Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/apbuchar/run/108659/Gau-31466.inp -scrdir=/home/apbuchar/run/108659/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31467. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-May-2015 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9476527.cx1b/rwf ---------------------------------------------------------------------- #p opt freq=NoRaman rwb97xd gen scrf=(cpcm,solvent=toluene) geom=(nocr owd) temperature=373.15 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,112=373150/1,3; 2/9=110,12=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=2101,71=1,72=13,74=-58,116=1/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,12=1/2; 99//99; 2/9=110,12=1/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,70=2105,71=1,72=13,74=-58,82=7,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=13/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,12=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sun May 3 08:12:21 2015, MaxMem= 5426380800 cpu: 1.4 (Enter /apps/gaussian/g09_c01/g09/l101.exe) ----- MDJ61 ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.69775 -0.33329 1.06631 N 2.27479 -2.43301 0.1158 O -0.35528 0.26246 -1.3165 O 2.29234 -0.28361 -1.7467 C -0.36692 1.54253 -0.96538 C -1.03637 2.46608 -1.80438 C -1.05599 3.81053 -1.46053 H -1.56868 4.50953 -2.11978 C -0.44743 4.29593 -0.29558 C 0.18977 3.37539 0.52435 H 0.66566 3.71858 1.44253 C 0.244 2.01346 0.20955 C -1.69458 1.95866 -3.05672 H -2.49763 1.2544 -2.81358 H -0.97593 1.42247 -3.68722 C 1.55859 -1.06519 2.04391 C 1.86474 -2.47604 1.54022 H -2.12151 2.78282 -3.63658 C -0.51256 5.76128 0.05708 H -0.10579 6.3862 -0.74647 H 0.05496 5.97679 0.96801 H -1.54696 6.08524 0.22514 C 1.02856 1.12309 1.14278 H 0.86717 1.45679 2.17728 H 2.09907 1.21682 0.93982 C -0.71927 -0.53912 1.51828 H -1.16077 -1.3481 0.93731 H -1.28833 0.36283 1.29404 C -0.68148 -0.88122 3.01852 H -1.22448 -1.81138 3.20478 H -1.16344 -0.10063 3.61234 C 0.81065 -1.01796 3.38407 H 1.01554 -1.90768 3.98544 H 1.14631 -0.15455 3.96516 H 2.50674 -0.52682 2.10299 H 2.70301 -2.86158 2.1428 C 0.72292 -3.50224 1.57816 H 0.64723 -3.96148 2.56704 H -0.24003 -3.04448 1.35574 C 1.05797 -4.5118 0.46806 H 1.40378 -5.46394 0.88001 H 0.17629 -4.70139 -0.14458 C 2.17364 -3.84875 -0.3453 H 1.99533 -3.86018 -1.42033 H 3.13485 -4.34099 -0.14113 C 3.6853 -2.00366 -0.0947 H 4.32304 -2.51762 0.63944 H 3.95667 -2.38474 -1.08556 C 3.96223 -0.52694 -0.08971 C 4.92208 0.04709 0.74237 H 5.42883 -0.57667 1.47777 C 5.25071 1.3977 0.63628 C 4.60349 2.15094 -0.3495 H 4.85958 3.20369 -0.45924 C 3.63323 1.6157 -1.1948 C 3.28811 0.26068 -1.03482 C 6.30886 2.01662 1.51679 H 6.38462 1.49608 2.47698 H 6.09267 3.07062 1.71961 H 7.29677 1.9724 1.04163 C 2.93791 2.44892 -2.23646 H 2.97133 1.95724 -3.21448 H 3.40758 3.43323 -2.32559 H 1.88046 2.59323 -1.98942 O 0.04257 -2.41959 -1.47503 C -1.02782 -2.75954 -2.29444 C -2.11681 -1.6989 -2.07751 O -2.7763 -1.23352 -2.97969 O -2.32183 -1.39257 -0.79318 C -3.33524 -0.4283 -0.4988 C -4.02663 -0.91009 0.77255 O -3.90859 -2.01478 1.23541 O -4.72218 0.08229 1.32396 C -5.34527 -0.14705 2.61846 H -4.66102 -0.77022 3.20114 C -5.49633 1.22099 3.25685 H -5.94952 1.11289 4.24708 H -4.52504 1.7109 3.3711 H -6.14498 1.86032 2.64843 C -6.66494 -0.87112 2.41592 H -7.35931 -0.2529 1.83598 H -6.52233 -1.82183 1.89601 H -7.12482 -1.08054 3.38705 Al 0.87805 -0.99445 -0.90048 C -0.6439 -2.97138 -3.75202 H -1.5147 -3.26852 -4.34683 H -0.21505 -2.05844 -4.16739 H 0.10193 -3.7715 -3.80357 C -2.72185 0.94957 -0.28475 H -1.99239 0.91357 0.52917 H -2.22708 1.27702 -1.20233 H -3.50268 1.67329 -0.03153 H -1.4675 -3.68709 -1.89781 H -4.05624 -0.40358 -1.31854 NAtoms= 94 NQM= 0 NQMF= 0 NMMI= 94 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 14 16 16 12 12 12 1 12 12 AtmWgt= 14.0030740 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 2 2 0 0 0 0 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 1 12 12 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 1 1 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 1 1 1 12 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 12 1 1 12 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 0 1 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 12 1 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 1 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 16 12 12 16 16 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 NucSpn= 0 1 1 1 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 16 16 12 1 12 1 1 1 12 AtmWgt= 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 0 0 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 27 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 26.9815413 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 5 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 14.6600000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 3.6415040 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 Atom 91 92 93 94 IAtWgt= 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sun May 3 08:12:22 2015, MaxMem= 5426380800 cpu: 3.5 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.4941 estimate D2E/DX2 ! ! R2 R(1,23) 1.4954 estimate D2E/DX2 ! ! R3 R(1,26) 1.5015 estimate D2E/DX2 ! ! R4 R(1,84) 2.0828 estimate D2E/DX2 ! ! R5 R(2,17) 1.4829 estimate D2E/DX2 ! ! R6 R(2,43) 1.4924 estimate D2E/DX2 ! ! R7 R(2,46) 1.4894 estimate D2E/DX2 ! ! R8 R(2,84) 2.2479 estimate D2E/DX2 ! ! R9 R(3,5) 1.3274 estimate D2E/DX2 ! ! R10 R(3,84) 1.8094 estimate D2E/DX2 ! ! R11 R(4,56) 1.3396 estimate D2E/DX2 ! ! R12 R(4,84) 1.7949 estimate D2E/DX2 ! ! R13 R(5,6) 1.416 estimate D2E/DX2 ! ! R14 R(5,12) 1.4055 estimate D2E/DX2 ! ! R15 R(6,7) 1.3879 estimate D2E/DX2 ! ! R16 R(6,13) 1.503 estimate D2E/DX2 ! ! R17 R(7,8) 1.0891 estimate D2E/DX2 ! ! R18 R(7,9) 1.4011 estimate D2E/DX2 ! ! R19 R(9,10) 1.3877 estimate D2E/DX2 ! ! R20 R(9,19) 1.5086 estimate D2E/DX2 ! ! R21 R(10,11) 1.0896 estimate D2E/DX2 ! ! R22 R(10,12) 1.3989 estimate D2E/DX2 ! ! R23 R(12,23) 1.5097 estimate D2E/DX2 ! ! R24 R(13,14) 1.0954 estimate D2E/DX2 ! ! R25 R(13,15) 1.0961 estimate D2E/DX2 ! ! R26 R(13,18) 1.0944 estimate D2E/DX2 ! ! R27 R(16,17) 1.529 estimate D2E/DX2 ! ! R28 R(16,32) 1.5355 estimate D2E/DX2 ! ! R29 R(16,35) 1.0919 estimate D2E/DX2 ! ! R30 R(17,36) 1.102 estimate D2E/DX2 ! ! R31 R(17,37) 1.5357 estimate D2E/DX2 ! ! R32 R(19,20) 1.0962 estimate D2E/DX2 ! ! R33 R(19,21) 1.0947 estimate D2E/DX2 ! ! R34 R(19,22) 1.0969 estimate D2E/DX2 ! ! R35 R(23,24) 1.0989 estimate D2E/DX2 ! ! R36 R(23,25) 1.0936 estimate D2E/DX2 ! ! R37 R(26,27) 1.0895 estimate D2E/DX2 ! ! R38 R(26,28) 1.0898 estimate D2E/DX2 ! ! R39 R(26,29) 1.5392 estimate D2E/DX2 ! ! R40 R(29,30) 1.093 estimate D2E/DX2 ! ! R41 R(29,31) 1.0928 estimate D2E/DX2 ! ! R42 R(29,32) 1.5423 estimate D2E/DX2 ! ! R43 R(32,33) 1.0933 estimate D2E/DX2 ! ! R44 R(32,34) 1.0935 estimate D2E/DX2 ! ! R45 R(37,38) 1.0929 estimate D2E/DX2 ! ! R46 R(37,39) 1.0892 estimate D2E/DX2 ! ! R47 R(37,40) 1.5375 estimate D2E/DX2 ! ! R48 R(40,41) 1.0936 estimate D2E/DX2 ! ! R49 R(40,42) 1.0902 estimate D2E/DX2 ! ! R50 R(40,43) 1.5316 estimate D2E/DX2 ! ! R51 R(43,44) 1.0898 estimate D2E/DX2 ! ! R52 R(43,45) 1.0991 estimate D2E/DX2 ! ! R53 R(46,47) 1.0999 estimate D2E/DX2 ! ! R54 R(46,48) 1.0957 estimate D2E/DX2 ! ! R55 R(46,49) 1.5025 estimate D2E/DX2 ! ! R56 R(49,50) 1.394 estimate D2E/DX2 ! ! R57 R(49,56) 1.4029 estimate D2E/DX2 ! ! R58 R(50,51) 1.0894 estimate D2E/DX2 ! ! R59 R(50,52) 1.3941 estimate D2E/DX2 ! ! R60 R(52,53) 1.3993 estimate D2E/DX2 ! ! R61 R(52,57) 1.5093 estimate D2E/DX2 ! ! R62 R(53,54) 1.089 estimate D2E/DX2 ! ! R63 R(53,55) 1.3937 estimate D2E/DX2 ! ! R64 R(55,56) 1.4074 estimate D2E/DX2 ! ! R65 R(55,61) 1.5043 estimate D2E/DX2 ! ! R66 R(57,58) 1.0948 estimate D2E/DX2 ! ! R67 R(57,59) 1.0949 estimate D2E/DX2 ! ! R68 R(57,60) 1.0971 estimate D2E/DX2 ! ! R69 R(61,62) 1.0952 estimate D2E/DX2 ! ! R70 R(61,63) 1.0943 estimate D2E/DX2 ! ! R71 R(61,64) 1.0955 estimate D2E/DX2 ! ! R72 R(65,66) 1.3902 estimate D2E/DX2 ! ! R73 R(65,84) 1.749 estimate D2E/DX2 ! ! R74 R(66,67) 1.5355 estimate D2E/DX2 ! ! R75 R(66,85) 1.5221 estimate D2E/DX2 ! ! R76 R(66,93) 1.1005 estimate D2E/DX2 ! ! R77 R(67,68) 1.2105 estimate D2E/DX2 ! ! R78 R(67,69) 1.3362 estimate D2E/DX2 ! ! R79 R(69,70) 1.4295 estimate D2E/DX2 ! ! R80 R(70,71) 1.5253 estimate D2E/DX2 ! ! R81 R(70,89) 1.5233 estimate D2E/DX2 ! ! R82 R(70,94) 1.092 estimate D2E/DX2 ! ! R83 R(71,72) 1.2035 estimate D2E/DX2 ! ! R84 R(71,73) 1.3314 estimate D2E/DX2 ! ! R85 R(73,74) 1.4548 estimate D2E/DX2 ! ! R86 R(74,75) 1.0936 estimate D2E/DX2 ! ! R87 R(74,76) 1.5172 estimate D2E/DX2 ! ! R88 R(74,80) 1.5188 estimate D2E/DX2 ! ! R89 R(76,77) 1.0944 estimate D2E/DX2 ! ! R90 R(76,78) 1.0938 estimate D2E/DX2 ! ! R91 R(76,79) 1.0953 estimate D2E/DX2 ! ! R92 R(80,81) 1.0958 estimate D2E/DX2 ! ! R93 R(80,82) 1.0929 estimate D2E/DX2 ! ! R94 R(80,83) 1.0947 estimate D2E/DX2 ! ! R95 R(85,86) 1.0956 estimate D2E/DX2 ! ! R96 R(85,87) 1.0908 estimate D2E/DX2 ! ! R97 R(85,88) 1.095 estimate D2E/DX2 ! ! R98 R(89,90) 1.0936 estimate D2E/DX2 ! ! R99 R(89,91) 1.0927 estimate D2E/DX2 ! ! R100 R(89,92) 1.0943 estimate D2E/DX2 ! ! A1 A(16,1,23) 108.4302 estimate D2E/DX2 ! ! A2 A(16,1,26) 106.2379 estimate D2E/DX2 ! ! A3 A(16,1,84) 114.3614 estimate D2E/DX2 ! ! A4 A(23,1,26) 109.0789 estimate D2E/DX2 ! ! A5 A(23,1,84) 109.7723 estimate D2E/DX2 ! ! A6 A(26,1,84) 108.8098 estimate D2E/DX2 ! ! A7 A(17,2,43) 104.5083 estimate D2E/DX2 ! ! A8 A(17,2,46) 113.9544 estimate D2E/DX2 ! ! A9 A(17,2,84) 106.3215 estimate D2E/DX2 ! ! A10 A(43,2,46) 107.097 estimate D2E/DX2 ! ! A11 A(43,2,84) 115.1695 estimate D2E/DX2 ! ! A12 A(46,2,84) 109.8811 estimate D2E/DX2 ! ! A13 A(5,3,84) 127.9547 estimate D2E/DX2 ! ! A14 A(56,4,84) 119.7411 estimate D2E/DX2 ! ! A15 A(3,5,6) 118.45 estimate D2E/DX2 ! ! A16 A(3,5,12) 122.7119 estimate D2E/DX2 ! ! A17 A(6,5,12) 118.8342 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.4535 estimate D2E/DX2 ! ! A19 A(5,6,13) 118.7207 estimate D2E/DX2 ! ! A20 A(7,6,13) 121.8219 estimate D2E/DX2 ! ! A21 A(6,7,8) 118.584 estimate D2E/DX2 ! ! A22 A(6,7,9) 122.3754 estimate D2E/DX2 ! ! A23 A(8,7,9) 119.0398 estimate D2E/DX2 ! ! A24 A(7,9,10) 117.4447 estimate D2E/DX2 ! ! A25 A(7,9,19) 120.8059 estimate D2E/DX2 ! ! A26 A(10,9,19) 121.7386 estimate D2E/DX2 ! ! A27 A(9,10,11) 119.3074 estimate D2E/DX2 ! ! A28 A(9,10,12) 122.0508 estimate D2E/DX2 ! ! A29 A(11,10,12) 118.6417 estimate D2E/DX2 ! ! A30 A(5,12,10) 119.8328 estimate D2E/DX2 ! ! A31 A(5,12,23) 123.0261 estimate D2E/DX2 ! ! A32 A(10,12,23) 117.0794 estimate D2E/DX2 ! ! A33 A(6,13,14) 110.6795 estimate D2E/DX2 ! ! A34 A(6,13,15) 110.9347 estimate D2E/DX2 ! ! A35 A(6,13,18) 110.9813 estimate D2E/DX2 ! ! A36 A(14,13,15) 107.0866 estimate D2E/DX2 ! ! A37 A(14,13,18) 108.4072 estimate D2E/DX2 ! ! A38 A(15,13,18) 108.6247 estimate D2E/DX2 ! ! A39 A(1,16,17) 110.5981 estimate D2E/DX2 ! ! A40 A(1,16,32) 105.9832 estimate D2E/DX2 ! ! A41 A(1,16,35) 107.1078 estimate D2E/DX2 ! ! A42 A(17,16,32) 114.4204 estimate D2E/DX2 ! ! A43 A(17,16,35) 107.3911 estimate D2E/DX2 ! ! A44 A(32,16,35) 111.1358 estimate D2E/DX2 ! ! A45 A(2,17,16) 110.183 estimate D2E/DX2 ! ! A46 A(2,17,36) 108.9687 estimate D2E/DX2 ! ! A47 A(2,17,37) 104.402 estimate D2E/DX2 ! ! A48 A(16,17,36) 107.1569 estimate D2E/DX2 ! ! A49 A(16,17,37) 117.36 estimate D2E/DX2 ! ! A50 A(36,17,37) 108.5596 estimate D2E/DX2 ! ! A51 A(9,19,20) 111.4915 estimate D2E/DX2 ! ! A52 A(9,19,21) 111.3078 estimate D2E/DX2 ! ! A53 A(9,19,22) 111.3095 estimate D2E/DX2 ! ! A54 A(20,19,21) 107.7804 estimate D2E/DX2 ! ! A55 A(20,19,22) 107.0898 estimate D2E/DX2 ! ! A56 A(21,19,22) 107.6529 estimate D2E/DX2 ! ! A57 A(1,23,12) 115.3278 estimate D2E/DX2 ! ! A58 A(1,23,24) 108.1428 estimate D2E/DX2 ! ! A59 A(1,23,25) 106.8897 estimate D2E/DX2 ! ! A60 A(12,23,24) 109.0568 estimate D2E/DX2 ! ! A61 A(12,23,25) 110.0864 estimate D2E/DX2 ! ! A62 A(24,23,25) 107.0038 estimate D2E/DX2 ! ! A63 A(1,26,27) 108.8875 estimate D2E/DX2 ! ! A64 A(1,26,28) 108.5058 estimate D2E/DX2 ! ! A65 A(1,26,29) 107.4985 estimate D2E/DX2 ! ! A66 A(27,26,28) 107.0513 estimate D2E/DX2 ! ! A67 A(27,26,29) 111.3879 estimate D2E/DX2 ! ! A68 A(28,26,29) 113.4112 estimate D2E/DX2 ! ! A69 A(26,29,30) 110.0616 estimate D2E/DX2 ! ! A70 A(26,29,31) 111.1029 estimate D2E/DX2 ! ! A71 A(26,29,32) 105.9305 estimate D2E/DX2 ! ! A72 A(30,29,31) 107.2277 estimate D2E/DX2 ! ! A73 A(30,29,32) 111.3937 estimate D2E/DX2 ! ! A74 A(31,29,32) 111.1744 estimate D2E/DX2 ! ! A75 A(16,32,29) 105.4927 estimate D2E/DX2 ! ! A76 A(16,32,33) 111.3323 estimate D2E/DX2 ! ! A77 A(16,32,34) 109.7893 estimate D2E/DX2 ! ! A78 A(29,32,33) 112.5721 estimate D2E/DX2 ! ! A79 A(29,32,34) 110.6654 estimate D2E/DX2 ! ! A80 A(33,32,34) 107.0212 estimate D2E/DX2 ! ! A81 A(17,37,38) 110.7707 estimate D2E/DX2 ! ! A82 A(17,37,39) 111.8064 estimate D2E/DX2 ! ! A83 A(17,37,40) 105.0061 estimate D2E/DX2 ! ! A84 A(38,37,39) 107.4662 estimate D2E/DX2 ! ! A85 A(38,37,40) 113.1084 estimate D2E/DX2 ! ! A86 A(39,37,40) 108.7353 estimate D2E/DX2 ! ! A87 A(37,40,41) 111.6322 estimate D2E/DX2 ! ! A88 A(37,40,42) 110.1019 estimate D2E/DX2 ! ! A89 A(37,40,43) 104.9458 estimate D2E/DX2 ! ! A90 A(41,40,42) 108.4215 estimate D2E/DX2 ! ! A91 A(41,40,43) 110.2808 estimate D2E/DX2 ! ! A92 A(42,40,43) 111.4655 estimate D2E/DX2 ! ! A93 A(2,43,40) 107.2156 estimate D2E/DX2 ! ! A94 A(2,43,44) 109.0158 estimate D2E/DX2 ! ! A95 A(2,43,45) 107.9514 estimate D2E/DX2 ! ! A96 A(40,43,44) 113.5862 estimate D2E/DX2 ! ! A97 A(40,43,45) 110.1528 estimate D2E/DX2 ! ! A98 A(44,43,45) 108.763 estimate D2E/DX2 ! ! A99 A(2,46,47) 108.6676 estimate D2E/DX2 ! ! A100 A(2,46,48) 105.1947 estimate D2E/DX2 ! ! A101 A(2,46,49) 117.2212 estimate D2E/DX2 ! ! A102 A(47,46,48) 107.3049 estimate D2E/DX2 ! ! A103 A(47,46,49) 110.4978 estimate D2E/DX2 ! ! A104 A(48,46,49) 107.4077 estimate D2E/DX2 ! ! A105 A(46,49,50) 122.2513 estimate D2E/DX2 ! ! A106 A(46,49,56) 117.4519 estimate D2E/DX2 ! ! A107 A(50,49,56) 120.1209 estimate D2E/DX2 ! ! A108 A(49,50,51) 119.1751 estimate D2E/DX2 ! ! A109 A(49,50,52) 121.0546 estimate D2E/DX2 ! ! A110 A(51,50,52) 119.7664 estimate D2E/DX2 ! ! A111 A(50,52,53) 117.7816 estimate D2E/DX2 ! ! A112 A(50,52,57) 121.2091 estimate D2E/DX2 ! ! A113 A(53,52,57) 120.9647 estimate D2E/DX2 ! ! A114 A(52,53,54) 118.8563 estimate D2E/DX2 ! ! A115 A(52,53,55) 122.8571 estimate D2E/DX2 ! ! A116 A(54,53,55) 118.2845 estimate D2E/DX2 ! ! A117 A(53,55,56) 118.1332 estimate D2E/DX2 ! ! A118 A(53,55,61) 121.9422 estimate D2E/DX2 ! ! A119 A(56,55,61) 119.9112 estimate D2E/DX2 ! ! A120 A(4,56,49) 119.1492 estimate D2E/DX2 ! ! A121 A(4,56,55) 120.8678 estimate D2E/DX2 ! ! A122 A(49,56,55) 119.9523 estimate D2E/DX2 ! ! A123 A(52,57,58) 111.4183 estimate D2E/DX2 ! ! A124 A(52,57,59) 111.3697 estimate D2E/DX2 ! ! A125 A(52,57,60) 111.2286 estimate D2E/DX2 ! ! A126 A(58,57,59) 107.9932 estimate D2E/DX2 ! ! A127 A(58,57,60) 107.3596 estimate D2E/DX2 ! ! A128 A(59,57,60) 107.2672 estimate D2E/DX2 ! ! A129 A(55,61,62) 110.831 estimate D2E/DX2 ! ! A130 A(55,61,63) 110.871 estimate D2E/DX2 ! ! A131 A(55,61,64) 111.2847 estimate D2E/DX2 ! ! A132 A(62,61,63) 108.5427 estimate D2E/DX2 ! ! A133 A(62,61,64) 106.8565 estimate D2E/DX2 ! ! A134 A(63,61,64) 108.3121 estimate D2E/DX2 ! ! A135 A(66,65,84) 139.521 estimate D2E/DX2 ! ! A136 A(65,66,67) 107.0893 estimate D2E/DX2 ! ! A137 A(65,66,85) 113.844 estimate D2E/DX2 ! ! A138 A(65,66,93) 107.5351 estimate D2E/DX2 ! ! A139 A(67,66,85) 114.2236 estimate D2E/DX2 ! ! A140 A(67,66,93) 104.3555 estimate D2E/DX2 ! ! A141 A(85,66,93) 109.1846 estimate D2E/DX2 ! ! A142 A(66,67,68) 123.1344 estimate D2E/DX2 ! ! A143 A(66,67,69) 113.7637 estimate D2E/DX2 ! ! A144 A(68,67,69) 122.9984 estimate D2E/DX2 ! ! A145 A(67,69,70) 117.4752 estimate D2E/DX2 ! ! A146 A(69,70,71) 106.2556 estimate D2E/DX2 ! ! A147 A(69,70,89) 110.708 estimate D2E/DX2 ! ! A148 A(69,70,94) 109.1936 estimate D2E/DX2 ! ! A149 A(71,70,89) 110.5547 estimate D2E/DX2 ! ! A150 A(71,70,94) 109.4861 estimate D2E/DX2 ! ! A151 A(89,70,94) 110.5408 estimate D2E/DX2 ! ! A152 A(70,71,72) 124.474 estimate D2E/DX2 ! ! A153 A(70,71,73) 110.2779 estimate D2E/DX2 ! ! A154 A(72,71,73) 125.1763 estimate D2E/DX2 ! ! A155 A(71,73,74) 118.3434 estimate D2E/DX2 ! ! A156 A(73,74,75) 107.2135 estimate D2E/DX2 ! ! A157 A(73,74,76) 105.9558 estimate D2E/DX2 ! ! A158 A(73,74,80) 109.1849 estimate D2E/DX2 ! ! A159 A(75,74,76) 110.604 estimate D2E/DX2 ! ! A160 A(75,74,80) 110.0613 estimate D2E/DX2 ! ! A161 A(76,74,80) 113.5445 estimate D2E/DX2 ! ! A162 A(74,76,77) 109.4445 estimate D2E/DX2 ! ! A163 A(74,76,78) 111.0628 estimate D2E/DX2 ! ! A164 A(74,76,79) 110.5826 estimate D2E/DX2 ! ! A165 A(77,76,78) 108.5093 estimate D2E/DX2 ! ! A166 A(77,76,79) 108.3634 estimate D2E/DX2 ! ! A167 A(78,76,79) 108.8112 estimate D2E/DX2 ! ! A168 A(74,80,81) 110.6228 estimate D2E/DX2 ! ! A169 A(74,80,82) 111.3925 estimate D2E/DX2 ! ! A170 A(74,80,83) 109.749 estimate D2E/DX2 ! ! A171 A(81,80,82) 108.7653 estimate D2E/DX2 ! ! A172 A(81,80,83) 108.1336 estimate D2E/DX2 ! ! A173 A(82,80,83) 108.0833 estimate D2E/DX2 ! ! A174 A(1,84,2) 80.2128 estimate D2E/DX2 ! ! A175 A(1,84,3) 86.4227 estimate D2E/DX2 ! ! A176 A(1,84,4) 112.8118 estimate D2E/DX2 ! ! A177 A(1,84,65) 121.8372 estimate D2E/DX2 ! ! A178 A(2,84,4) 88.6818 estimate D2E/DX2 ! ! A179 A(2,84,65) 85.6342 estimate D2E/DX2 ! ! A180 A(3,84,4) 98.8346 estimate D2E/DX2 ! ! A181 A(3,84,65) 99.4904 estimate D2E/DX2 ! ! A182 A(4,84,65) 122.9706 estimate D2E/DX2 ! ! A183 A(66,85,86) 110.9252 estimate D2E/DX2 ! ! A184 A(66,85,87) 110.3237 estimate D2E/DX2 ! ! A185 A(66,85,88) 108.576 estimate D2E/DX2 ! ! A186 A(86,85,87) 109.4346 estimate D2E/DX2 ! ! A187 A(86,85,88) 108.5189 estimate D2E/DX2 ! ! A188 A(87,85,88) 109.0158 estimate D2E/DX2 ! ! A189 A(70,89,90) 110.0848 estimate D2E/DX2 ! ! A190 A(70,89,91) 109.5959 estimate D2E/DX2 ! ! A191 A(70,89,92) 110.0831 estimate D2E/DX2 ! ! A192 A(90,89,91) 109.4409 estimate D2E/DX2 ! ! A193 A(90,89,92) 108.9956 estimate D2E/DX2 ! ! A194 A(91,89,92) 108.6144 estimate D2E/DX2 ! ! A195 L(2,84,3,1,-1) 166.6356 estimate D2E/DX2 ! ! A196 L(2,84,3,1,-2) 182.4682 estimate D2E/DX2 ! ! D1 D(23,1,16,17) -148.8403 estimate D2E/DX2 ! ! D2 D(23,1,16,32) 86.6132 estimate D2E/DX2 ! ! D3 D(23,1,16,35) -32.1116 estimate D2E/DX2 ! ! D4 D(26,1,16,17) 94.036 estimate D2E/DX2 ! ! D5 D(26,1,16,32) -30.5104 estimate D2E/DX2 ! ! D6 D(26,1,16,35) -149.2352 estimate D2E/DX2 ! ! D7 D(84,1,16,17) -25.9988 estimate D2E/DX2 ! ! D8 D(84,1,16,32) -150.5452 estimate D2E/DX2 ! ! D9 D(84,1,16,35) 90.73 estimate D2E/DX2 ! ! D10 D(16,1,23,12) 179.8878 estimate D2E/DX2 ! ! D11 D(16,1,23,24) -57.7538 estimate D2E/DX2 ! ! D12 D(16,1,23,25) 57.1501 estimate D2E/DX2 ! ! D13 D(26,1,23,12) -64.8265 estimate D2E/DX2 ! ! D14 D(26,1,23,24) 57.532 estimate D2E/DX2 ! ! D15 D(26,1,23,25) 172.4359 estimate D2E/DX2 ! ! D16 D(84,1,23,12) 54.3089 estimate D2E/DX2 ! ! D17 D(84,1,23,24) 176.6674 estimate D2E/DX2 ! ! D18 D(84,1,23,25) -68.4287 estimate D2E/DX2 ! ! D19 D(16,1,26,27) -98.1094 estimate D2E/DX2 ! ! D20 D(16,1,26,28) 145.702 estimate D2E/DX2 ! ! D21 D(16,1,26,29) 22.6878 estimate D2E/DX2 ! ! D22 D(23,1,26,27) 145.2011 estimate D2E/DX2 ! ! D23 D(23,1,26,28) 29.0124 estimate D2E/DX2 ! ! D24 D(23,1,26,29) -94.0018 estimate D2E/DX2 ! ! D25 D(84,1,26,27) 25.4686 estimate D2E/DX2 ! ! D26 D(84,1,26,28) -90.72 estimate D2E/DX2 ! ! D27 D(84,1,26,29) 146.2658 estimate D2E/DX2 ! ! D28 D(16,1,84,2) 2.0089 estimate D2E/DX2 ! ! D29 D(16,1,84,3) 179.5407 estimate D2E/DX2 ! ! D30 D(16,1,84,4) -82.3741 estimate D2E/DX2 ! ! D31 D(16,1,84,65) 80.5866 estimate D2E/DX2 ! ! D32 D(23,1,84,2) 124.1202 estimate D2E/DX2 ! ! D33 D(23,1,84,3) -58.348 estimate D2E/DX2 ! ! D34 D(23,1,84,4) 39.7372 estimate D2E/DX2 ! ! D35 D(23,1,84,65) -157.3021 estimate D2E/DX2 ! ! D36 D(26,1,84,2) -116.5793 estimate D2E/DX2 ! ! D37 D(26,1,84,3) 60.9525 estimate D2E/DX2 ! ! D38 D(26,1,84,4) 159.0378 estimate D2E/DX2 ! ! D39 D(26,1,84,65) -38.0016 estimate D2E/DX2 ! ! D40 D(43,2,17,16) -164.8557 estimate D2E/DX2 ! ! D41 D(43,2,17,36) 77.8422 estimate D2E/DX2 ! ! D42 D(43,2,17,37) -37.991 estimate D2E/DX2 ! ! D43 D(46,2,17,16) 78.5762 estimate D2E/DX2 ! ! D44 D(46,2,17,36) -38.7259 estimate D2E/DX2 ! ! D45 D(46,2,17,37) -154.5591 estimate D2E/DX2 ! ! D46 D(84,2,17,16) -42.6115 estimate D2E/DX2 ! ! D47 D(84,2,17,36) -159.9136 estimate D2E/DX2 ! ! D48 D(84,2,17,37) 84.2532 estimate D2E/DX2 ! ! D49 D(17,2,43,40) 30.3229 estimate D2E/DX2 ! ! D50 D(17,2,43,44) 153.6804 estimate D2E/DX2 ! ! D51 D(17,2,43,45) -88.3316 estimate D2E/DX2 ! ! D52 D(46,2,43,40) 151.5457 estimate D2E/DX2 ! ! D53 D(46,2,43,44) -85.0969 estimate D2E/DX2 ! ! D54 D(46,2,43,45) 32.8912 estimate D2E/DX2 ! ! D55 D(84,2,43,40) -85.9302 estimate D2E/DX2 ! ! D56 D(84,2,43,44) 37.4273 estimate D2E/DX2 ! ! D57 D(84,2,43,45) 155.4153 estimate D2E/DX2 ! ! D58 D(17,2,46,47) 43.8555 estimate D2E/DX2 ! ! D59 D(17,2,46,48) 158.5076 estimate D2E/DX2 ! ! D60 D(17,2,46,49) -82.2618 estimate D2E/DX2 ! ! D61 D(43,2,46,47) -71.1975 estimate D2E/DX2 ! ! D62 D(43,2,46,48) 43.4546 estimate D2E/DX2 ! ! D63 D(43,2,46,49) 162.6851 estimate D2E/DX2 ! ! D64 D(84,2,46,47) 163.0426 estimate D2E/DX2 ! ! D65 D(84,2,46,48) -82.3053 estimate D2E/DX2 ! ! D66 D(84,2,46,49) 36.9253 estimate D2E/DX2 ! ! D67 D(17,2,84,1) 22.453 estimate D2E/DX2 ! ! D68 D(17,2,84,4) 135.8753 estimate D2E/DX2 ! ! D69 D(17,2,84,65) -100.9158 estimate D2E/DX2 ! ! D70 D(43,2,84,1) 137.6688 estimate D2E/DX2 ! ! D71 D(43,2,84,4) -108.9089 estimate D2E/DX2 ! ! D72 D(43,2,84,65) 14.3 estimate D2E/DX2 ! ! D73 D(46,2,84,1) -101.3103 estimate D2E/DX2 ! ! D74 D(46,2,84,4) 12.112 estimate D2E/DX2 ! ! D75 D(46,2,84,65) 135.3209 estimate D2E/DX2 ! ! D76 D(84,3,5,6) 153.1545 estimate D2E/DX2 ! ! D77 D(84,3,5,12) -27.5701 estimate D2E/DX2 ! ! D78 D(5,3,84,1) 48.8072 estimate D2E/DX2 ! ! D79 D(5,3,84,4) -63.7379 estimate D2E/DX2 ! ! D80 D(5,3,84,65) 170.5038 estimate D2E/DX2 ! ! D81 D(84,4,56,49) 57.9002 estimate D2E/DX2 ! ! D82 D(84,4,56,55) -120.0842 estimate D2E/DX2 ! ! D83 D(56,4,84,1) 18.5507 estimate D2E/DX2 ! ! D84 D(56,4,84,2) -60.2548 estimate D2E/DX2 ! ! D85 D(56,4,84,3) 108.3714 estimate D2E/DX2 ! ! D86 D(56,4,84,65) -144.188 estimate D2E/DX2 ! ! D87 D(3,5,6,7) -179.6916 estimate D2E/DX2 ! ! D88 D(3,5,6,13) -0.3987 estimate D2E/DX2 ! ! D89 D(12,5,6,7) 1.0045 estimate D2E/DX2 ! ! D90 D(12,5,6,13) -179.7026 estimate D2E/DX2 ! ! D91 D(3,5,12,10) -179.7072 estimate D2E/DX2 ! ! D92 D(3,5,12,23) 3.2365 estimate D2E/DX2 ! ! D93 D(6,5,12,10) -0.4345 estimate D2E/DX2 ! ! D94 D(6,5,12,23) -177.4908 estimate D2E/DX2 ! ! D95 D(5,6,7,8) 179.5553 estimate D2E/DX2 ! ! D96 D(5,6,7,9) -0.7913 estimate D2E/DX2 ! ! D97 D(13,6,7,8) 0.2851 estimate D2E/DX2 ! ! D98 D(13,6,7,9) 179.9386 estimate D2E/DX2 ! ! D99 D(5,6,13,14) 62.8858 estimate D2E/DX2 ! ! D100 D(5,6,13,15) -55.842 estimate D2E/DX2 ! ! D101 D(5,6,13,18) -176.701 estimate D2E/DX2 ! ! D102 D(7,6,13,14) -117.8389 estimate D2E/DX2 ! ! D103 D(7,6,13,15) 123.4334 estimate D2E/DX2 ! ! D104 D(7,6,13,18) 2.5744 estimate D2E/DX2 ! ! D105 D(6,7,9,10) -0.0197 estimate D2E/DX2 ! ! D106 D(6,7,9,19) -178.8447 estimate D2E/DX2 ! ! D107 D(8,7,9,10) 179.6322 estimate D2E/DX2 ! ! D108 D(8,7,9,19) 0.8072 estimate D2E/DX2 ! ! D109 D(7,9,10,11) -179.4722 estimate D2E/DX2 ! ! D110 D(7,9,10,12) 0.6182 estimate D2E/DX2 ! ! D111 D(19,9,10,11) -0.6588 estimate D2E/DX2 ! ! D112 D(19,9,10,12) 179.4315 estimate D2E/DX2 ! ! D113 D(7,9,19,20) -56.7299 estimate D2E/DX2 ! ! D114 D(7,9,19,21) -177.1172 estimate D2E/DX2 ! ! D115 D(7,9,19,22) 62.7813 estimate D2E/DX2 ! ! D116 D(10,9,19,20) 124.4962 estimate D2E/DX2 ! ! D117 D(10,9,19,21) 4.1088 estimate D2E/DX2 ! ! D118 D(10,9,19,22) -115.9926 estimate D2E/DX2 ! ! D119 D(9,10,12,5) -0.3904 estimate D2E/DX2 ! ! D120 D(9,10,12,23) 176.8378 estimate D2E/DX2 ! ! D121 D(11,10,12,5) 179.6993 estimate D2E/DX2 ! ! D122 D(11,10,12,23) -3.0724 estimate D2E/DX2 ! ! D123 D(5,12,23,1) -22.8501 estimate D2E/DX2 ! ! D124 D(5,12,23,24) -144.7184 estimate D2E/DX2 ! ! D125 D(5,12,23,25) 98.1685 estimate D2E/DX2 ! ! D126 D(10,12,23,1) 160.0178 estimate D2E/DX2 ! ! D127 D(10,12,23,24) 38.1495 estimate D2E/DX2 ! ! D128 D(10,12,23,25) -78.9636 estimate D2E/DX2 ! ! D129 D(1,16,17,2) 46.5005 estimate D2E/DX2 ! ! D130 D(1,16,17,36) 164.9205 estimate D2E/DX2 ! ! D131 D(1,16,17,37) -72.7474 estimate D2E/DX2 ! ! D132 D(32,16,17,2) 166.0854 estimate D2E/DX2 ! ! D133 D(32,16,17,36) -75.4946 estimate D2E/DX2 ! ! D134 D(32,16,17,37) 46.8375 estimate D2E/DX2 ! ! D135 D(35,16,17,2) -70.0529 estimate D2E/DX2 ! ! D136 D(35,16,17,36) 48.3671 estimate D2E/DX2 ! ! D137 D(35,16,17,37) 170.6992 estimate D2E/DX2 ! ! D138 D(1,16,32,29) 26.4478 estimate D2E/DX2 ! ! D139 D(1,16,32,33) 148.8505 estimate D2E/DX2 ! ! D140 D(1,16,32,34) -92.8228 estimate D2E/DX2 ! ! D141 D(17,16,32,29) -95.6907 estimate D2E/DX2 ! ! D142 D(17,16,32,33) 26.7121 estimate D2E/DX2 ! ! D143 D(17,16,32,34) 145.0387 estimate D2E/DX2 ! ! D144 D(35,16,32,29) 142.4751 estimate D2E/DX2 ! ! D145 D(35,16,32,33) -95.1222 estimate D2E/DX2 ! ! D146 D(35,16,32,34) 23.2044 estimate D2E/DX2 ! ! D147 D(2,17,37,38) 153.7535 estimate D2E/DX2 ! ! D148 D(2,17,37,39) -86.412 estimate D2E/DX2 ! ! D149 D(2,17,37,40) 31.3253 estimate D2E/DX2 ! ! D150 D(16,17,37,38) -83.9729 estimate D2E/DX2 ! ! D151 D(16,17,37,39) 35.8616 estimate D2E/DX2 ! ! D152 D(16,17,37,40) 153.5988 estimate D2E/DX2 ! ! D153 D(36,17,37,38) 37.6351 estimate D2E/DX2 ! ! D154 D(36,17,37,39) 157.4696 estimate D2E/DX2 ! ! D155 D(36,17,37,40) -84.7932 estimate D2E/DX2 ! ! D156 D(1,26,29,30) -126.5592 estimate D2E/DX2 ! ! D157 D(1,26,29,31) 114.8271 estimate D2E/DX2 ! ! D158 D(1,26,29,32) -6.023 estimate D2E/DX2 ! ! D159 D(27,26,29,30) -7.3502 estimate D2E/DX2 ! ! D160 D(27,26,29,31) -125.9639 estimate D2E/DX2 ! ! D161 D(27,26,29,32) 113.1861 estimate D2E/DX2 ! ! D162 D(28,26,29,30) 113.4963 estimate D2E/DX2 ! ! D163 D(28,26,29,31) -5.1174 estimate D2E/DX2 ! ! D164 D(28,26,29,32) -125.9674 estimate D2E/DX2 ! ! D165 D(26,29,32,16) -12.348 estimate D2E/DX2 ! ! D166 D(26,29,32,33) -133.9511 estimate D2E/DX2 ! ! D167 D(26,29,32,34) 106.3398 estimate D2E/DX2 ! ! D168 D(30,29,32,16) 107.3187 estimate D2E/DX2 ! ! D169 D(30,29,32,33) -14.2844 estimate D2E/DX2 ! ! D170 D(30,29,32,34) -133.9935 estimate D2E/DX2 ! ! D171 D(31,29,32,16) -133.1517 estimate D2E/DX2 ! ! D172 D(31,29,32,33) 105.2452 estimate D2E/DX2 ! ! D173 D(31,29,32,34) -14.4639 estimate D2E/DX2 ! ! D174 D(17,37,40,41) 106.8698 estimate D2E/DX2 ! ! D175 D(17,37,40,42) -132.6567 estimate D2E/DX2 ! ! D176 D(17,37,40,43) -12.5892 estimate D2E/DX2 ! ! D177 D(38,37,40,41) -14.0316 estimate D2E/DX2 ! ! D178 D(38,37,40,42) 106.4419 estimate D2E/DX2 ! ! D179 D(38,37,40,43) -133.4906 estimate D2E/DX2 ! ! D180 D(39,37,40,41) -133.327 estimate D2E/DX2 ! ! D181 D(39,37,40,42) -12.8534 estimate D2E/DX2 ! ! D182 D(39,37,40,43) 107.214 estimate D2E/DX2 ! ! D183 D(37,40,43,2) -10.4509 estimate D2E/DX2 ! ! D184 D(37,40,43,44) -130.9475 estimate D2E/DX2 ! ! D185 D(37,40,43,45) 106.77 estimate D2E/DX2 ! ! D186 D(41,40,43,2) -130.8097 estimate D2E/DX2 ! ! D187 D(41,40,43,44) 108.6937 estimate D2E/DX2 ! ! D188 D(41,40,43,45) -13.5889 estimate D2E/DX2 ! ! D189 D(42,40,43,2) 108.7059 estimate D2E/DX2 ! ! D190 D(42,40,43,44) -11.7907 estimate D2E/DX2 ! ! D191 D(42,40,43,45) -134.0733 estimate D2E/DX2 ! ! D192 D(2,46,49,50) 126.03 estimate D2E/DX2 ! ! D193 D(2,46,49,56) -58.7897 estimate D2E/DX2 ! ! D194 D(47,46,49,50) 0.82 estimate D2E/DX2 ! ! D195 D(47,46,49,56) 176.0003 estimate D2E/DX2 ! ! D196 D(48,46,49,50) -115.9247 estimate D2E/DX2 ! ! D197 D(48,46,49,56) 59.2556 estimate D2E/DX2 ! ! D198 D(46,49,50,51) -5.5698 estimate D2E/DX2 ! ! D199 D(46,49,50,52) 173.7139 estimate D2E/DX2 ! ! D200 D(56,49,50,51) 179.3752 estimate D2E/DX2 ! ! D201 D(56,49,50,52) -1.3411 estimate D2E/DX2 ! ! D202 D(46,49,56,4) 10.2419 estimate D2E/DX2 ! ! D203 D(46,49,56,55) -171.7548 estimate D2E/DX2 ! ! D204 D(50,49,56,4) -174.4703 estimate D2E/DX2 ! ! D205 D(50,49,56,55) 3.533 estimate D2E/DX2 ! ! D206 D(49,50,52,53) -1.1828 estimate D2E/DX2 ! ! D207 D(49,50,52,57) -178.7748 estimate D2E/DX2 ! ! D208 D(51,50,52,53) 178.0967 estimate D2E/DX2 ! ! D209 D(51,50,52,57) 0.5047 estimate D2E/DX2 ! ! D210 D(50,52,53,54) -178.947 estimate D2E/DX2 ! ! D211 D(50,52,53,55) 1.587 estimate D2E/DX2 ! ! D212 D(57,52,53,54) -1.3489 estimate D2E/DX2 ! ! D213 D(57,52,53,55) 179.1852 estimate D2E/DX2 ! ! D214 D(50,52,57,58) -28.4158 estimate D2E/DX2 ! ! D215 D(50,52,57,59) -149.0666 estimate D2E/DX2 ! ! D216 D(50,52,57,60) 91.3336 estimate D2E/DX2 ! ! D217 D(53,52,57,58) 154.0688 estimate D2E/DX2 ! ! D218 D(53,52,57,59) 33.418 estimate D2E/DX2 ! ! D219 D(53,52,57,60) -86.1818 estimate D2E/DX2 ! ! D220 D(52,53,55,56) 0.5496 estimate D2E/DX2 ! ! D221 D(52,53,55,61) 179.2177 estimate D2E/DX2 ! ! D222 D(54,53,55,56) -178.9193 estimate D2E/DX2 ! ! D223 D(54,53,55,61) -0.2511 estimate D2E/DX2 ! ! D224 D(53,55,56,4) 174.862 estimate D2E/DX2 ! ! D225 D(53,55,56,49) -3.1064 estimate D2E/DX2 ! ! D226 D(61,55,56,4) -3.8342 estimate D2E/DX2 ! ! D227 D(61,55,56,49) 178.1974 estimate D2E/DX2 ! ! D228 D(53,55,61,62) 129.5179 estimate D2E/DX2 ! ! D229 D(53,55,61,63) 8.906 estimate D2E/DX2 ! ! D230 D(53,55,61,64) -111.7186 estimate D2E/DX2 ! ! D231 D(56,55,61,62) -51.8371 estimate D2E/DX2 ! ! D232 D(56,55,61,63) -172.4489 estimate D2E/DX2 ! ! D233 D(56,55,61,64) 66.9264 estimate D2E/DX2 ! ! D234 D(84,65,66,67) -37.242 estimate D2E/DX2 ! ! D235 D(84,65,66,85) 90.0 estimate D2E/DX2 ! ! D236 D(84,65,66,93) -148.9065 estimate D2E/DX2 ! ! D237 D(66,65,84,1) 107.5515 estimate D2E/DX2 ! ! D238 D(66,65,84,2) -176.8124 estimate D2E/DX2 ! ! D239 D(66,65,84,3) 15.8704 estimate D2E/DX2 ! ! D240 D(66,65,84,4) -91.23 estimate D2E/DX2 ! ! D241 D(65,66,67,68) 139.0 estimate D2E/DX2 ! ! D242 D(65,66,67,69) -44.6012 estimate D2E/DX2 ! ! D243 D(85,66,67,68) 11.9816 estimate D2E/DX2 ! ! D244 D(85,66,67,69) -171.6196 estimate D2E/DX2 ! ! D245 D(93,66,67,68) -107.1685 estimate D2E/DX2 ! ! D246 D(93,66,67,69) 69.2303 estimate D2E/DX2 ! ! D247 D(65,66,85,86) 178.1411 estimate D2E/DX2 ! ! D248 D(65,66,85,87) -60.4263 estimate D2E/DX2 ! ! D249 D(65,66,85,88) 58.9821 estimate D2E/DX2 ! ! D250 D(67,66,85,86) -58.4129 estimate D2E/DX2 ! ! D251 D(67,66,85,87) 63.0197 estimate D2E/DX2 ! ! D252 D(67,66,85,88) -177.572 estimate D2E/DX2 ! ! D253 D(93,66,85,86) 57.9722 estimate D2E/DX2 ! ! D254 D(93,66,85,87) 179.4048 estimate D2E/DX2 ! ! D255 D(93,66,85,88) -61.1869 estimate D2E/DX2 ! ! D256 D(66,67,69,70) -179.0 estimate D2E/DX2 ! ! D257 D(68,67,69,70) -2.5956 estimate D2E/DX2 ! ! D258 D(67,69,70,71) 141.7801 estimate D2E/DX2 ! ! D259 D(67,69,70,89) -98.14 estimate D2E/DX2 ! ! D260 D(67,69,70,94) 23.7832 estimate D2E/DX2 ! ! D261 D(69,70,71,72) -14.0 estimate D2E/DX2 ! ! D262 D(69,70,71,73) 163.0509 estimate D2E/DX2 ! ! D263 D(89,70,71,72) -134.1794 estimate D2E/DX2 ! ! D264 D(89,70,71,73) 42.8716 estimate D2E/DX2 ! ! D265 D(94,70,71,72) 103.8029 estimate D2E/DX2 ! ! D266 D(94,70,71,73) -79.1461 estimate D2E/DX2 ! ! D267 D(69,70,89,90) -58.1756 estimate D2E/DX2 ! ! D268 D(69,70,89,91) 62.2451 estimate D2E/DX2 ! ! D269 D(69,70,89,92) -178.3541 estimate D2E/DX2 ! ! D270 D(71,70,89,90) 59.2989 estimate D2E/DX2 ! ! D271 D(71,70,89,91) 179.7196 estimate D2E/DX2 ! ! D272 D(71,70,89,92) -60.8796 estimate D2E/DX2 ! ! D273 D(94,70,89,90) -179.3053 estimate D2E/DX2 ! ! D274 D(94,70,89,91) -58.8846 estimate D2E/DX2 ! ! D275 D(94,70,89,92) 60.5163 estimate D2E/DX2 ! ! D276 D(70,71,73,74) -174.0 estimate D2E/DX2 ! ! D277 D(72,71,73,74) 3.0257 estimate D2E/DX2 ! ! D278 D(71,73,74,75) 37.0 estimate D2E/DX2 ! ! D279 D(71,73,74,76) 155.1479 estimate D2E/DX2 ! ! D280 D(71,73,74,80) -82.2107 estimate D2E/DX2 ! ! D281 D(73,74,76,77) -179.1805 estimate D2E/DX2 ! ! D282 D(73,74,76,78) -59.3971 estimate D2E/DX2 ! ! D283 D(73,74,76,79) 61.5149 estimate D2E/DX2 ! ! D284 D(75,74,76,77) -63.3116 estimate D2E/DX2 ! ! D285 D(75,74,76,78) 56.4718 estimate D2E/DX2 ! ! D286 D(75,74,76,79) 177.3838 estimate D2E/DX2 ! ! D287 D(80,74,76,77) 60.991 estimate D2E/DX2 ! ! D288 D(80,74,76,78) -179.2256 estimate D2E/DX2 ! ! D289 D(80,74,76,79) -58.3135 estimate D2E/DX2 ! ! D290 D(73,74,80,81) -62.7878 estimate D2E/DX2 ! ! D291 D(73,74,80,82) 58.315 estimate D2E/DX2 ! ! D292 D(73,74,80,83) 177.9745 estimate D2E/DX2 ! ! D293 D(75,74,80,81) 179.784 estimate D2E/DX2 ! ! D294 D(75,74,80,82) -59.1131 estimate D2E/DX2 ! ! D295 D(75,74,80,83) 60.5463 estimate D2E/DX2 ! ! D296 D(76,74,80,81) 55.1883 estimate D2E/DX2 ! ! D297 D(76,74,80,82) 176.2911 estimate D2E/DX2 ! ! D298 D(76,74,80,83) -64.0494 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 564 maximum allowed number of steps= 564. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 08:12:22 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.569278 -0.354011 -1.108494 2 7 0 -2.058499 -2.536198 -0.203177 3 8 0 0.155790 0.459790 1.331503 4 8 0 -2.467252 -0.302547 1.509379 5 6 0 0.097762 1.715360 0.904663 6 6 0 0.588059 2.738998 1.751295 7 6 0 0.531645 4.059688 1.328519 8 1 0 0.905963 4.836266 1.994000 9 6 0 0.018296 4.425601 0.077255 10 6 0 -0.442459 3.408896 -0.747202 11 1 0 -0.839996 3.658466 -1.730551 12 6 0 -0.415568 2.066131 -0.355858 13 6 0 1.142649 2.360316 3.095956 14 1 0 2.024845 1.720584 2.984347 15 1 0 0.406144 1.794570 3.678167 16 6 0 -1.249842 -1.211828 -2.125051 17 6 0 -1.489362 -2.616341 -1.570149 18 1 0 1.430310 3.249358 3.665710 19 6 0 -0.002365 5.870212 -0.356925 20 1 0 -0.548223 6.496697 0.358075 21 1 0 -0.480568 5.984829 -1.334938 22 1 0 1.013031 6.278055 -0.433295 23 6 0 -1.012107 1.060017 -1.310366 24 1 0 -0.764862 1.352274 -2.340443 25 1 0 -2.102678 1.066084 -1.229231 26 6 0 0.901781 -0.452962 -1.392722 27 1 0 1.342644 -1.186584 -0.718670 28 1 0 1.363366 0.507734 -1.165507 29 6 0 1.061456 -0.875409 -2.864186 30 1 0 1.699029 -1.760560 -2.933087 31 1 0 1.538731 -0.086315 -3.450515 32 6 0 -0.363279 -1.166918 -3.377912 33 1 0 -0.423130 -2.101990 -3.941198 34 1 0 -0.703972 -0.369509 -4.044154 35 1 0 -2.227748 -0.766193 -2.318529 36 1 0 -2.219039 -3.107975 -2.233714 37 6 0 -0.267354 -3.534494 -1.421886 38 1 0 -0.042627 -4.036198 -2.366506 39 1 0 0.622184 -2.979620 -1.126731 40 6 0 -0.637519 -4.510735 -0.293297 41 1 0 -0.852785 -5.510810 -0.679790 42 1 0 0.182916 -4.586535 0.420683 43 6 0 -1.889582 -3.910590 0.353298 44 1 0 -1.832455 -3.849200 1.439847 45 1 0 -2.776515 -4.498638 0.078589 46 6 0 -3.515083 -2.227061 -0.171778 47 1 0 -4.020569 -2.834982 -0.936458 48 1 0 -3.862301 -2.578761 0.806179 49 6 0 -3.914307 -0.784122 -0.298233 50 6 0 -4.820267 -0.344693 -1.262240 51 1 0 -5.186579 -1.049910 -2.007342 52 6 0 -5.272381 0.973933 -1.276147 53 6 0 -4.806044 1.833896 -0.275639 54 1 0 -5.161409 2.863153 -0.259630 55 6 0 -3.894558 1.434682 0.700194 56 6 0 -3.419699 0.110344 0.662661 57 6 0 -6.274060 1.446486 -2.301520 58 1 0 -6.197266 0.871482 -3.230042 59 1 0 -6.126944 2.503718 -2.545262 60 1 0 -7.301597 1.337207 -1.932846 61 6 0 -3.393655 2.381510 1.756319 62 1 0 -3.494436 1.940879 2.753858 63 1 0 -3.952354 3.322109 1.733308 64 1 0 -2.331316 2.608650 1.615229 65 8 0 -0.027744 -2.235340 1.613208 66 6 0 0.969170 -2.432558 2.561895 67 6 0 1.981417 -1.289728 2.397021 68 8 0 2.493747 -0.719299 3.333802 69 8 0 2.302167 -1.033825 1.125402 70 6 0 3.256462 0.002205 0.881597 71 6 0 4.124319 -0.480508 -0.276106 72 8 0 4.153246 -1.614142 -0.679283 73 8 0 4.790305 0.540931 -0.810694 74 6 0 5.571665 0.301805 -2.014387 75 1 0 5.012466 -0.411017 -2.626945 76 6 0 5.676356 1.642497 -2.716866 77 1 0 6.245125 1.524393 -3.644325 78 1 0 4.685847 2.034937 -2.964541 79 1 0 6.196055 2.369492 -2.083575 80 6 0 6.917127 -0.287016 -1.627280 81 1 0 7.487078 0.421662 -1.016043 82 1 0 6.798572 -1.218155 -1.067438 83 1 0 7.498998 -0.504266 -2.528769 84 13 0 -0.911795 -0.924649 0.865067 85 6 0 0.443858 -2.601741 3.980428 86 1 0 1.264676 -2.786427 4.682238 87 1 0 -0.104892 -1.711252 4.289953 88 1 0 -0.232282 -3.462844 4.001649 89 6 0 2.555942 1.305109 0.517870 90 1 0 1.927934 1.159916 -0.365532 91 1 0 1.935487 1.633731 1.355145 92 1 0 3.295816 2.082847 0.305015 93 1 0 1.527779 -3.335613 2.273028 94 1 0 3.876396 0.135719 1.770564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1011218 0.0661616 0.0570840 Leave Link 202 at Sun May 3 08:12:22 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 65 68 69 72 73 84 6-311+G(d) **** Centers: 5 6 7 9 10 12 13 16 17 19 23 26 29 32 37 40 43 46 49 50 Centers: 52 53 55 56 57 61 66 67 70 71 74 76 80 85 89 8 11 14 15 18 Centers: 20 21 22 24 25 27 28 30 31 33 34 35 36 38 39 41 42 44 45 47 Centers: 48 51 54 58 59 60 62 63 64 75 77 78 79 81 82 83 86 87 88 90 Centers: 91 92 93 94 6-31G(d) **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6875.7399880411 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1202230470 Hartrees. Nuclear repulsion after empirical dispersion term = 6875.6197649942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5190 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 381 GePol: Fraction of low-weight points (<1% of avg) = 7.34% GePol: Cavity surface area = 665.216 Ang**2 GePol: Cavity volume = 845.088 Ang**3 Leave Link 301 at Sun May 3 08:12:22 2015, MaxMem= 5426380800 cpu: 1.1 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6098 NPtTot= 779140 NUsed= 823061 NTot= 823093 NSgBfM= 793 801 803 804 806 NAtAll= 94 94. Leave Link 302 at Sun May 3 08:12:24 2015, MaxMem= 5426380800 cpu: 29.1 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 08:12:25 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.15146371317 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 08:12:40 2015, MaxMem= 5426380800 cpu: 186.8 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822202 words used for storage of precomputed grid. IEnd= 3081118 IEndB= 3081118 NGot= 5426380800 MDV= 5424058505 LenX= 5424058505 LenY= 5423316323 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2240.99637539474 DIIS: error= 6.13D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2240.99637539474 IErMin= 1 ErrMin= 6.13D-02 ErrMax= 6.13D-02 EMaxC= 1.00D-01 BMatC= 2.61D+00 BMatP= 2.61D+00 IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.373 Goal= None Shift= 0.000 GapD= 0.373 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.10D-03 MaxDP=6.12D-01 OVMax= 9.39D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-03 CP: 9.57D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.26387059195 Delta-E= -0.267495197208 Rises=F Damp=T DIIS: error= 2.85D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.26387059195 IErMin= 2 ErrMin= 2.85D-02 ErrMax= 2.85D-02 EMaxC= 1.00D-01 BMatC= 4.48D-01 BMatP= 2.61D+00 IDIUse=3 WtCom= 7.15D-01 WtEn= 2.85D-01 Coeff-Com: -0.449D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.321D+00 0.132D+01 Gap= 0.358 Goal= None Shift= 0.000 RMSDP=2.27D-03 MaxDP=8.91D-01 DE=-2.67D-01 OVMax= 9.34D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.29D-03 CP: 8.70D-01 1.49D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.46118410608 Delta-E= -0.197313514138 Rises=F Damp=F DIIS: error= 6.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.46118410608 IErMin= 3 ErrMin= 6.39D-03 ErrMax= 6.39D-03 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 4.48D-01 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.39D-02 Coeff-Com: -0.267D+00 0.633D+00 0.634D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.250D+00 0.593D+00 0.657D+00 Gap= 0.341 Goal= None Shift= 0.000 DSYEVD returned Info= 1021 IAlg= 4 N= 816 NDim= 816 NE2= 6646219 trying DSYEV. RMSDP=7.83D-04 MaxDP=7.22D-02 DE=-1.97D-01 OVMax= 4.83D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.05D-04 CP: 8.68D-01 1.78D+00 7.29D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.53776988476 Delta-E= -0.076585778672 Rises=F Damp=F DIIS: error= 2.76D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.53776988476 IErMin= 4 ErrMin= 2.76D-03 ErrMax= 2.76D-03 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.11D-01 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 Coeff-Com: -0.833D-01 0.177D+00 0.316D+00 0.591D+00 Coeff-En: 0.000D+00 0.000D+00 0.201D-03 0.100D+01 Coeff: -0.810D-01 0.172D+00 0.307D+00 0.602D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=3.82D-02 DE=-7.66D-02 OVMax= 1.30D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.50D-05 CP: 8.65D-01 1.77D+00 8.06D-01 7.86D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54515317949 Delta-E= -0.007383294738 Rises=F Damp=F DIIS: error= 6.80D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.54515317949 IErMin= 5 ErrMin= 6.80D-04 ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 6.68D-04 BMatP= 1.15D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.80D-03 Coeff-Com: -0.286D-01 0.580D-01 0.133D+00 0.312D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.284D-01 0.576D-01 0.132D+00 0.310D+00 0.529D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.12D-05 MaxDP=7.36D-03 DE=-7.38D-03 OVMax= 3.96D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.03D-05 CP: 8.64D-01 1.78D+00 8.17D-01 8.13D-01 8.25D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54560109209 Delta-E= -0.000447912593 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.54560109209 IErMin= 6 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 2.90D-05 BMatP= 6.68D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.226D-02-0.573D-02 0.461D-02 0.191D-01 0.152D+00 0.828D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.226D-02-0.572D-02 0.460D-02 0.191D-01 0.151D+00 0.828D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=5.38D-03 DE=-4.48D-04 OVMax= 8.51D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.19D-06 CP: 8.63D-01 1.79D+00 8.22D-01 8.36D-01 9.27D-01 CP: 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54562975727 Delta-E= -0.000028665187 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.54562975727 IErMin= 7 ErrMin= 3.63D-05 ErrMax= 3.63D-05 EMaxC= 1.00D-01 BMatC= 4.39D-06 BMatP= 2.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-02-0.101D-01-0.156D-01-0.358D-01-0.163D-01 0.316D+00 Coeff-Com: 0.757D+00 Coeff: 0.484D-02-0.101D-01-0.156D-01-0.358D-01-0.163D-01 0.316D+00 Coeff: 0.757D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=9.20D-06 MaxDP=2.29D-03 DE=-2.87D-05 OVMax= 4.60D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 8.63D-01 1.79D+00 8.25D-01 8.39D-01 9.67D-01 CP: 1.17D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54563475370 Delta-E= -0.000004996422 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.54563475370 IErMin= 8 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 4.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.325D-02-0.585D-02-0.141D-01-0.130D-01 0.615D-01 Coeff-Com: 0.276D+00 0.697D+00 Coeff: 0.158D-02-0.325D-02-0.585D-02-0.141D-01-0.130D-01 0.615D-01 Coeff: 0.276D+00 0.697D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=3.38D-04 DE=-5.00D-06 OVMax= 2.18D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.66D-07 CP: 8.63D-01 1.79D+00 8.24D-01 8.40D-01 9.72D-01 CP: 1.19D+00 1.10D+00 9.93D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54563517114 Delta-E= -0.000000417444 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.54563517114 IErMin= 9 ErrMin= 6.39D-06 ErrMax= 6.39D-06 EMaxC= 1.00D-01 BMatC= 7.88D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-03 0.813D-03 0.886D-03 0.145D-02-0.102D-02-0.445D-01 Coeff-Com: -0.428D-01 0.311D+00 0.775D+00 Coeff: -0.378D-03 0.813D-03 0.886D-03 0.145D-02-0.102D-02-0.445D-01 Coeff: -0.428D-01 0.311D+00 0.775D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=6.00D-05 DE=-4.17D-07 OVMax= 1.43D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.55D-07 CP: 8.63D-01 1.79D+00 8.24D-01 8.40D-01 9.75D-01 CP: 1.20D+00 1.13D+00 1.16D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54563529287 Delta-E= -0.000000121730 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.54563529287 IErMin=10 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 7.09D-09 BMatP= 7.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.534D-03 0.823D-03 0.165D-02 0.110D-02-0.198D-01 Coeff-Com: -0.398D-01 0.279D-01 0.233D+00 0.795D+00 Coeff: -0.254D-03 0.534D-03 0.823D-03 0.165D-02 0.110D-02-0.198D-01 Coeff: -0.398D-01 0.279D-01 0.233D+00 0.795D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=6.90D-05 DE=-1.22D-07 OVMax= 6.54D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 8.63D-01 1.79D+00 8.24D-01 8.39D-01 9.76D-01 CP: 1.20D+00 1.14D+00 1.21D+00 1.33D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54563530909 Delta-E= -0.000000016218 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.54563530909 IErMin=11 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 7.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-04 0.403D-04 0.167D-03 0.380D-03 0.769D-03 0.178D-02 Coeff-Com: -0.800D-02-0.634D-01-0.807D-01 0.367D+00 0.782D+00 Coeff: -0.216D-04 0.403D-04 0.167D-03 0.380D-03 0.769D-03 0.178D-02 Coeff: -0.800D-02-0.634D-01-0.807D-01 0.367D+00 0.782D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=5.90D-05 DE=-1.62D-08 OVMax= 4.39D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.12D-08 CP: 8.63D-01 1.79D+00 8.24D-01 8.39D-01 9.76D-01 CP: 1.20D+00 1.14D+00 1.23D+00 1.42D+00 1.40D+00 CP: 1.31D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54563531382 Delta-E= -0.000000004737 Rises=F Damp=F DIIS: error= 6.25D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.54563531382 IErMin=12 ErrMin= 6.25D-07 ErrMax= 6.25D-07 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 2.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-04-0.680D-04-0.585D-04-0.935D-04 0.174D-03 0.412D-02 Coeff-Com: 0.285D-02-0.337D-01-0.732D-01 0.372D-01 0.362D+00 0.700D+00 Coeff: 0.313D-04-0.680D-04-0.585D-04-0.935D-04 0.174D-03 0.412D-02 Coeff: 0.285D-02-0.337D-01-0.732D-01 0.372D-01 0.362D+00 0.700D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=1.08D-05 DE=-4.74D-09 OVMax= 1.81D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.75D-08 CP: 8.63D-01 1.79D+00 8.24D-01 8.39D-01 9.76D-01 CP: 1.20D+00 1.14D+00 1.24D+00 1.45D+00 1.50D+00 CP: 1.49D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54563531467 Delta-E= -0.000000000844 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2241.54563531467 IErMin=13 ErrMin= 2.70D-07 ErrMax= 2.70D-07 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 4.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-04-0.204D-04-0.500D-04-0.952D-04-0.131D-03 0.460D-03 Coeff-Com: 0.230D-02 0.709D-02 0.360D-02-0.746D-01-0.105D+00 0.125D+00 Coeff-Com: 0.104D+01 Coeff: 0.100D-04-0.204D-04-0.500D-04-0.952D-04-0.131D-03 0.460D-03 Coeff: 0.230D-02 0.709D-02 0.360D-02-0.746D-01-0.105D+00 0.125D+00 Coeff: 0.104D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=8.97D-06 DE=-8.44D-10 OVMax= 1.20D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 8.63D-01 1.79D+00 8.24D-01 8.39D-01 9.76D-01 CP: 1.20D+00 1.14D+00 1.24D+00 1.46D+00 1.53D+00 CP: 1.64D+00 1.45D+00 1.35D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54563531497 Delta-E= -0.000000000304 Rises=F Damp=F DIIS: error= 8.96D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2241.54563531497 IErMin=14 ErrMin= 8.96D-08 ErrMax= 8.96D-08 EMaxC= 1.00D-01 BMatC= 8.82D-12 BMatP= 4.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-06 0.769D-08-0.133D-04-0.269D-04-0.784D-04-0.299D-03 Coeff-Com: 0.526D-03 0.668D-02 0.104D-01-0.320D-01-0.841D-01-0.457D-01 Coeff-Com: 0.388D+00 0.756D+00 Coeff: 0.266D-06 0.769D-08-0.133D-04-0.269D-04-0.784D-04-0.299D-03 Coeff: 0.526D-03 0.668D-02 0.104D-01-0.320D-01-0.841D-01-0.457D-01 Coeff: 0.388D+00 0.756D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=1.90D-06 DE=-3.04D-10 OVMax= 3.34D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.56D-09 CP: 8.63D-01 1.79D+00 8.24D-01 8.39D-01 9.76D-01 CP: 1.20D+00 1.14D+00 1.24D+00 1.47D+00 1.54D+00 CP: 1.68D+00 1.53D+00 1.46D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54563531492 Delta-E= 0.000000000051 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -2241.54563531497 IErMin=15 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 8.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-05 0.457D-05 0.542D-05 0.104D-04-0.104D-04-0.219D-03 Coeff-Com: -0.275D-03 0.132D-02 0.374D-02 0.977D-03-0.145D-01-0.431D-01 Coeff-Com: -0.416D-01 0.305D+00 0.789D+00 Coeff: -0.215D-05 0.457D-05 0.542D-05 0.104D-04-0.104D-04-0.219D-03 Coeff: -0.275D-03 0.132D-02 0.374D-02 0.977D-03-0.145D-01-0.431D-01 Coeff: -0.416D-01 0.305D+00 0.789D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=6.73D-07 DE= 5.09D-11 OVMax= 1.21D-06 Error on total polarization charges = 0.00915 SCF Done: E(RwB97XD) = -2241.54563531 A.U. after 15 cycles Convg = 0.5980D-08 -V/T = 2.0047 KE= 2.231130422931D+03 PE=-1.899313529382D+04 EE= 7.644839470581D+03 Leave Link 502 at Sun May 3 08:25:56 2015, MaxMem= 5426380800 cpu: 9482.9 (Enter /apps/gaussian/g09_c01/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.15581 -19.29579 -19.28566 -19.24052 -19.22550 Alpha occ. eigenvalues -- -19.20919 -19.19978 -19.19366 -14.48230 -14.46591 Alpha occ. eigenvalues -- -10.43201 -10.41682 -10.36096 -10.36036 -10.34611 Alpha occ. eigenvalues -- -10.34176 -10.34054 -10.33745 -10.33639 -10.33298 Alpha occ. eigenvalues -- -10.33058 -10.31867 -10.31831 -10.30420 -10.29913 Alpha occ. eigenvalues -- -10.29604 -10.29349 -10.29168 -10.29023 -10.28949 Alpha occ. eigenvalues -- -10.28942 -10.28818 -10.28794 -10.28595 -10.28466 Alpha occ. eigenvalues -- -10.28448 -10.28331 -10.28319 -10.28118 -10.27917 Alpha occ. eigenvalues -- -10.27700 -10.27137 -10.26696 -10.26619 -10.25884 Alpha occ. eigenvalues -- -4.22491 -2.76566 -2.76456 -2.76404 -1.22501 Alpha occ. eigenvalues -- -1.20995 -1.13293 -1.11588 -1.10793 -1.09750 Alpha occ. eigenvalues -- -1.07739 -1.07332 -1.05141 -0.94982 -0.94564 Alpha occ. eigenvalues -- -0.91583 -0.91313 -0.89784 -0.88257 -0.87272 Alpha occ. eigenvalues -- -0.86736 -0.86599 -0.85877 -0.85491 -0.83851 Alpha occ. eigenvalues -- -0.82096 -0.79694 -0.78935 -0.78691 -0.77687 Alpha occ. eigenvalues -- -0.76852 -0.76495 -0.75615 -0.75464 -0.75178 Alpha occ. eigenvalues -- -0.71838 -0.70883 -0.70498 -0.68691 -0.67664 Alpha occ. eigenvalues -- -0.67099 -0.66902 -0.65834 -0.65406 -0.65174 Alpha occ. eigenvalues -- -0.64324 -0.62919 -0.61367 -0.60998 -0.59989 Alpha occ. eigenvalues -- -0.59220 -0.58826 -0.58240 -0.57997 -0.57403 Alpha occ. eigenvalues -- -0.56634 -0.56592 -0.56281 -0.56074 -0.55355 Alpha occ. eigenvalues -- -0.54981 -0.54329 -0.54074 -0.53694 -0.53329 Alpha occ. eigenvalues -- -0.52919 -0.52374 -0.52145 -0.51908 -0.50756 Alpha occ. eigenvalues -- -0.50516 -0.50381 -0.49990 -0.49716 -0.49397 Alpha occ. eigenvalues -- -0.49345 -0.49172 -0.48819 -0.48678 -0.48364 Alpha occ. eigenvalues -- -0.48211 -0.47903 -0.47567 -0.47494 -0.47278 Alpha occ. eigenvalues -- -0.47198 -0.46921 -0.46438 -0.46254 -0.46040 Alpha occ. eigenvalues -- -0.45373 -0.45160 -0.45046 -0.44788 -0.44707 Alpha occ. eigenvalues -- -0.44648 -0.44513 -0.44463 -0.43681 -0.43122 Alpha occ. eigenvalues -- -0.42881 -0.42404 -0.42141 -0.41944 -0.41611 Alpha occ. eigenvalues -- -0.41528 -0.41327 -0.41209 -0.40657 -0.40041 Alpha occ. eigenvalues -- -0.39463 -0.39340 -0.39147 -0.38843 -0.38504 Alpha occ. eigenvalues -- -0.37745 -0.37305 -0.36075 -0.34883 -0.34505 Alpha occ. eigenvalues -- -0.33465 -0.32606 -0.31134 -0.30303 -0.27397 Alpha occ. eigenvalues -- -0.26206 Alpha virt. eigenvalues -- 0.06700 0.07151 0.07816 0.07916 0.08133 Alpha virt. eigenvalues -- 0.08575 0.09356 0.09930 0.10288 0.10939 Alpha virt. eigenvalues -- 0.14059 0.14513 0.15154 0.15407 0.16125 Alpha virt. eigenvalues -- 0.16853 0.17418 0.17654 0.18076 0.18228 Alpha virt. eigenvalues -- 0.18537 0.18776 0.19129 0.19495 0.19975 Alpha virt. eigenvalues -- 0.20281 0.20437 0.20807 0.20943 0.21108 Alpha virt. eigenvalues -- 0.21462 0.21609 0.21720 0.21923 0.22257 Alpha virt. eigenvalues -- 0.22508 0.22660 0.22756 0.23131 0.23355 Alpha virt. eigenvalues -- 0.23415 0.23687 0.24076 0.24322 0.24703 Alpha virt. eigenvalues -- 0.25199 0.25313 0.25482 0.25708 0.25858 Alpha virt. eigenvalues -- 0.26214 0.26291 0.26568 0.26676 0.27034 Alpha virt. eigenvalues -- 0.27205 0.27340 0.27642 0.27794 0.28015 Alpha virt. eigenvalues -- 0.28234 0.28355 0.28778 0.28857 0.29006 Alpha virt. eigenvalues -- 0.29136 0.29502 0.29701 0.29783 0.29993 Alpha virt. eigenvalues -- 0.30310 0.30772 0.30941 0.31253 0.31540 Alpha virt. eigenvalues -- 0.31881 0.32073 0.32586 0.32939 0.33098 Alpha virt. eigenvalues -- 0.33442 0.33616 0.33762 0.34105 0.34430 Alpha virt. eigenvalues -- 0.34648 0.34910 0.35206 0.35504 0.35819 Alpha virt. eigenvalues -- 0.36043 0.36093 0.36402 0.37098 0.37384 Alpha virt. eigenvalues -- 0.37723 0.37998 0.38338 0.38777 0.39277 Alpha virt. eigenvalues -- 0.39394 0.39648 0.39960 0.40153 0.40797 Alpha virt. eigenvalues -- 0.41100 0.41516 0.41700 0.41983 0.42647 Alpha virt. eigenvalues -- 0.42763 0.43439 0.43723 0.43805 0.44643 Alpha virt. eigenvalues -- 0.44994 0.45243 0.45857 0.46448 0.46856 Alpha virt. eigenvalues -- 0.47462 0.47529 0.47966 0.48182 0.48682 Alpha virt. eigenvalues -- 0.49012 0.49207 0.49521 0.50023 0.51118 Alpha virt. eigenvalues -- 0.51383 0.51825 0.52074 0.53115 0.53540 Alpha virt. eigenvalues -- 0.54502 0.55178 0.55635 0.56013 0.56837 Alpha virt. eigenvalues -- 0.57940 0.58259 0.58673 0.58978 0.60198 Alpha virt. eigenvalues -- 0.60283 0.60645 0.61209 0.61482 0.62344 Alpha virt. eigenvalues -- 0.62478 0.63554 0.63962 0.64546 0.64821 Alpha virt. eigenvalues -- 0.65425 0.65628 0.65947 0.66835 0.67509 Alpha virt. eigenvalues -- 0.67697 0.67939 0.68331 0.68777 0.69704 Alpha virt. eigenvalues -- 0.69882 0.70210 0.70729 0.71213 0.71625 Alpha virt. eigenvalues -- 0.71681 0.72046 0.72434 0.72841 0.72979 Alpha virt. eigenvalues -- 0.73422 0.73898 0.74552 0.74845 0.75277 Alpha virt. eigenvalues -- 0.75368 0.75634 0.76042 0.76484 0.77609 Alpha virt. eigenvalues -- 0.78022 0.78161 0.78558 0.78932 0.79335 Alpha virt. eigenvalues -- 0.79713 0.80712 0.80982 0.81104 0.81583 Alpha virt. eigenvalues -- 0.82011 0.82815 0.82918 0.83092 0.83707 Alpha virt. eigenvalues -- 0.84034 0.84100 0.84549 0.84956 0.85566 Alpha virt. eigenvalues -- 0.85848 0.86097 0.86751 0.87020 0.87598 Alpha virt. eigenvalues -- 0.87932 0.87976 0.88473 0.89219 0.89507 Alpha virt. eigenvalues -- 0.89880 0.89998 0.90506 0.91437 0.91687 Alpha virt. eigenvalues -- 0.91887 0.92280 0.92957 0.93251 0.93620 Alpha virt. eigenvalues -- 0.94076 0.94632 0.94728 0.95096 0.95483 Alpha virt. eigenvalues -- 0.95530 0.95989 0.96277 0.96872 0.97230 Alpha virt. eigenvalues -- 0.97670 0.97747 0.97981 0.98539 0.98645 Alpha virt. eigenvalues -- 0.98787 0.99006 0.99429 0.99569 0.99892 Alpha virt. eigenvalues -- 0.99917 1.00312 1.00514 1.00914 1.01047 Alpha virt. eigenvalues -- 1.01481 1.01728 1.01799 1.01950 1.02442 Alpha virt. eigenvalues -- 1.02712 1.03130 1.03801 1.04249 1.04742 Alpha virt. eigenvalues -- 1.04924 1.05170 1.05616 1.05972 1.06263 Alpha virt. eigenvalues -- 1.06384 1.06628 1.06867 1.07261 1.07497 Alpha virt. eigenvalues -- 1.07907 1.08343 1.08402 1.08818 1.09119 Alpha virt. eigenvalues -- 1.09458 1.09784 1.10164 1.10547 1.10745 Alpha virt. eigenvalues -- 1.10979 1.12001 1.12507 1.12690 1.13214 Alpha virt. eigenvalues -- 1.13679 1.14409 1.14953 1.15178 1.15289 Alpha virt. eigenvalues -- 1.16356 1.16952 1.17170 1.18337 1.18583 Alpha virt. eigenvalues -- 1.19578 1.19836 1.20260 1.20963 1.21332 Alpha virt. eigenvalues -- 1.21810 1.22266 1.22552 1.22964 1.23642 Alpha virt. eigenvalues -- 1.23879 1.24792 1.25182 1.25842 1.26060 Alpha virt. eigenvalues -- 1.26572 1.27119 1.27579 1.27747 1.28219 Alpha virt. eigenvalues -- 1.29029 1.29488 1.30217 1.30747 1.31252 Alpha virt. eigenvalues -- 1.32246 1.32884 1.33055 1.34074 1.35028 Alpha virt. eigenvalues -- 1.35175 1.36054 1.36389 1.37016 1.38664 Alpha virt. eigenvalues -- 1.39771 1.40526 1.40591 1.41846 1.42030 Alpha virt. eigenvalues -- 1.42628 1.43502 1.44279 1.44974 1.46472 Alpha virt. eigenvalues -- 1.46958 1.48134 1.48276 1.48750 1.49201 Alpha virt. eigenvalues -- 1.49686 1.50263 1.50451 1.51246 1.51864 Alpha virt. eigenvalues -- 1.52337 1.53040 1.53963 1.54461 1.55265 Alpha virt. eigenvalues -- 1.56093 1.56909 1.57948 1.59355 1.59586 Alpha virt. eigenvalues -- 1.60093 1.60536 1.61207 1.62152 1.62338 Alpha virt. eigenvalues -- 1.63323 1.64312 1.65113 1.66465 1.67210 Alpha virt. eigenvalues -- 1.68247 1.69466 1.69925 1.70419 1.71019 Alpha virt. eigenvalues -- 1.71695 1.72605 1.73577 1.73980 1.75133 Alpha virt. eigenvalues -- 1.75526 1.77405 1.77666 1.77921 1.78722 Alpha virt. eigenvalues -- 1.79323 1.79878 1.80731 1.82232 1.82536 Alpha virt. eigenvalues -- 1.83665 1.84952 1.85670 1.86409 1.87601 Alpha virt. eigenvalues -- 1.88505 1.89280 1.89946 1.90198 1.90807 Alpha virt. eigenvalues -- 1.91347 1.91519 1.92279 1.92685 1.93346 Alpha virt. eigenvalues -- 1.93499 1.94046 1.94160 1.94896 1.95109 Alpha virt. eigenvalues -- 1.95562 1.95844 1.96644 1.97074 1.97606 Alpha virt. eigenvalues -- 1.98095 1.98435 1.98877 1.99189 1.99474 Alpha virt. eigenvalues -- 2.00007 2.00592 2.01099 2.01198 2.01616 Alpha virt. eigenvalues -- 2.01831 2.01908 2.02693 2.03597 2.03815 Alpha virt. eigenvalues -- 2.04313 2.05148 2.06067 2.06508 2.06950 Alpha virt. eigenvalues -- 2.07258 2.08077 2.08392 2.08950 2.09476 Alpha virt. eigenvalues -- 2.09917 2.10312 2.10991 2.12150 2.12329 Alpha virt. eigenvalues -- 2.13137 2.13232 2.14401 2.15395 2.15795 Alpha virt. eigenvalues -- 2.16756 2.17154 2.17294 2.17988 2.18867 Alpha virt. eigenvalues -- 2.19137 2.19841 2.20777 2.21147 2.21934 Alpha virt. eigenvalues -- 2.22220 2.22552 2.23087 2.23746 2.24246 Alpha virt. eigenvalues -- 2.25170 2.25969 2.26209 2.27340 2.27573 Alpha virt. eigenvalues -- 2.28152 2.28635 2.28849 2.29307 2.29879 Alpha virt. eigenvalues -- 2.30474 2.30614 2.31857 2.33032 2.33676 Alpha virt. eigenvalues -- 2.34468 2.34934 2.35063 2.35644 2.36050 Alpha virt. eigenvalues -- 2.36641 2.37106 2.37875 2.37959 2.38681 Alpha virt. eigenvalues -- 2.39511 2.40333 2.40868 2.41380 2.41813 Alpha virt. eigenvalues -- 2.42372 2.42737 2.43022 2.43784 2.44251 Alpha virt. eigenvalues -- 2.44471 2.45033 2.45421 2.46330 2.46777 Alpha virt. eigenvalues -- 2.47350 2.47660 2.48144 2.48322 2.48984 Alpha virt. eigenvalues -- 2.49159 2.49961 2.50274 2.51707 2.52032 Alpha virt. eigenvalues -- 2.53394 2.54223 2.55142 2.55214 2.55417 Alpha virt. eigenvalues -- 2.56157 2.57608 2.58573 2.60527 2.61727 Alpha virt. eigenvalues -- 2.62423 2.64012 2.65435 2.65831 2.69319 Alpha virt. eigenvalues -- 2.69884 2.71083 2.72471 2.73075 2.73334 Alpha virt. eigenvalues -- 2.74270 2.74599 2.75725 2.76301 2.76998 Alpha virt. eigenvalues -- 2.78706 2.79990 2.80930 2.81552 2.82305 Alpha virt. eigenvalues -- 2.84222 2.84808 2.85168 2.86400 2.88034 Alpha virt. eigenvalues -- 2.88600 2.90999 2.92127 2.92900 2.93261 Alpha virt. eigenvalues -- 2.94651 2.95735 2.97234 2.97689 2.98024 Alpha virt. eigenvalues -- 2.99438 3.01032 3.02749 3.04027 3.06526 Alpha virt. eigenvalues -- 3.07027 3.08548 3.08969 3.09559 3.11102 Alpha virt. eigenvalues -- 3.11541 3.12870 3.13922 3.15592 3.16031 Alpha virt. eigenvalues -- 3.17002 3.17220 3.17709 3.18938 3.20166 Alpha virt. eigenvalues -- 3.21244 3.23092 3.25106 3.26924 3.30983 Alpha virt. eigenvalues -- 3.37521 3.44528 3.45339 3.45948 3.47856 Alpha virt. eigenvalues -- 3.48916 3.50164 3.52954 3.54237 3.58764 Alpha virt. eigenvalues -- 3.62869 3.68885 3.69769 3.83223 3.86604 Alpha virt. eigenvalues -- 3.89551 3.94374 3.95850 3.97667 4.30246 Alpha virt. eigenvalues -- 4.34362 4.47179 4.49031 4.54187 4.56785 Alpha virt. eigenvalues -- 4.98964 5.10689 5.13839 5.16698 5.18987 Alpha virt. eigenvalues -- 5.24285 5.25934 5.28430 5.29790 5.33983 Alpha virt. eigenvalues -- 5.35794 5.38866 5.44242 5.44972 5.51072 Alpha virt. eigenvalues -- 5.57151 5.60908 5.62212 5.63031 5.67043 Alpha virt. eigenvalues -- 5.72730 5.74038 8.45886 8.62333 8.66173 Alpha virt. eigenvalues -- 35.63105 35.66872 50.00064 50.08187 50.10307 Alpha virt. eigenvalues -- 50.11696 50.17255 50.18863 50.23826 121.07982 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -1.135596 2 N -0.739784 3 O -0.448891 4 O -0.663710 5 C 0.162957 6 C 0.075492 7 C -0.278290 8 H 0.155133 9 C 0.141513 10 C -0.293460 11 H 0.155885 12 C 0.103688 13 C -0.582966 14 H 0.235184 15 H 0.216726 16 C -0.000439 17 C -0.011775 18 H 0.172135 19 C -0.581161 20 H 0.180375 21 H 0.173780 22 H 0.179277 23 C -0.268721 24 H 0.237665 25 H 0.275843 26 C -0.206538 27 H 0.308611 28 H 0.187503 29 C -0.351750 30 H 0.204079 31 H 0.193791 32 C -0.349849 33 H 0.190528 34 H 0.207704 35 H 0.245046 36 H 0.208428 37 C -0.365165 38 H 0.189232 39 H 0.241384 40 C -0.348592 41 H 0.180349 42 H 0.219146 43 C -0.197074 44 H 0.251830 45 H 0.216455 46 C -0.273376 47 H 0.216371 48 H 0.257997 49 C 0.105754 50 C -0.299778 51 H 0.160611 52 C 0.145460 53 C -0.289252 54 H 0.157582 55 C 0.118554 56 C 0.159418 57 C -0.579858 58 H 0.175032 59 H 0.178848 60 H 0.185902 61 C -0.591508 62 H 0.201136 63 H 0.167806 64 H 0.222957 65 O -0.600796 66 C 0.011947 67 C 0.429860 68 O -0.508840 69 O -0.206064 70 C -0.091692 71 C 0.452432 72 O -0.493006 73 O -0.349145 74 C 0.029379 75 H 0.196466 76 C -0.515576 77 H 0.182791 78 H 0.190206 79 H 0.190041 80 C -0.528839 81 H 0.183541 82 H 0.212484 83 H 0.181160 84 Al 1.366661 85 C -0.534780 86 H 0.194043 87 H 0.220568 88 H 0.192553 89 C -0.437783 90 H 0.153659 91 H 0.128181 92 H 0.207704 93 H 0.188043 94 H 0.249164 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.135596 2 N -0.739784 3 O -0.448891 4 O -0.663710 5 C 0.162957 6 C 0.075492 7 C -0.123157 9 C 0.141513 10 C -0.137575 12 C 0.103688 13 C 0.041079 16 C 0.244607 17 C 0.196653 19 C -0.047729 23 C 0.244787 26 C 0.289577 29 C 0.046121 32 C 0.048383 37 C 0.065451 40 C 0.050903 43 C 0.271212 46 C 0.200993 49 C 0.105754 50 C -0.139167 52 C 0.145460 53 C -0.131670 55 C 0.118554 56 C 0.159418 57 C -0.040076 61 C 0.000390 65 O -0.600796 66 C 0.199991 67 C 0.429860 68 O -0.508840 69 O -0.206064 70 C 0.157472 71 C 0.452432 72 O -0.493006 73 O -0.349145 74 C 0.225845 76 C 0.047462 80 C 0.048345 84 Al 1.366661 85 C 0.072384 89 C 0.051761 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 22074.6990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6555 Y= -1.5474 Z= -9.9148 Tot= 10.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -260.1582 YY= -254.0552 ZZ= -268.6866 XY= 15.8573 XZ= -3.2924 YZ= 1.8341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8085 YY= 6.9115 ZZ= -7.7199 XY= 15.8573 XZ= -3.2924 YZ= 1.8341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 148.3343 YYY= -56.1259 ZZZ= -76.5881 XYY= -36.3455 XXY= 23.3470 XXZ= -107.5766 XZZ= 12.8955 YZZ= -17.2046 YYZ= 8.3649 XYZ= -11.6937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14478.9098 YYYY= -8323.5941 ZZZZ= -5448.0043 XXXY= 167.5182 XXXZ= -237.9790 YYYX= 115.5783 YYYZ= 7.6278 ZZZX= -206.5199 ZZZY= -4.7970 XXYY= -3972.8364 XXZZ= -3339.4526 YYZZ= -2235.9026 XXYZ= -46.8262 YYXZ= 74.6344 ZZXY= 41.0281 N-N= 6.875619764994D+03 E-N=-1.899313528521D+04 KE= 2.231130422931D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 3 08:25:57 2015, MaxMem= 5426380800 cpu: 12.5 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 216 Leave Link 701 at Sun May 3 08:26:15 2015, MaxMem= 5426380800 cpu: 223.4 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 08:26:15 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 08:29:56 2015, MaxMem= 5426380800 cpu: 2640.4 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole =-2.57911521D-01-6.08787138D-01-3.90077424D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000951751 0.000680777 -0.000586661 2 7 -0.000427486 -0.000827942 0.000585029 3 8 0.007956165 0.007737122 -0.002586281 4 8 0.000151687 0.000132190 0.000148410 5 6 0.035543100 0.007543671 -0.008061040 6 6 0.019314362 0.015118516 -0.009026150 7 6 -0.000151805 -0.001652917 -0.000934476 8 1 -0.000068388 -0.000236863 -0.000018595 9 6 -0.000158713 -0.000277925 0.001351514 10 6 -0.001512875 0.001100942 -0.000285573 11 1 0.000221558 -0.000120239 -0.000171204 12 6 0.001415438 -0.001514398 -0.003722122 13 6 0.003825699 0.004372906 -0.007267406 14 1 0.000825306 -0.000091582 -0.009003375 15 1 -0.001109562 -0.000735013 0.000743149 16 6 0.000288603 0.000321091 0.000149776 17 6 -0.000122514 0.000244600 -0.000511332 18 1 0.000165313 0.000227310 0.000513052 19 6 -0.000200381 0.000034903 -0.000179482 20 1 0.000146541 -0.000037524 0.000000005 21 1 0.000048479 0.000002499 -0.000131851 22 1 0.000149387 0.000180137 0.000033864 23 6 0.000775564 -0.001077726 0.000567599 24 1 0.000159969 -0.000139992 0.000048754 25 1 -0.000016835 0.000342357 -0.000046547 26 6 0.009921495 -0.009728819 0.011953298 27 1 0.000559449 0.002944872 0.000958680 28 1 0.020201260 -0.016490731 0.019947260 29 6 0.001124357 0.000486580 0.000023738 30 1 -0.000292265 0.000108571 -0.000151845 31 1 0.000153978 0.000051670 0.000570099 32 6 -0.000061225 0.000101247 0.000375698 33 1 0.000166406 -0.000054383 0.000091239 34 1 0.000171437 -0.000051309 0.000024925 35 1 0.000050295 -0.000039768 -0.000073580 36 1 -0.000142461 -0.000169509 0.000126391 37 6 -0.000393161 -0.000342076 0.000375190 38 1 0.000072889 0.000109507 -0.000035307 39 1 -0.000061979 0.001060043 0.000293887 40 6 0.000468198 0.000240996 0.000521670 41 1 -0.000374365 -0.000039365 -0.000164803 42 1 0.000480160 -0.000423189 -0.001068802 43 6 0.000405043 0.000170232 -0.000505324 44 1 -0.000213037 0.000247763 0.000119897 45 1 -0.000022900 -0.000109352 0.000260469 46 6 -0.000017655 0.000080289 -0.000073399 47 1 0.000031357 0.000065031 0.000041800 48 1 0.000060828 -0.000008781 -0.000048728 49 6 -0.000128150 -0.000310322 0.000017084 50 6 0.000112608 0.000145719 -0.000086792 51 1 -0.000064145 -0.000033595 0.000031310 52 6 -0.000065162 -0.000303290 0.000059355 53 6 -0.000089753 0.000253046 -0.000191098 54 1 0.000128386 0.000046135 0.000020986 55 6 0.000099876 -0.000179056 0.000006407 56 6 -0.000184500 0.000304268 0.000162113 57 6 0.000106133 0.000177149 -0.000107999 58 1 -0.000051552 0.000034039 0.000040748 59 1 -0.000131220 -0.000034153 -0.000054178 60 1 0.000025256 -0.000011278 -0.000047986 61 6 -0.000067987 0.000397137 -0.000122845 62 1 0.000035867 -0.000136432 -0.000013256 63 1 -0.000030643 0.000057198 0.000044104 64 1 -0.000013685 -0.000206786 0.000149580 65 8 0.009480213 -0.005696955 -0.003682242 66 6 -0.000180293 0.013361383 0.022615956 67 6 -0.012612960 -0.000862721 -0.018399372 68 8 -0.000490160 0.000397945 0.001416903 69 8 -0.009691279 -0.008193786 -0.005659988 70 6 0.001344088 0.001994676 0.008272307 71 6 0.003554459 0.001058269 -0.002425757 72 8 -0.001895161 -0.003599609 0.004509200 73 8 -0.001462260 -0.002824574 0.003532470 74 6 -0.000500788 -0.001326391 -0.003844875 75 1 0.000445764 -0.000130703 0.000004252 76 6 -0.000500261 -0.000189540 -0.000113471 77 1 0.000139932 0.000102189 0.000158637 78 1 0.000046685 -0.000080948 -0.000333476 79 1 0.000331457 -0.000166783 0.000136322 80 6 -0.003096266 -0.000119848 0.000699976 81 1 0.000654812 0.000123574 -0.000018343 82 1 0.000919315 0.000032478 0.000374250 83 1 0.000098244 0.000161931 0.000281546 84 13 0.001588477 -0.003414000 0.001035426 85 6 -0.002590604 0.000680159 0.003513636 86 1 0.001077987 0.001403152 0.000422848 87 1 0.000495278 0.001993919 -0.001766447 88 1 0.000126063 0.000994887 0.000541637 89 6 -0.027496298 -0.001578673 -0.007389144 90 1 -0.027387049 0.016488658 -0.024669374 91 1 -0.029906736 -0.015767733 0.028158216 92 1 -0.000596128 -0.001376895 -0.000854238 93 1 -0.000427324 -0.003179201 -0.000952023 94 1 -0.001609000 -0.000021058 -0.000643872 ------------------------------------------------------------------- Cartesian Forces: Max 0.035543100 RMS 0.005948955 Leave Link 716 at Sun May 3 08:29:56 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.524266358 RMS 0.037745014 Search for a local minimum. Step number 1 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37745D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00277 0.00296 0.00348 0.00432 0.00457 Eigenvalues --- 0.00474 0.00517 0.00538 0.00548 0.00643 Eigenvalues --- 0.00652 0.00705 0.00710 0.00726 0.00868 Eigenvalues --- 0.00875 0.00966 0.00990 0.01058 0.01302 Eigenvalues --- 0.01436 0.01466 0.01523 0.01529 0.01569 Eigenvalues --- 0.01570 0.01640 0.01768 0.01821 0.01989 Eigenvalues --- 0.02067 0.02090 0.02124 0.02130 0.02147 Eigenvalues --- 0.02150 0.02162 0.02168 0.02176 0.02197 Eigenvalues --- 0.02319 0.02427 0.02536 0.02575 0.02599 Eigenvalues --- 0.03193 0.03454 0.03467 0.03826 0.04018 Eigenvalues --- 0.04049 0.04088 0.04132 0.04162 0.04171 Eigenvalues --- 0.04272 0.04481 0.04564 0.04703 0.04889 Eigenvalues --- 0.04921 0.04986 0.05005 0.05062 0.05089 Eigenvalues --- 0.05125 0.05158 0.05455 0.05525 0.05546 Eigenvalues --- 0.05581 0.05603 0.05653 0.05656 0.05663 Eigenvalues --- 0.05727 0.05745 0.05750 0.05792 0.05799 Eigenvalues --- 0.05812 0.05843 0.05917 0.06057 0.06677 Eigenvalues --- 0.06874 0.07032 0.07068 0.07072 0.07080 Eigenvalues --- 0.07115 0.07128 0.07136 0.07168 0.07186 Eigenvalues --- 0.07187 0.07205 0.07241 0.07292 0.07478 Eigenvalues --- 0.07521 0.07684 0.08007 0.08173 0.08472 Eigenvalues --- 0.08510 0.08782 0.08891 0.09351 0.09520 Eigenvalues --- 0.09711 0.09821 0.10013 0.10557 0.10889 Eigenvalues --- 0.11200 0.11356 0.11654 0.12269 0.13276 Eigenvalues --- 0.15439 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16691 Eigenvalues --- 0.16743 0.17288 0.18466 0.18763 0.19220 Eigenvalues --- 0.19362 0.19594 0.20158 0.20445 0.20715 Eigenvalues --- 0.23465 0.23470 0.23511 0.23537 0.24150 Eigenvalues --- 0.24388 0.24920 0.24971 0.24975 0.24978 Eigenvalues --- 0.24989 0.24993 0.24994 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25009 Eigenvalues --- 0.25155 0.25755 0.27112 0.27202 0.27368 Eigenvalues --- 0.28288 0.28665 0.28918 0.29021 0.29864 Eigenvalues --- 0.30047 0.30164 0.30474 0.30480 0.30535 Eigenvalues --- 0.30580 0.30638 0.30744 0.31251 0.31419 Eigenvalues --- 0.31493 0.31847 0.31935 0.31960 0.32062 Eigenvalues --- 0.32146 0.33460 0.33632 0.33691 0.33787 Eigenvalues --- 0.33803 0.34001 0.34027 0.34105 0.34115 Eigenvalues --- 0.34156 0.34157 0.34171 0.34188 0.34192 Eigenvalues --- 0.34208 0.34222 0.34237 0.34253 0.34259 Eigenvalues --- 0.34271 0.34277 0.34306 0.34313 0.34315 Eigenvalues --- 0.34325 0.34374 0.34396 0.34400 0.34404 Eigenvalues --- 0.34405 0.34408 0.34438 0.34464 0.34475 Eigenvalues --- 0.34476 0.34489 0.34503 0.34586 0.34590 Eigenvalues --- 0.34717 0.34785 0.34838 0.34838 0.34855 Eigenvalues --- 0.34876 0.34887 0.34909 0.34921 0.34929 Eigenvalues --- 0.37617 0.39180 0.39517 0.41061 0.41219 Eigenvalues --- 0.41895 0.44025 0.44105 0.45008 0.45380 Eigenvalues --- 0.46380 0.46656 0.46744 0.47279 0.47386 Eigenvalues --- 0.54016 0.57695 0.58069 0.59173 0.99696 Eigenvalues --- 1.03063 RFO step: Lambda=-8.44538818D-01 EMin= 2.77183784D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.11955641 RMS(Int)= 0.01326951 Iteration 2 RMS(Cart)= 0.12613465 RMS(Int)= 0.01019117 Iteration 3 RMS(Cart)= 0.15082891 RMS(Int)= 0.00682880 Iteration 4 RMS(Cart)= 0.20390949 RMS(Int)= 0.00377991 Iteration 5 RMS(Cart)= 0.02066554 RMS(Int)= 0.00014758 Iteration 6 RMS(Cart)= 0.00013867 RMS(Int)= 0.00014551 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82348 0.00262 0.00000 0.00122 0.00124 2.82472 R2 2.82596 -0.00423 0.00000 -0.00155 -0.00157 2.82440 R3 2.83748 -0.00967 0.00000 -0.00342 -0.00343 2.83406 R4 3.93585 0.00289 0.00000 0.00153 0.00162 3.93746 R5 2.80225 -0.00049 0.00000 -0.00046 -0.00046 2.80179 R6 2.82016 -0.00077 0.00000 -0.00033 -0.00033 2.81983 R7 2.81448 0.00063 0.00000 0.00019 0.00018 2.81466 R8 4.24796 0.00375 0.00000 0.00187 0.00186 4.24982 R9 2.50844 0.02356 0.00000 0.00698 0.00697 2.51541 R10 3.41929 -0.00008 0.00000 -0.00049 -0.00047 3.41883 R11 2.53150 0.00009 0.00000 -0.00005 -0.00005 2.53145 R12 3.39183 -0.00150 0.00000 -0.00043 -0.00042 3.39141 R13 2.67582 0.01791 0.00000 0.00614 0.00614 2.68196 R14 2.65603 0.00463 0.00000 0.00199 0.00193 2.65796 R15 2.62267 -0.00126 0.00000 -0.00045 -0.00045 2.62222 R16 2.84031 0.00959 0.00000 0.00355 0.00355 2.84385 R17 2.05803 -0.00011 0.00000 -0.00004 -0.00004 2.05799 R18 2.64769 -0.00185 0.00000 -0.00074 -0.00074 2.64695 R19 2.62237 -0.00345 0.00000 -0.00121 -0.00121 2.62116 R20 2.85082 0.00011 0.00000 0.00004 0.00004 2.85086 R21 2.05910 -0.00008 0.00000 -0.00003 -0.00003 2.05908 R22 2.64352 0.00014 0.00000 0.00008 0.00008 2.64360 R23 2.85293 -0.00553 0.00000 -0.00161 -0.00167 2.85126 R24 2.07008 -0.00255 0.00000 -0.00093 -0.00093 2.06915 R25 2.07137 -0.00080 0.00000 -0.00029 -0.00029 2.07107 R26 2.06816 -0.00016 0.00000 -0.00006 -0.00006 2.06810 R27 2.88945 -0.00208 0.00000 -0.00103 -0.00101 2.88844 R28 2.90162 -0.00279 0.00000 -0.00110 -0.00111 2.90051 R29 2.06346 0.00002 0.00000 0.00001 0.00001 2.06347 R30 2.08252 0.00002 0.00000 0.00001 0.00001 2.08253 R31 2.90200 -0.00024 0.00000 -0.00016 -0.00016 2.90184 R32 2.07153 0.00003 0.00000 0.00001 0.00001 2.07154 R33 2.06865 -0.00007 0.00000 -0.00003 -0.00003 2.06862 R34 2.07285 -0.00009 0.00000 -0.00003 -0.00003 2.07281 R35 2.07664 -0.00002 0.00000 -0.00001 -0.00001 2.07663 R36 2.06661 0.00002 0.00000 0.00001 0.00001 2.06662 R37 2.05877 -0.00292 0.00000 -0.00106 -0.00106 2.05771 R38 2.05939 -0.02830 0.00000 -0.01022 -0.01022 2.04917 R39 2.90868 -0.00286 0.00000 -0.00110 -0.00109 2.90759 R40 2.06555 0.00003 0.00000 0.00001 0.00001 2.06556 R41 2.06512 0.00028 0.00000 0.00010 0.00010 2.06522 R42 2.91457 -0.00955 0.00000 -0.00379 -0.00379 2.91078 R43 2.06597 0.00013 0.00000 0.00005 0.00005 2.06602 R44 2.06648 0.00002 0.00000 0.00001 0.00001 2.06648 R45 2.06536 -0.00009 0.00000 -0.00003 -0.00003 2.06532 R46 2.05822 0.00044 0.00000 0.00016 0.00016 2.05838 R47 2.90538 0.00244 0.00000 0.00099 0.00099 2.90636 R48 2.06652 -0.00015 0.00000 -0.00005 -0.00005 2.06647 R49 2.06026 0.00029 0.00000 0.00011 0.00011 2.06036 R50 2.89438 0.00114 0.00000 0.00049 0.00049 2.89487 R51 2.05939 -0.00008 0.00000 -0.00003 -0.00003 2.05936 R52 2.07691 0.00007 0.00000 0.00003 0.00003 2.07693 R53 2.07854 0.00001 0.00000 0.00000 0.00000 2.07855 R54 2.07065 0.00007 0.00000 0.00002 0.00002 2.07068 R55 2.83927 0.00239 0.00000 0.00074 0.00072 2.83999 R56 2.63423 -0.00002 0.00000 -0.00001 -0.00001 2.63423 R57 2.65103 0.00253 0.00000 0.00060 0.00058 2.65161 R58 2.05858 0.00001 0.00000 0.00000 0.00000 2.05859 R59 2.63437 0.00033 0.00000 0.00011 0.00011 2.63448 R60 2.64428 0.00037 0.00000 0.00012 0.00012 2.64440 R61 2.85221 -0.00007 0.00000 -0.00003 -0.00003 2.85218 R62 2.05790 0.00007 0.00000 0.00002 0.00002 2.05793 R63 2.63373 -0.00010 0.00000 -0.00003 -0.00003 2.63370 R64 2.65960 -0.00028 0.00000 -0.00010 -0.00009 2.65950 R65 2.84263 0.00005 0.00000 0.00002 0.00002 2.84265 R66 2.06895 0.00002 0.00000 0.00001 0.00001 2.06896 R67 2.06905 -0.00003 0.00000 -0.00001 -0.00001 2.06904 R68 2.07328 0.00005 0.00000 0.00002 0.00002 2.07329 R69 2.06957 0.00007 0.00000 0.00003 0.00003 2.06960 R70 2.06785 0.00004 0.00000 0.00001 0.00001 2.06786 R71 2.07015 0.00002 0.00000 0.00001 0.00001 2.07015 R72 2.62716 0.08130 0.00000 0.02659 0.02659 2.65374 R73 3.30522 0.05238 0.00000 0.01962 0.01962 3.32484 R74 2.90175 0.06452 0.00000 0.02452 0.02452 2.92627 R75 2.87637 -0.00352 0.00000 -0.00132 -0.00132 2.87504 R76 2.07955 0.00250 0.00000 0.00091 0.00091 2.08047 R77 2.28761 -0.00063 0.00000 -0.00015 -0.00015 2.28746 R78 2.52502 0.01150 0.00000 0.00348 0.00348 2.52849 R79 2.70137 0.05799 0.00000 0.01990 0.01990 2.72127 R80 2.88235 0.00524 0.00000 0.00197 0.00197 2.88433 R81 2.87871 -0.03706 0.00000 -0.01394 -0.01394 2.86477 R82 2.06353 0.00155 0.00000 0.00056 0.00056 2.06409 R83 2.27436 0.00485 0.00000 0.00111 0.00111 2.27548 R84 2.51601 -0.00137 0.00000 -0.00041 -0.00041 2.51559 R85 2.74926 -0.00148 0.00000 -0.00052 -0.00052 2.74874 R86 2.06668 0.00036 0.00000 0.00013 0.00013 2.06681 R87 2.86709 -0.00036 0.00000 -0.00013 -0.00013 2.86696 R88 2.87016 0.00096 0.00000 0.00036 0.00036 2.87052 R89 2.06804 0.00008 0.00000 0.00003 0.00003 2.06807 R90 2.06704 -0.00003 0.00000 -0.00001 -0.00001 2.06703 R91 2.06980 -0.00037 0.00000 -0.00013 -0.00013 2.06967 R92 2.07068 -0.00033 0.00000 -0.00012 -0.00012 2.07056 R93 2.06534 -0.00009 0.00000 -0.00003 -0.00003 2.06531 R94 2.06876 0.00018 0.00000 0.00006 0.00006 2.06882 R95 2.07042 -0.00146 0.00000 -0.00053 -0.00053 2.06989 R96 2.06136 0.00254 0.00000 0.00092 0.00092 2.06228 R97 2.06933 -0.00067 0.00000 -0.00024 -0.00024 2.06908 R98 2.06653 -0.03717 0.00000 -0.01347 -0.01347 2.05306 R99 2.06490 -0.04191 0.00000 -0.01518 -0.01518 2.04972 R100 2.06802 -0.00068 0.00000 -0.00025 -0.00025 2.06777 A1 1.89246 -0.00394 0.00000 -0.00200 -0.00200 1.89046 A2 1.85420 -0.01352 0.00000 -0.00588 -0.00587 1.84833 A3 1.99598 0.00853 0.00000 0.00358 0.00354 1.99952 A4 1.90379 0.02073 0.00000 0.00939 0.00938 1.91316 A5 1.91589 -0.01660 0.00000 -0.00735 -0.00731 1.90858 A6 1.89909 0.00618 0.00000 0.00289 0.00291 1.90200 A7 1.82401 -0.00026 0.00000 -0.00008 -0.00008 1.82393 A8 1.98888 -0.00528 0.00000 -0.00236 -0.00235 1.98653 A9 1.85566 0.00681 0.00000 0.00296 0.00295 1.85861 A10 1.86920 0.00316 0.00000 0.00130 0.00129 1.87049 A11 2.01009 -0.00287 0.00000 -0.00133 -0.00133 2.00876 A12 1.91779 -0.00190 0.00000 -0.00065 -0.00064 1.91715 A13 2.23323 -0.02695 0.00000 -0.01170 -0.01161 2.22162 A14 2.08988 -0.00168 0.00000 -0.00040 -0.00037 2.08950 A15 2.06734 0.00572 0.00000 0.00187 0.00187 2.06921 A16 2.14173 0.00472 0.00000 0.00208 0.00208 2.14381 A17 2.07405 -0.01037 0.00000 -0.00391 -0.00391 2.07013 A18 2.08486 0.00096 0.00000 0.00055 0.00055 2.08540 A19 2.07207 0.01193 0.00000 0.00461 0.00461 2.07668 A20 2.12619 -0.01293 0.00000 -0.00518 -0.00517 2.12102 A21 2.06968 -0.00188 0.00000 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-0.00023 0.00000 -0.00012 -0.00012 3.11001 D228 2.26051 0.00006 0.00000 0.00004 0.00004 2.26055 D229 0.15544 -0.00006 0.00000 -0.00002 -0.00002 0.15542 D230 -1.94986 -0.00007 0.00000 -0.00003 -0.00003 -1.94989 D231 -0.90473 0.00002 0.00000 0.00000 0.00000 -0.90473 D232 -3.00980 -0.00010 0.00000 -0.00006 -0.00006 -3.00986 D233 1.16809 -0.00012 0.00000 -0.00006 -0.00006 1.16802 D234 -0.65000 -0.10930 0.00000 -0.05862 -0.05705 -0.70704 D235 1.57080 -0.10587 0.00000 -0.05037 -0.05190 1.51889 D236 -2.59891 -0.14904 0.00000 -0.07287 -0.07290 -2.67181 D237 1.87713 0.02334 0.00000 0.01044 0.01063 1.88775 D238 -3.08596 -0.01439 0.00000 -0.00689 -0.00696 -3.09292 D239 0.27699 -0.05899 0.00000 -0.02768 -0.02794 0.24905 D240 -1.59226 -0.03147 0.00000 -0.01553 -0.01538 -1.60764 D241 2.42601 0.00418 0.00000 0.00799 0.00817 2.43418 D242 -0.77844 -0.13145 0.00000 -0.06050 -0.06025 -0.83868 D243 0.20912 0.05194 0.00000 0.02158 0.02206 0.23118 D244 -2.99533 -0.08370 0.00000 -0.04690 -0.04635 -3.04168 D245 -1.87044 0.07465 0.00000 0.03621 0.03545 -1.83500 D246 1.20830 -0.06099 0.00000 -0.03228 -0.03297 1.17532 D247 3.10915 -0.10966 0.00000 -0.04918 -0.04931 3.05984 D248 -1.05464 -0.11013 0.00000 -0.04941 -0.04953 -1.10417 D249 1.02943 -0.11022 0.00000 -0.04945 -0.04957 0.97986 D250 -1.01950 0.11738 0.00000 0.05298 0.05326 -0.96624 D251 1.09990 0.11691 0.00000 0.05276 0.05304 1.15294 D252 -3.09922 0.11682 0.00000 0.05271 0.05299 -3.04622 D253 1.01181 -0.00696 0.00000 -0.00344 -0.00360 1.00821 D254 3.13120 -0.00742 0.00000 -0.00366 -0.00382 3.12738 D255 -1.06791 -0.00752 0.00000 -0.00371 -0.00387 -1.07178 D256 -3.12414 0.27081 0.00000 0.13475 0.13477 -2.98937 D257 -0.04530 0.13506 0.00000 0.06624 0.06621 0.02091 D258 2.47453 0.00901 0.00000 0.00442 0.00463 2.47915 D259 -1.71287 0.02273 0.00000 0.01194 0.01183 -1.70104 D260 0.41510 0.03099 0.00000 0.01515 0.01506 0.43015 D261 -0.24435 0.05016 0.00000 0.02209 0.02206 -0.22228 D262 2.84578 0.05278 0.00000 0.02342 0.02339 2.86917 D263 -2.34187 -0.04752 0.00000 -0.02103 -0.02102 -2.36289 D264 0.74825 -0.04490 0.00000 -0.01970 -0.01969 0.72855 D265 1.81170 -0.00347 0.00000 -0.00148 -0.00146 1.81024 D266 -1.38136 -0.00085 0.00000 -0.00015 -0.00013 -1.38149 D267 -1.01536 0.00407 0.00000 0.00093 0.00088 -1.01447 D268 1.08638 0.01259 0.00000 0.00500 0.00494 1.09132 D269 -3.11287 0.00240 0.00000 0.00014 0.00009 -3.11278 D270 1.03496 0.00120 0.00000 0.00151 0.00152 1.03648 D271 3.13670 0.00973 0.00000 0.00558 0.00558 -3.14091 D272 -1.06255 -0.00047 0.00000 0.00071 0.00073 -1.06182 D273 -3.12947 -0.01063 0.00000 -0.00496 -0.00491 -3.13437 D274 -1.02773 -0.00210 0.00000 -0.00089 -0.00085 -1.02858 D275 1.05621 -0.01230 0.00000 -0.00575 -0.00570 1.05051 D276 -3.03687 -0.00317 0.00000 -0.00157 -0.00157 -3.03844 D277 0.05281 -0.00022 0.00000 -0.00011 -0.00011 0.05270 D278 0.64577 0.00008 0.00000 0.00003 0.00003 0.64580 D279 2.70784 -0.00034 0.00000 -0.00019 -0.00019 2.70765 D280 -1.43485 -0.00078 0.00000 -0.00036 -0.00036 -1.43521 D281 -3.12729 0.00086 0.00000 0.00039 0.00039 -3.12690 D282 -1.03668 0.00088 0.00000 0.00039 0.00039 -1.03628 D283 1.07364 0.00063 0.00000 0.00028 0.00028 1.07392 D284 -1.10500 -0.00008 0.00000 -0.00003 -0.00003 -1.10503 D285 0.98562 -0.00007 0.00000 -0.00003 -0.00003 0.98559 D286 3.09593 -0.00031 0.00000 -0.00014 -0.00014 3.09579 D287 1.06449 -0.00037 0.00000 -0.00015 -0.00015 1.06434 D288 -3.12808 -0.00035 0.00000 -0.00014 -0.00014 -3.12822 D289 -1.01776 -0.00060 0.00000 -0.00026 -0.00026 -1.01802 D290 -1.09585 0.00067 0.00000 0.00030 0.00030 -1.09555 D291 1.01779 0.00063 0.00000 0.00028 0.00028 1.01807 D292 3.10624 0.00048 0.00000 0.00021 0.00021 3.10645 D293 3.13782 -0.00005 0.00000 -0.00002 -0.00002 3.13781 D294 -1.03172 -0.00009 0.00000 -0.00003 -0.00003 -1.03175 D295 1.05673 -0.00024 0.00000 -0.00010 -0.00010 1.05663 D296 0.96322 0.00006 0.00000 0.00005 0.00005 0.96327 D297 3.07686 0.00002 0.00000 0.00003 0.00003 3.07689 D298 -1.11787 -0.00013 0.00000 -0.00004 -0.00004 -1.11791 Item Value Threshold Converged? Maximum Force 0.524266 0.000450 NO RMS Force 0.037745 0.000300 NO Maximum Displacement 3.310259 0.001800 NO RMS Displacement 0.611380 0.001200 NO Predicted change in Energy=-3.521313D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 08:29:57 2015, MaxMem= 5426380800 cpu: 8.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.32D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.853738 -0.342149 -1.194271 2 7 0 -1.675022 -2.711336 0.022472 3 8 0 -0.175304 0.869989 1.113286 4 8 0 -2.473960 -0.481197 1.596240 5 6 0 -0.606840 2.021512 0.603785 6 6 0 -0.364491 3.217323 1.328716 7 6 0 -0.808585 4.428214 0.816850 8 1 0 -0.619796 5.335533 1.388811 9 6 0 -1.482878 4.524729 -0.407076 10 6 0 -1.702023 3.349270 -1.110074 11 1 0 -2.219819 3.389596 -2.067948 12 6 0 -1.282903 2.105176 -0.626771 13 6 0 0.355298 3.137222 2.647890 14 1 0 1.372210 2.752814 2.517388 15 1 0 -0.159270 2.453898 3.333038 16 6 0 -1.385329 -1.432611 -2.067577 17 6 0 -1.221022 -2.791177 -1.386693 18 1 0 0.418101 4.123022 3.119004 19 6 0 -1.927125 5.863846 -0.941226 20 1 0 -2.575136 6.385882 -0.227613 21 1 0 -2.482160 5.754005 -1.878330 22 1 0 -1.069771 6.519319 -1.137336 23 6 0 -1.657023 0.893257 -1.443980 24 1 0 -1.580852 1.135683 -2.513102 25 1 0 -2.700988 0.633785 -1.247039 26 6 0 0.563017 -0.118630 -1.632444 27 1 0 1.228461 -0.656112 -0.958657 28 1 0 0.790053 0.937014 -1.532765 29 6 0 0.694330 -0.631845 -3.077003 30 1 0 1.522385 -1.341705 -3.148934 31 1 0 0.909180 0.186886 -3.768288 32 6 0 -0.652083 -1.301992 -3.409652 33 1 0 -0.528265 -2.275134 -3.892299 34 1 0 -1.236626 -0.678619 -4.091954 35 1 0 -2.456242 -1.255215 -2.185940 36 1 0 -1.861889 -3.504708 -1.929484 37 6 0 0.196485 -3.375241 -1.299633 38 1 0 0.456703 -3.901264 -2.221623 39 1 0 0.944763 -2.599186 -1.143801 40 6 0 0.172304 -4.293831 -0.066348 41 1 0 0.176310 -5.349764 -0.350592 42 1 0 1.043177 -4.102697 0.561185 43 6 0 -1.129836 -3.944797 0.661197 44 1 0 -0.999209 -3.763943 1.727882 45 1 0 -1.865631 -4.750059 0.526636 46 6 0 -3.155498 -2.751814 0.180683 47 1 0 -3.558492 -3.533789 -0.479572 48 1 0 -3.325650 -3.077329 1.213044 49 6 0 -3.902969 -1.462385 -0.012319 50 6 0 -4.964396 -1.344119 -0.908167 51 1 0 -5.207969 -2.184675 -1.556885 52 6 0 -5.723163 -0.176432 -0.973884 53 6 0 -5.399833 0.862212 -0.093612 54 1 0 -5.992451 1.775525 -0.118138 55 6 0 -4.342002 0.785371 0.810529 56 6 0 -3.563992 -0.387305 0.823254 57 6 0 -6.890177 -0.054380 -1.923197 58 1 0 -6.752208 -0.682535 -2.809242 59 1 0 -7.024902 0.979039 -2.258870 60 1 0 -7.826571 -0.365791 -1.443713 61 6 0 -4.001811 1.921372 1.736049 62 1 0 -3.910426 1.568310 2.768726 63 1 0 -4.772444 2.697435 1.700471 64 1 0 -3.041807 2.377058 1.469941 65 8 0 0.348153 -1.792499 1.602574 66 6 0 1.467383 -1.961179 2.433796 67 6 0 2.557282 -0.868488 2.307127 68 8 0 3.127511 -0.433895 3.282426 69 8 0 2.947637 -0.540529 1.070047 70 6 0 4.091978 0.329671 0.986764 71 6 0 4.886416 -0.174959 -0.214847 72 8 0 4.692638 -1.226851 -0.767935 73 8 0 5.776589 0.737486 -0.598402 74 6 0 6.539689 0.490189 -1.811787 75 1 0 5.868089 -0.000555 -2.521941 76 6 0 6.956653 1.854968 -2.326761 77 1 0 7.526071 1.736345 -3.253772 78 1 0 6.083504 2.480626 -2.533184 79 1 0 7.591621 2.365241 -1.594677 80 6 0 7.711998 -0.420194 -1.488830 81 1 0 8.393061 0.064517 -0.780490 82 1 0 7.374391 -1.367314 -1.060527 83 1 0 8.271804 -0.640936 -2.403390 84 13 0 -0.872107 -0.777622 0.843247 85 6 0 1.008375 -2.147826 3.872251 86 1 0 1.857806 -2.364065 4.529121 87 1 0 0.495183 -1.252029 4.226009 88 1 0 0.315009 -2.994387 3.909774 89 6 0 3.729598 1.789776 0.799848 90 1 0 3.134483 1.926184 -0.098798 91 1 0 3.166942 2.130993 1.662106 92 1 0 4.639322 2.391839 0.714799 93 1 0 1.998649 -2.856821 2.076526 94 1 0 4.682950 0.212107 1.897798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1039047 0.0549067 0.0477853 Leave Link 202 at Sun May 3 08:29:57 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6621.2554620007 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1093306612 Hartrees. Nuclear repulsion after empirical dispersion term = 6621.1461313395 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5537 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 417 GePol: Fraction of low-weight points (<1% of avg) = 7.53% GePol: Cavity surface area = 706.272 Ang**2 GePol: Cavity volume = 870.326 Ang**3 Leave Link 301 at Sun May 3 08:29:57 2015, MaxMem= 5426380800 cpu: 1.4 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6101 NPtTot= 779432 NUsed= 823374 NTot= 823406 NSgBfM= 787 787 787 787 787 NAtAll= 94 94. Leave Link 302 at Sun May 3 08:30:00 2015, MaxMem= 5426380800 cpu: 28.8 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 08:30:00 2015, MaxMem= 5426380800 cpu: 2.5 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.24533486622 Leave Link 401 at Sun May 3 08:30:18 2015, MaxMem= 5426380800 cpu: 211.4 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822515 words used for storage of precomputed grid. IEnd= 3081431 IEndB= 3081431 NGot= 5426380800 MDV= 5424058192 LenX= 5424058192 LenY= 5423316010 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2240.62013631285 DIIS: error= 1.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2240.62013631285 IErMin= 1 ErrMin= 1.24D-02 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 6.33D-01 BMatP= 6.33D-01 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.67D-03 MaxDP=5.84D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.59D-03 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.06017785016 Delta-E= -0.440041537311 Rises=F Damp=F DIIS: error= 7.08D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.06017785016 IErMin= 1 ErrMin= 1.24D-02 ErrMax= 7.08D-02 EMaxC= 1.00D-01 BMatC= 2.61D+00 BMatP= 6.33D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.90D-03 MaxDP=4.96D-01 DE=-4.40D-01 OVMax= 9.59D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.36D-03 CP: 9.81D-01 4.17D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.24344881526 Delta-E= -0.183270965103 Rises=F Damp=F DIIS: error= 1.77D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.24344881526 IErMin= 1 ErrMin= 1.24D-02 ErrMax= 1.77D-02 EMaxC= 1.00D-01 BMatC= 5.69D-01 BMatP= 6.33D-01 IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 Coeff-Com: 0.257D+00 0.207D+00 0.536D+00 Coeff-En: 0.000D+00 0.370D+00 0.630D+00 Coeff: 0.211D+00 0.236D+00 0.553D+00 Gap= 0.351 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=6.26D-01 DE=-1.83D-01 OVMax= 9.91D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.08D-03 CP: 9.46D-01 3.96D-01 5.27D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.53124819375 Delta-E= -0.287799378484 Rises=F Damp=F DIIS: error= 7.54D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.53124819375 IErMin= 4 ErrMin= 7.54D-03 ErrMax= 7.54D-03 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 5.69D-01 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-02 Coeff-Com: -0.118D-02 0.407D-01 0.304D+00 0.656D+00 Coeff-En: 0.000D+00 0.000D+00 0.141D+00 0.859D+00 Coeff: -0.109D-02 0.377D-01 0.292D+00 0.672D+00 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.26D-04 MaxDP=8.40D-02 DE=-2.88D-01 OVMax= 4.21D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-04 CP: 9.47D-01 3.65D-01 7.27D-01 7.65D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60326719298 Delta-E= -0.072018999232 Rises=F Damp=F DIIS: error= 2.72D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.60326719298 IErMin= 5 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 7.84D-03 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: -0.111D-01 0.283D-02 0.860D-01 0.307D+00 0.615D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.108D-01 0.275D-02 0.837D-01 0.299D+00 0.626D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.27D-02 DE=-7.20D-02 OVMax= 1.17D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.59D-05 CP: 9.46D-01 3.60D-01 7.18D-01 8.20D-01 8.17D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60819252307 Delta-E= -0.004925330091 Rises=F Damp=F DIIS: error= 8.86D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.60819252307 IErMin= 6 ErrMin= 8.86D-04 ErrMax= 8.86D-04 EMaxC= 1.00D-01 BMatC= 4.55D-04 BMatP= 7.84D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.86D-03 Coeff-Com: -0.558D-02-0.271D-03 0.256D-01 0.116D+00 0.300D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.553D-02-0.269D-03 0.254D-01 0.115D+00 0.298D+00 0.568D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=6.95D-03 DE=-4.93D-03 OVMax= 3.73D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-05 CP: 9.45D-01 3.57D-01 7.17D-01 8.32D-01 8.42D-01 CP: 9.17D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60849835964 Delta-E= -0.000305836567 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.60849835964 IErMin= 7 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 4.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: -0.474D-03-0.535D-03-0.431D-02-0.230D-02 0.111D-01 0.205D+00 Coeff-Com: 0.792D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.473D-03-0.534D-03-0.430D-02-0.229D-02 0.111D-01 0.204D+00 Coeff: 0.792D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=4.01D-03 DE=-3.06D-04 OVMax= 8.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.72D-06 CP: 9.45D-01 3.54D-01 7.19D-01 8.35D-01 8.69D-01 CP: 1.04D+00 9.71D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60852908394 Delta-E= -0.000030724304 Rises=F Damp=F DIIS: error= 3.78D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.60852908394 IErMin= 8 ErrMin= 3.78D-05 ErrMax= 3.78D-05 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 3.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-03-0.122D-03-0.446D-02-0.131D-01-0.286D-01 0.194D-01 Coeff-Com: 0.313D+00 0.713D+00 Coeff: 0.298D-03-0.122D-03-0.446D-02-0.131D-01-0.286D-01 0.194D-01 Coeff: 0.313D+00 0.713D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.19D-06 MaxDP=1.08D-03 DE=-3.07D-05 OVMax= 3.67D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 9.45D-01 3.54D-01 7.19D-01 8.37D-01 8.71D-01 CP: 1.09D+00 1.08D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60853327473 Delta-E= -0.000004190786 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.60853327473 IErMin= 9 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.152D-04-0.113D-02-0.404D-02-0.102D-01-0.857D-02 Coeff-Com: 0.346D-01 0.231D+00 0.758D+00 Coeff: 0.142D-03-0.152D-04-0.113D-02-0.404D-02-0.102D-01-0.857D-02 Coeff: 0.346D-01 0.231D+00 0.758D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.30D-04 DE=-4.19D-06 OVMax= 1.88D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.65D-07 CP: 9.45D-01 3.54D-01 7.20D-01 8.37D-01 8.73D-01 CP: 1.10D+00 1.11D+00 1.10D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60853365981 Delta-E= -0.000000385082 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.60853365981 IErMin=10 ErrMin= 6.58D-06 ErrMax= 6.58D-06 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-05 0.191D-04 0.383D-03 0.776D-03 0.750D-03-0.769D-02 Coeff-Com: -0.511D-01-0.364D-01 0.357D+00 0.736D+00 Coeff: 0.196D-05 0.191D-04 0.383D-03 0.776D-03 0.750D-03-0.769D-02 Coeff: -0.511D-01-0.364D-01 0.357D+00 0.736D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=1.09D-04 DE=-3.85D-07 OVMax= 9.39D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 9.45D-01 3.54D-01 7.20D-01 8.37D-01 8.73D-01 CP: 1.10D+00 1.12D+00 1.15D+00 1.21D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60853376602 Delta-E= -0.000000106211 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.60853376602 IErMin=11 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 7.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-04 0.571D-05 0.186D-03 0.573D-03 0.103D-02-0.727D-03 Coeff-Com: -0.158D-01-0.294D-01 0.194D-01 0.179D+00 0.846D+00 Coeff: -0.107D-04 0.571D-05 0.186D-03 0.573D-03 0.103D-02-0.727D-03 Coeff: -0.158D-01-0.294D-01 0.194D-01 0.179D+00 0.846D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=6.09D-05 DE=-1.06D-07 OVMax= 4.14D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 9.45D-01 3.54D-01 7.20D-01 8.37D-01 8.72D-01 CP: 1.10D+00 1.12D+00 1.16D+00 1.26D+00 1.22D+00 CP: 1.23D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60853377630 Delta-E= -0.000000010279 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.60853377630 IErMin=12 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-05-0.129D-05-0.140D-06 0.855D-04 0.256D-03 0.126D-02 Coeff-Com: 0.364D-02-0.450D-02-0.620D-01-0.694D-01 0.333D+00 0.798D+00 Coeff: -0.498D-05-0.129D-05-0.140D-06 0.855D-04 0.256D-03 0.126D-02 Coeff: 0.364D-02-0.450D-02-0.620D-01-0.694D-01 0.333D+00 0.798D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=3.14D-05 DE=-1.03D-08 OVMax= 2.22D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 9.45D-01 3.54D-01 7.20D-01 8.37D-01 8.72D-01 CP: 1.10D+00 1.12D+00 1.16D+00 1.27D+00 1.29D+00 CP: 1.44D+00 1.23D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60853377887 Delta-E= -0.000000002574 Rises=F Damp=F DIIS: error= 6.20D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2241.60853377887 IErMin=13 ErrMin= 6.20D-07 ErrMax= 6.20D-07 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05-0.125D-05-0.240D-04-0.363D-04-0.129D-04 0.697D-03 Coeff-Com: 0.385D-02 0.182D-02-0.321D-01-0.558D-01 0.430D-01 0.388D+00 Coeff-Com: 0.651D+00 Coeff: -0.121D-05-0.125D-05-0.240D-04-0.363D-04-0.129D-04 0.697D-03 Coeff: 0.385D-02 0.182D-02-0.321D-01-0.558D-01 0.430D-01 0.388D+00 Coeff: 0.651D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=6.39D-06 DE=-2.57D-09 OVMax= 9.18D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 9.45D-01 3.54D-01 7.20D-01 8.37D-01 8.72D-01 CP: 1.10D+00 1.12D+00 1.16D+00 1.27D+00 1.31D+00 CP: 1.52D+00 1.38D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60853377926 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2241.60853377926 IErMin=14 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-06-0.107D-06-0.742D-05-0.354D-04-0.669D-04-0.997D-04 Coeff-Com: 0.307D-03 0.173D-02 0.528D-02 0.789D-04-0.700D-01-0.809D-01 Coeff-Com: 0.188D+00 0.955D+00 Coeff: 0.964D-06-0.107D-06-0.742D-05-0.354D-04-0.669D-04-0.997D-04 Coeff: 0.307D-03 0.173D-02 0.528D-02 0.789D-04-0.700D-01-0.809D-01 Coeff: 0.188D+00 0.955D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=3.87D-06 DE=-3.84D-10 OVMax= 7.32D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.08D-09 CP: 9.45D-01 3.54D-01 7.20D-01 8.37D-01 8.72D-01 CP: 1.10D+00 1.12D+00 1.16D+00 1.27D+00 1.32D+00 CP: 1.56D+00 1.52D+00 1.41D+00 1.36D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60853377938 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2241.60853377938 IErMin=15 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 3.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-06 0.143D-06-0.855D-07-0.109D-04-0.281D-04-0.142D-03 Coeff-Com: -0.388D-03 0.472D-03 0.656D-02 0.791D-02-0.343D-01-0.892D-01 Coeff-Com: -0.223D-01 0.386D+00 0.745D+00 Coeff: 0.573D-06 0.143D-06-0.855D-07-0.109D-04-0.281D-04-0.142D-03 Coeff: -0.388D-03 0.472D-03 0.656D-02 0.791D-02-0.343D-01-0.892D-01 Coeff: -0.223D-01 0.386D+00 0.745D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.32D-06 DE=-1.26D-10 OVMax= 2.32D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.08D-09 CP: 9.45D-01 3.54D-01 7.20D-01 8.37D-01 8.72D-01 CP: 1.10D+00 1.12D+00 1.16D+00 1.27D+00 1.32D+00 CP: 1.58D+00 1.55D+00 1.52D+00 1.50D+00 1.23D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60853377925 Delta-E= 0.000000000127 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -2241.60853377938 IErMin=16 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 7.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-07 0.543D-07 0.152D-05 0.362D-05 0.424D-05-0.377D-04 Coeff-Com: -0.209D-03-0.197D-03 0.136D-02 0.309D-02 0.116D-02-0.176D-01 Coeff-Com: -0.471D-01-0.491D-01 0.273D+00 0.836D+00 Coeff: 0.558D-07 0.543D-07 0.152D-05 0.362D-05 0.424D-05-0.377D-04 Coeff: -0.209D-03-0.197D-03 0.136D-02 0.309D-02 0.116D-02-0.176D-01 Coeff: -0.471D-01-0.491D-01 0.273D+00 0.836D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=5.94D-07 DE= 1.27D-10 OVMax= 1.13D-06 Error on total polarization charges = 0.00930 SCF Done: E(RwB97XD) = -2241.60853378 A.U. after 16 cycles Convg = 0.5879D-08 -V/T = 2.0049 KE= 2.230571955037D+03 PE=-1.848407573499D+04 EE= 7.390749114839D+03 Leave Link 502 at Sun May 3 08:42:51 2015, MaxMem= 5426380800 cpu: 8970.8 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 222 Leave Link 701 at Sun May 3 08:43:10 2015, MaxMem= 5426380800 cpu: 227.0 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 08:43:10 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 08:46:12 2015, MaxMem= 5426380800 cpu: 2176.0 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 2.82422863D-01-1.06279585D+00-3.78873926D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000274614 -0.000440192 -0.000904358 2 7 0.000517839 -0.001251275 0.000868260 3 8 -0.001947389 0.001318123 0.000890581 4 8 0.002028617 -0.000035348 0.000154647 5 6 -0.002038802 -0.000270405 -0.002026013 6 6 0.000201181 -0.001797361 0.001371590 7 6 -0.000260163 -0.000284100 -0.000005328 8 1 0.000045004 0.000228671 -0.000047966 9 6 -0.000288214 0.000353052 -0.000076385 10 6 -0.000302231 -0.000419974 0.000304827 11 1 0.000041633 -0.000071229 -0.000007600 12 6 -0.002563342 -0.001612382 -0.000015631 13 6 0.001709537 0.000713952 0.000552972 14 1 0.000677215 -0.000806587 -0.001026773 15 1 -0.000603181 -0.000353785 0.000146507 16 6 0.000828164 -0.000145812 -0.000932926 17 6 0.000427666 0.000229739 -0.000462264 18 1 -0.000146223 -0.000191023 -0.000046215 19 6 0.000197530 0.000174961 -0.000174574 20 1 0.000056033 -0.000007578 -0.000014253 21 1 -0.000040762 -0.000055257 -0.000026505 22 1 0.000135167 0.000080320 0.000014419 23 6 0.001889020 -0.000031647 0.001249934 24 1 -0.000061168 0.000502345 -0.000329744 25 1 0.000021983 0.000110862 0.001181501 26 6 -0.000982393 -0.003153093 0.000034660 27 1 -0.002156284 0.000414204 -0.001865028 28 1 -0.002030086 0.003765034 -0.001416436 29 6 0.000104226 0.000460209 0.000615039 30 1 0.000015662 -0.000059621 -0.000022296 31 1 0.000304499 -0.000265734 0.000221129 32 6 0.000582241 0.000075425 0.000085483 33 1 0.000184457 -0.000038691 0.000029536 34 1 0.000129386 -0.000015060 -0.000133414 35 1 -0.000069203 -0.000154986 0.000213354 36 1 -0.000194586 -0.000270027 0.000184774 37 6 -0.000461439 -0.000188881 0.000136896 38 1 0.000053662 0.000028217 -0.000047238 39 1 0.000040614 0.000733630 0.000408740 40 6 0.001041140 0.000541681 0.000482987 41 1 -0.000564854 -0.000131145 -0.000383450 42 1 0.000529116 -0.000985281 -0.000171412 43 6 0.000927310 0.000311197 -0.000144609 44 1 0.000013672 -0.000092453 0.000297315 45 1 -0.000008014 -0.000019413 0.000230132 46 6 0.000250675 -0.000262443 -0.000300843 47 1 0.000121542 0.000155016 0.000107061 48 1 -0.000067472 0.000087462 -0.000006609 49 6 -0.000155192 -0.000128623 -0.000262487 50 6 -0.000040817 -0.000121376 -0.000004866 51 1 0.000062779 0.000064379 0.000089441 52 6 -0.000164925 -0.000063926 -0.000054473 53 6 0.000053374 0.000048432 -0.000181599 54 1 0.000024438 0.000066004 0.000055109 55 6 0.000197266 -0.000047963 -0.000204398 56 6 -0.000082164 -0.000544026 -0.000514839 57 6 0.000064034 -0.000072764 -0.000053260 58 1 -0.000053878 0.000016131 -0.000011940 59 1 -0.000029820 -0.000010618 0.000050269 60 1 0.000030787 0.000051056 0.000011286 61 6 0.000167209 0.000343189 -0.000094172 62 1 -0.000093944 -0.000099780 -0.000044327 63 1 0.000021949 -0.000037536 0.000067956 64 1 0.000644150 0.000019592 -0.000349937 65 8 -0.012443940 0.002014797 0.000968264 66 6 0.015961458 0.017723656 0.018704330 67 6 -0.004239004 -0.002118464 -0.013807811 68 8 0.002477330 0.001744737 -0.002963910 69 8 0.003133826 0.004388453 -0.001414453 70 6 0.000450945 -0.006080251 0.008825834 71 6 0.003234483 0.001643882 0.001233892 72 8 -0.001904892 -0.001740649 0.002128865 73 8 -0.000588259 -0.002480276 0.002743160 74 6 0.000066081 -0.001789360 -0.002688351 75 1 0.000226955 0.000007669 -0.000095445 76 6 -0.000512673 -0.000225691 -0.000117398 77 1 0.000114546 0.000104019 0.000085508 78 1 0.000091088 -0.000204645 -0.000103498 79 1 0.000245729 0.000043825 0.000160981 80 6 -0.002773632 -0.001137435 0.000649410 81 1 0.000503313 0.000383056 -0.000060437 82 1 0.000782135 0.000372764 0.000213105 83 1 0.000075240 0.000249336 0.000193801 84 13 -0.007189440 -0.007546649 -0.004128450 85 6 -0.006791501 -0.004805308 0.000579736 86 1 0.001365823 0.001315275 -0.001057560 87 1 -0.000141457 0.001488816 -0.000803852 88 1 -0.000182357 0.001285583 0.000822812 89 6 0.001383642 0.000823445 -0.004660384 90 1 0.003684164 0.002682918 0.002870352 91 1 0.002657949 0.002533079 -0.003780651 92 1 0.002216640 -0.001575731 -0.000844611 93 1 0.000342812 -0.004057675 -0.002378654 94 1 -0.001455841 -0.001398664 0.001033180 ------------------------------------------------------------------- Cartesian Forces: Max 0.018704330 RMS 0.002623338 Leave Link 716 at Sun May 3 08:46:12 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033639868 RMS 0.002993337 Search for a local minimum. Step number 2 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29933D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.29D-02 DEPred=-3.52D-01 R= 1.79D-01 Trust test= 1.79D-01 RLast= 3.97D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00297 0.00348 0.00432 0.00457 Eigenvalues --- 0.00474 0.00517 0.00538 0.00546 0.00643 Eigenvalues --- 0.00652 0.00706 0.00710 0.00726 0.00869 Eigenvalues --- 0.00956 0.00966 0.00987 0.01058 0.01304 Eigenvalues --- 0.01438 0.01466 0.01523 0.01530 0.01569 Eigenvalues --- 0.01570 0.01640 0.01769 0.01910 0.01986 Eigenvalues --- 0.02069 0.02090 0.02126 0.02130 0.02147 Eigenvalues --- 0.02151 0.02162 0.02168 0.02176 0.02197 Eigenvalues --- 0.02318 0.02426 0.02572 0.02599 0.02914 Eigenvalues --- 0.03200 0.03456 0.03465 0.03785 0.04011 Eigenvalues --- 0.04047 0.04095 0.04143 0.04164 0.04174 Eigenvalues --- 0.04272 0.04566 0.04694 0.04721 0.04885 Eigenvalues --- 0.04917 0.05008 0.05039 0.05061 0.05089 Eigenvalues --- 0.05163 0.05336 0.05454 0.05467 0.05530 Eigenvalues --- 0.05581 0.05607 0.05651 0.05657 0.05664 Eigenvalues --- 0.05696 0.05723 0.05745 0.05794 0.05810 Eigenvalues --- 0.05842 0.05855 0.05917 0.06069 0.06844 Eigenvalues --- 0.06888 0.07034 0.07066 0.07068 0.07081 Eigenvalues --- 0.07114 0.07128 0.07130 0.07168 0.07177 Eigenvalues --- 0.07187 0.07238 0.07242 0.07265 0.07475 Eigenvalues --- 0.07555 0.07683 0.07995 0.08102 0.08169 Eigenvalues --- 0.08538 0.08796 0.08898 0.09354 0.09521 Eigenvalues --- 0.09791 0.09852 0.10012 0.10578 0.10959 Eigenvalues --- 0.11208 0.11368 0.11675 0.12294 0.13320 Eigenvalues --- 0.15481 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16705 Eigenvalues --- 0.16739 0.17390 0.18762 0.19220 0.19364 Eigenvalues --- 0.19813 0.20156 0.20623 0.20730 0.21042 Eigenvalues --- 0.23465 0.23470 0.23508 0.23536 0.24128 Eigenvalues --- 0.24380 0.24889 0.24917 0.24962 0.24975 Eigenvalues --- 0.24980 0.24985 0.24993 0.24995 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25011 0.25155 Eigenvalues --- 0.25758 0.27109 0.27206 0.27376 0.28284 Eigenvalues --- 0.28664 0.28867 0.29020 0.29863 0.30026 Eigenvalues --- 0.30164 0.30475 0.30480 0.30530 0.30538 Eigenvalues --- 0.30638 0.30742 0.31247 0.31419 0.31493 Eigenvalues --- 0.31866 0.31935 0.31960 0.32060 0.32145 Eigenvalues --- 0.33460 0.33632 0.33691 0.33787 0.33803 Eigenvalues --- 0.34001 0.34027 0.34105 0.34115 0.34156 Eigenvalues --- 0.34157 0.34171 0.34188 0.34192 0.34208 Eigenvalues --- 0.34222 0.34237 0.34253 0.34259 0.34271 Eigenvalues --- 0.34277 0.34306 0.34313 0.34315 0.34325 Eigenvalues --- 0.34352 0.34374 0.34396 0.34400 0.34405 Eigenvalues --- 0.34408 0.34438 0.34464 0.34472 0.34475 Eigenvalues --- 0.34476 0.34489 0.34585 0.34590 0.34717 Eigenvalues --- 0.34785 0.34820 0.34838 0.34855 0.34876 Eigenvalues --- 0.34887 0.34909 0.34921 0.34929 0.37617 Eigenvalues --- 0.39181 0.39512 0.40904 0.41210 0.41896 Eigenvalues --- 0.44027 0.44106 0.45007 0.45380 0.46380 Eigenvalues --- 0.46656 0.46745 0.46859 0.47386 0.54016 Eigenvalues --- 0.57661 0.58060 0.59173 0.99696 1.03059 Eigenvalues --- 2.45824 RFO step: Lambda=-1.81123063D-02 EMin= 2.77246524D-03 Quartic linear search produced a step of -0.47945. Iteration 1 RMS(Cart)= 0.28383575 RMS(Int)= 0.01193386 Iteration 2 RMS(Cart)= 0.18195779 RMS(Int)= 0.00261467 Iteration 3 RMS(Cart)= 0.00902758 RMS(Int)= 0.00122036 Iteration 4 RMS(Cart)= 0.00004225 RMS(Int)= 0.00122033 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00122033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82472 0.00001 -0.00059 0.00033 -0.00025 2.82447 R2 2.82440 -0.00023 0.00075 -0.00315 -0.00238 2.82201 R3 2.83406 0.00259 0.00164 -0.00194 -0.00030 2.83375 R4 3.93746 -0.00130 -0.00078 -0.01054 -0.01128 3.92618 R5 2.80179 0.00028 0.00022 0.00192 0.00212 2.80392 R6 2.81983 -0.00055 0.00016 -0.00113 -0.00097 2.81886 R7 2.81466 0.00001 -0.00009 0.00046 0.00036 2.81502 R8 4.24982 0.00212 -0.00089 0.00614 0.00524 4.25506 R9 2.51541 -0.00413 -0.00334 0.00832 0.00495 2.52036 R10 3.41883 -0.00119 0.00022 0.00263 0.00284 3.42167 R11 2.53145 0.00010 0.00002 0.00035 0.00036 2.53181 R12 3.39141 0.00288 0.00020 0.00360 0.00382 3.39523 R13 2.68196 -0.00314 -0.00294 0.00533 0.00239 2.68435 R14 2.65796 -0.00014 -0.00092 0.00054 -0.00041 2.65755 R15 2.62222 -0.00001 0.00022 -0.00043 -0.00021 2.62201 R16 2.84385 -0.00037 -0.00170 0.00438 0.00268 2.84653 R17 2.05799 0.00017 0.00002 0.00018 0.00020 2.05819 R18 2.64695 0.00025 0.00035 -0.00033 0.00002 2.64698 R19 2.62116 0.00070 0.00058 -0.00090 -0.00032 2.62084 R20 2.85086 0.00018 -0.00002 0.00033 0.00031 2.85118 R21 2.05908 0.00000 0.00001 -0.00005 -0.00003 2.05904 R22 2.64360 -0.00004 -0.00004 -0.00020 -0.00024 2.64336 R23 2.85126 0.00163 0.00080 -0.00384 -0.00304 2.84822 R24 2.06915 -0.00039 0.00044 -0.00188 -0.00143 2.06772 R25 2.07107 -0.00021 0.00014 -0.00072 -0.00058 2.07049 R26 2.06810 -0.00008 0.00003 -0.00020 -0.00018 2.06793 R27 2.88844 -0.00044 0.00048 0.00056 0.00105 2.88949 R28 2.90051 -0.00045 0.00053 -0.00175 -0.00122 2.89929 R29 2.06347 -0.00013 0.00000 -0.00018 -0.00018 2.06329 R30 2.08253 0.00006 0.00000 0.00010 0.00009 2.08262 R31 2.90184 -0.00020 0.00008 0.00000 0.00008 2.90192 R32 2.07154 0.00003 -0.00001 0.00006 0.00006 2.07160 R33 2.06862 -0.00006 0.00001 -0.00012 -0.00011 2.06851 R34 2.07281 -0.00008 0.00002 -0.00017 -0.00015 2.07266 R35 2.07663 -0.00014 0.00000 -0.00022 -0.00021 2.07642 R36 2.06662 -0.00029 0.00000 -0.00041 -0.00041 2.06621 R37 2.05771 0.00174 0.00051 0.00097 0.00148 2.05919 R38 2.04917 0.00446 0.00490 -0.00826 -0.00336 2.04581 R39 2.90759 0.00161 0.00052 0.00116 0.00169 2.90928 R40 2.06556 0.00003 -0.00001 0.00006 0.00006 2.06561 R41 2.06522 -0.00017 -0.00005 -0.00011 -0.00016 2.06506 R42 2.91078 0.00134 0.00182 -0.00167 0.00016 2.91094 R43 2.06602 0.00007 -0.00002 0.00017 0.00015 2.06617 R44 2.06648 -0.00002 0.00000 -0.00002 -0.00002 2.06646 R45 2.06532 -0.00006 0.00001 -0.00012 -0.00011 2.06522 R46 2.05838 0.00028 -0.00008 0.00063 0.00055 2.05894 R47 2.90636 0.00036 -0.00047 0.00189 0.00142 2.90778 R48 2.06647 -0.00016 0.00003 -0.00031 -0.00029 2.06618 R49 2.06036 -0.00028 -0.00005 -0.00025 -0.00030 2.06006 R50 2.89487 -0.00039 -0.00024 -0.00026 -0.00049 2.89438 R51 2.05936 -0.00029 0.00001 -0.00046 -0.00045 2.05891 R52 2.07693 0.00003 -0.00001 0.00009 0.00007 2.07701 R53 2.07855 0.00006 0.00000 0.00009 0.00009 2.07864 R54 2.07068 -0.00004 -0.00001 -0.00002 -0.00003 2.07064 R55 2.83999 -0.00029 -0.00034 0.00198 0.00165 2.84164 R56 2.63423 -0.00009 0.00000 0.00001 0.00002 2.63424 R57 2.65161 0.00019 -0.00028 0.00290 0.00261 2.65422 R58 2.05859 0.00005 0.00000 0.00008 0.00007 2.05866 R59 2.63448 -0.00021 -0.00005 -0.00017 -0.00022 2.63426 R60 2.64440 -0.00014 -0.00006 -0.00020 -0.00026 2.64415 R61 2.85218 0.00000 0.00001 -0.00003 -0.00002 2.85216 R62 2.05793 0.00006 -0.00001 0.00012 0.00011 2.05804 R63 2.63370 -0.00002 0.00001 -0.00019 -0.00018 2.63352 R64 2.65950 0.00081 0.00005 0.00089 0.00094 2.66044 R65 2.84265 0.00008 -0.00001 0.00014 0.00013 2.84278 R66 2.06896 -0.00002 0.00000 -0.00002 -0.00002 2.06893 R67 2.06904 0.00000 0.00000 -0.00001 -0.00001 2.06903 R68 2.07329 0.00001 -0.00001 0.00004 0.00003 2.07333 R69 2.06960 0.00009 -0.00001 0.00017 0.00016 2.06976 R70 2.06786 -0.00003 -0.00001 -0.00003 -0.00003 2.06783 R71 2.07015 -0.00070 0.00000 -0.00100 -0.00100 2.06915 R72 2.65374 -0.02226 -0.01275 0.01700 0.00425 2.65799 R73 3.32484 -0.01499 -0.00940 0.00288 -0.00653 3.31831 R74 2.92627 -0.01116 -0.01175 0.01423 0.00247 2.92874 R75 2.87504 -0.00082 0.00063 -0.00316 -0.00252 2.87252 R76 2.08047 0.00225 -0.00044 0.00460 0.00416 2.08463 R77 2.28746 0.00103 0.00007 0.00028 0.00035 2.28781 R78 2.52849 0.00175 -0.00167 0.00703 0.00536 2.53386 R79 2.72127 -0.01029 -0.00954 0.01706 0.00752 2.72879 R80 2.88433 0.00550 -0.00095 0.01176 0.01081 2.89514 R81 2.86477 0.00467 0.00668 -0.01145 -0.00476 2.86000 R82 2.06409 0.00053 -0.00027 0.00156 0.00129 2.06538 R83 2.27548 0.00166 -0.00053 0.00270 0.00217 2.27765 R84 2.51559 -0.00089 0.00020 -0.00141 -0.00122 2.51438 R85 2.74874 -0.00077 0.00025 -0.00178 -0.00153 2.74721 R86 2.06681 0.00011 -0.00006 0.00034 0.00028 2.06708 R87 2.86696 -0.00020 0.00006 -0.00051 -0.00044 2.86651 R88 2.87052 0.00093 -0.00017 0.00199 0.00182 2.87234 R89 2.06807 0.00002 -0.00001 0.00007 0.00005 2.06812 R90 2.06703 -0.00010 0.00000 -0.00016 -0.00015 2.06688 R91 2.06967 -0.00027 0.00006 -0.00058 -0.00052 2.06915 R92 2.07056 -0.00027 0.00006 -0.00056 -0.00051 2.07005 R93 2.06531 0.00000 0.00002 -0.00005 -0.00004 2.06527 R94 2.06882 0.00010 -0.00003 0.00023 0.00020 2.06902 R95 2.06989 -0.00111 0.00025 -0.00237 -0.00211 2.06778 R96 2.06228 0.00161 -0.00044 0.00361 0.00317 2.06545 R97 2.06908 -0.00094 0.00012 -0.00170 -0.00159 2.06750 R98 2.05306 0.00518 0.00646 -0.01172 -0.00526 2.04780 R99 2.04972 0.00507 0.00728 -0.01435 -0.00707 2.04265 R100 2.06777 -0.00271 0.00012 -0.00426 -0.00414 2.06363 A1 1.89046 -0.00042 0.00096 0.00323 0.00416 1.89463 A2 1.84833 0.00178 0.00281 0.00012 0.00295 1.85129 A3 1.99952 -0.00041 -0.00170 0.00591 0.00419 2.00371 A4 1.91316 -0.00126 -0.00450 -0.00067 -0.00518 1.90798 A5 1.90858 0.00139 0.00351 -0.00018 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-1.43521 -0.00086 0.00017 -0.00930 -0.00913 -1.44434 D281 -3.12690 0.00061 -0.00018 0.00318 0.00300 -3.12391 D282 -1.03628 0.00051 -0.00019 0.00254 0.00235 -1.03393 D283 1.07392 0.00041 -0.00013 0.00186 0.00172 1.07564 D284 -1.10503 0.00000 0.00002 0.00051 0.00052 -1.10451 D285 0.98559 -0.00010 0.00001 -0.00013 -0.00012 0.98547 D286 3.09579 -0.00020 0.00007 -0.00082 -0.00075 3.09504 D287 1.06434 -0.00024 0.00007 -0.00049 -0.00042 1.06392 D288 -3.12822 -0.00033 0.00007 -0.00113 -0.00106 -3.12928 D289 -1.01802 -0.00043 0.00012 -0.00182 -0.00169 -1.01972 D290 -1.09555 0.00048 -0.00014 0.00378 0.00363 -1.09192 D291 1.01807 0.00040 -0.00014 0.00327 0.00314 1.02121 D292 3.10645 0.00031 -0.00010 0.00260 0.00250 3.10896 D293 3.13781 -0.00003 0.00001 0.00142 0.00142 3.13923 D294 -1.03175 -0.00010 0.00002 0.00091 0.00093 -1.03082 D295 1.05663 -0.00020 0.00005 0.00024 0.00029 1.05692 D296 0.96327 0.00013 -0.00002 0.00300 0.00297 0.96624 D297 3.07689 0.00006 -0.00001 0.00249 0.00248 3.07937 D298 -1.11791 -0.00004 0.00002 0.00182 0.00184 -1.11607 Item Value Threshold Converged? Maximum Force 0.033640 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 2.439178 0.001800 NO RMS Displacement 0.454432 0.001200 NO Predicted change in Energy=-4.646927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 08:46:13 2015, MaxMem= 5426380800 cpu: 7.5 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.97D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.922695 -0.245189 -1.267584 2 7 0 -2.202186 -2.491530 -0.226805 3 8 0 0.161626 0.512589 1.068894 4 8 0 -2.368663 -0.326833 1.628238 5 6 0 0.004761 1.783527 0.696181 6 6 0 0.594874 2.802959 1.490120 7 6 0 0.441363 4.131439 1.120319 8 1 0 0.891870 4.901137 1.745498 9 6 0 -0.267925 4.516499 -0.024520 10 6 0 -0.823742 3.509873 -0.799913 11 1 0 -1.375425 3.773891 -1.701669 12 6 0 -0.703855 2.158495 -0.459235 13 6 0 1.355432 2.415788 2.731349 14 1 0 2.226556 1.799806 2.488531 15 1 0 0.728229 1.819721 3.403500 16 6 0 -1.736581 -1.081763 -2.201228 17 6 0 -1.859708 -2.510416 -1.670384 18 1 0 1.702077 3.302682 3.270560 19 6 0 -0.394928 5.971647 -0.402440 20 1 0 -0.840965 6.559439 0.408301 21 1 0 -1.021715 6.098161 -1.290867 22 1 0 0.584359 6.414754 -0.620701 23 6 0 -1.416260 1.162477 -1.337937 24 1 0 -1.347355 1.485618 -2.385877 25 1 0 -2.477191 1.144368 -1.074121 26 6 0 0.485802 -0.303179 -1.778905 27 1 0 1.039293 -1.048298 -1.208082 28 1 0 0.956838 0.653110 -1.590084 29 6 0 0.422565 -0.666045 -3.273719 30 1 0 1.057176 -1.532810 -3.475714 31 1 0 0.788665 0.154207 -3.896083 32 6 0 -1.057605 -0.970415 -3.572537 33 1 0 -1.187681 -1.885240 -4.157031 34 1 0 -1.513245 -0.158073 -4.145502 35 1 0 -2.740814 -0.653769 -2.222708 36 1 0 -2.678197 -2.993241 -2.228526 37 6 0 -0.616803 -3.408094 -1.757117 38 1 0 -0.540392 -3.869863 -2.744682 39 1 0 0.300189 -2.844343 -1.588556 40 6 0 -0.788735 -4.433396 -0.622707 41 1 0 -1.050319 -5.422220 -1.009068 42 1 0 0.135226 -4.523585 -0.051251 43 6 0 -1.927159 -3.881190 0.240417 44 1 0 -1.697948 -3.859393 1.305339 45 1 0 -2.838264 -4.476442 0.086805 46 6 0 -3.639344 -2.215470 0.051428 47 1 0 -4.251686 -2.804118 -0.647474 48 1 0 -3.817858 -2.614053 1.056368 49 6 0 -4.081572 -0.778252 0.058768 50 6 0 -5.142320 -0.325501 -0.724184 51 1 0 -5.607847 -1.008333 -1.433978 52 6 0 -5.623566 0.976904 -0.600282 53 6 0 -5.025185 1.805634 0.355211 54 1 0 -5.401293 2.820011 0.480307 55 6 0 -3.957780 1.394056 1.151057 56 6 0 -3.458362 0.090310 0.969796 57 6 0 -6.789288 1.461872 -1.427254 58 1 0 -6.848519 0.932230 -2.383617 59 1 0 -6.709952 2.533253 -1.638500 60 1 0 -7.740932 1.302399 -0.905052 61 6 0 -3.324169 2.308336 2.163805 62 1 0 -3.251415 1.817052 3.140002 63 1 0 -3.908233 3.226511 2.278704 64 1 0 -2.305781 2.583223 1.870150 65 8 0 0.092567 -2.203949 1.257633 66 6 0 1.166293 -2.842715 1.903755 67 6 0 2.493623 -2.044915 1.964256 68 8 0 3.116357 -1.942954 2.997454 69 8 0 2.766737 -1.288115 0.891612 70 6 0 3.840371 -0.332936 1.033438 71 6 0 4.559788 -0.383208 -0.318252 72 8 0 4.396081 -1.239082 -1.150945 73 8 0 5.406933 0.635092 -0.443859 74 6 0 6.138734 0.773962 -1.692302 75 1 0 5.462686 0.472734 -2.497744 76 6 0 6.482955 2.246765 -1.807760 77 1 0 7.023538 2.423117 -2.742848 78 1 0 5.578144 2.861250 -1.808626 79 1 0 7.121556 2.559895 -0.975266 80 6 0 7.359348 -0.131507 -1.668715 81 1 0 8.042614 0.165657 -0.865723 82 1 0 7.072984 -1.175944 -1.521871 83 1 0 7.894960 -0.054748 -2.620551 84 13 0 -0.930106 -0.886292 0.708661 85 6 0 0.700982 -3.168605 3.313683 86 1 0 1.464241 -3.722138 3.868983 87 1 0 0.460399 -2.249096 3.853361 88 1 0 -0.199382 -3.786317 3.244621 89 6 0 3.348945 1.062544 1.352281 90 1 0 2.671801 1.423387 0.587063 91 1 0 2.832901 1.049003 2.301970 92 1 0 4.197777 1.746099 1.421232 93 1 0 1.439230 -3.730640 1.308770 94 1 0 4.505844 -0.678099 1.828772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1020375 0.0594398 0.0498477 Leave Link 202 at Sun May 3 08:46:13 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6682.9574092382 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1121400302 Hartrees. Nuclear repulsion after empirical dispersion term = 6682.8452692080 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5397 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.68D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 444 GePol: Fraction of low-weight points (<1% of avg) = 8.23% GePol: Cavity surface area = 682.936 Ang**2 GePol: Cavity volume = 859.124 Ang**3 Leave Link 301 at Sun May 3 08:46:13 2015, MaxMem= 5426380800 cpu: 1.4 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6100 NPtTot= 779432 NUsed= 823367 NTot= 823399 NSgBfM= 804 804 812 813 813 NAtAll= 94 94. Leave Link 302 at Sun May 3 08:46:16 2015, MaxMem= 5426380800 cpu: 28.6 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 08:46:16 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.17460650017 Leave Link 401 at Sun May 3 08:46:34 2015, MaxMem= 5426380800 cpu: 212.5 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822508 words used for storage of precomputed grid. IEnd= 3081424 IEndB= 3081424 NGot= 5426380800 MDV= 5424058199 LenX= 5424058199 LenY= 5423316017 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2240.39703155860 DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2240.39703155860 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 6.98D-01 BMatP= 6.98D-01 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.86D-03 MaxDP=1.31D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.70D-03 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2240.99227013440 Delta-E= -0.595238575808 Rises=F Damp=F DIIS: error= 6.96D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2240.99227013440 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 6.96D-02 EMaxC= 1.00D-01 BMatC= 2.61D+00 BMatP= 6.98D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=2.93D-03 MaxDP=4.64D-01 DE=-5.95D-01 OVMax= 9.40D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-03 CP: 1.02D+00 4.38D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.17993151875 Delta-E= -0.187661384343 Rises=F Damp=F DIIS: error= 1.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.17993151875 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.50D-02 EMaxC= 1.00D-01 BMatC= 5.66D-01 BMatP= 6.98D-01 IDIUse=3 WtCom= 8.50D-01 WtEn= 1.50D-01 Coeff-Com: 0.237D+00 0.211D+00 0.552D+00 Coeff-En: 0.000D+00 0.366D+00 0.634D+00 Coeff: 0.202D+00 0.235D+00 0.564D+00 Gap= 0.359 Goal= None Shift= 0.000 RMSDP=2.07D-03 MaxDP=8.04D-01 DE=-1.88D-01 OVMax= 9.78D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.38D-04 CP: 9.83D-01 2.67D-01 2.91D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.46165460920 Delta-E= -0.281723090457 Rises=F Damp=F DIIS: error= 7.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.46165460920 IErMin= 4 ErrMin= 7.94D-03 ErrMax= 7.94D-03 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 5.66D-01 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.94D-02 Coeff-Com: -0.215D-02 0.418D-01 0.312D+00 0.649D+00 Coeff-En: 0.000D+00 0.000D+00 0.154D+00 0.846D+00 Coeff: -0.198D-02 0.385D-01 0.299D+00 0.664D+00 Gap= 0.336 Goal= None Shift= 0.000 RMSDP=7.03D-04 MaxDP=1.67D-01 DE=-2.82D-01 OVMax= 4.36D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.31D-04 CP: 9.87D-01 2.78D-01 5.48D-01 7.27D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.53780501516 Delta-E= -0.076150405952 Rises=F Damp=F DIIS: error= 3.29D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.53780501516 IErMin= 5 ErrMin= 3.29D-03 ErrMax= 3.29D-03 EMaxC= 1.00D-01 BMatC= 8.69D-03 BMatP= 1.07D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02 Coeff-Com: -0.118D-01 0.312D-02 0.909D-01 0.310D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-01 0.302D-02 0.879D-01 0.300D+00 0.620D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=3.37D-02 DE=-7.62D-02 OVMax= 1.31D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.71D-05 CP: 9.85D-01 2.66D-01 5.29D-01 7.89D-01 8.11D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54327389055 Delta-E= -0.005468875397 Rises=F Damp=F DIIS: error= 8.05D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.54327389055 IErMin= 6 ErrMin= 8.05D-04 ErrMax= 8.05D-04 EMaxC= 1.00D-01 BMatC= 5.38D-04 BMatP= 8.69D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 Coeff-Com: -0.581D-02-0.201D-03 0.282D-01 0.121D+00 0.307D+00 0.551D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.577D-02-0.200D-03 0.279D-01 0.120D+00 0.304D+00 0.554D+00 Gap= 0.327 Goal= None Shift= 0.000 RMSDP=3.86D-05 MaxDP=1.02D-02 DE=-5.47D-03 OVMax= 4.02D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 9.84D-01 2.62D-01 5.25D-01 8.02D-01 8.35D-01 CP: 8.61D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54363198790 Delta-E= -0.000358097343 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.54363198790 IErMin= 7 ErrMin= 2.32D-04 ErrMax= 2.32D-04 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 5.38D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: -0.378D-03-0.538D-03-0.382D-02 0.691D-04 0.165D-01 0.196D+00 Coeff-Com: 0.793D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.377D-03-0.537D-03-0.381D-02 0.689D-04 0.165D-01 0.195D+00 Coeff: 0.793D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=3.83D-03 DE=-3.58D-04 OVMax= 7.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.71D-06 CP: 9.84D-01 2.60D-01 5.27D-01 8.05D-01 8.63D-01 CP: 9.78D-01 9.52D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366313033 Delta-E= -0.000031142434 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.54366313033 IErMin= 8 ErrMin= 3.30D-05 ErrMax= 3.30D-05 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03-0.130D-03-0.452D-02-0.126D-01-0.274D-01 0.137D-01 Coeff-Com: 0.303D+00 0.727D+00 Coeff: 0.370D-03-0.130D-03-0.452D-02-0.126D-01-0.274D-01 0.137D-01 Coeff: 0.303D+00 0.727D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.27D-03 DE=-3.11D-05 OVMax= 4.10D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.80D-06 CP: 9.84D-01 2.59D-01 5.27D-01 8.07D-01 8.66D-01 CP: 1.02D+00 1.06D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366723975 Delta-E= -0.000004109415 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.54366723975 IErMin= 9 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 3.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.172D-04-0.126D-02-0.425D-02-0.106D-01-0.875D-02 Coeff-Com: 0.400D-01 0.242D+00 0.743D+00 Coeff: 0.149D-03-0.172D-04-0.126D-02-0.425D-02-0.106D-01-0.875D-02 Coeff: 0.400D-01 0.242D+00 0.743D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=2.47D-04 DE=-4.11D-06 OVMax= 1.79D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.86D-07 CP: 9.84D-01 2.59D-01 5.27D-01 8.07D-01 8.68D-01 CP: 1.02D+00 1.09D+00 1.09D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366761968 Delta-E= -0.000000379936 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.54366761968 IErMin=10 ErrMin= 7.42D-06 ErrMax= 7.42D-06 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 2.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-05 0.171D-04 0.333D-03 0.578D-03 0.322D-03-0.691D-02 Coeff-Com: -0.477D-01-0.363D-01 0.362D+00 0.728D+00 Coeff: 0.193D-05 0.171D-04 0.333D-03 0.578D-03 0.322D-03-0.691D-02 Coeff: -0.477D-01-0.363D-01 0.362D+00 0.728D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=8.66D-05 DE=-3.80D-07 OVMax= 9.90D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 9.84D-01 2.59D-01 5.27D-01 8.07D-01 8.68D-01 CP: 1.03D+00 1.10D+00 1.13D+00 1.18D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366773079 Delta-E= -0.000000111113 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.54366773079 IErMin=11 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 8.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.765D-05 0.217D-03 0.591D-03 0.988D-03-0.113D-02 Coeff-Com: -0.195D-01-0.340D-01 0.506D-01 0.238D+00 0.764D+00 Coeff: -0.137D-04 0.765D-05 0.217D-03 0.591D-03 0.988D-03-0.113D-02 Coeff: -0.195D-01-0.340D-01 0.506D-01 0.238D+00 0.764D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=2.75D-07 MaxDP=2.80D-05 DE=-1.11D-07 OVMax= 4.31D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.84D-01 2.59D-01 5.27D-01 8.07D-01 8.68D-01 CP: 1.03D+00 1.10D+00 1.14D+00 1.23D+00 1.28D+00 CP: 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366774300 Delta-E= -0.000000012209 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.54366774300 IErMin=12 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 6.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-05-0.886D-06 0.187D-04 0.146D-03 0.375D-03 0.128D-02 Coeff-Com: 0.255D-02-0.685D-02-0.649D-01-0.645D-01 0.354D+00 0.778D+00 Coeff: -0.641D-05-0.886D-06 0.187D-04 0.146D-03 0.375D-03 0.128D-02 Coeff: 0.255D-02-0.685D-02-0.649D-01-0.645D-01 0.354D+00 0.778D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=3.69D-05 DE=-1.22D-08 OVMax= 2.78D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.14D-08 CP: 9.84D-01 2.59D-01 5.27D-01 8.07D-01 8.68D-01 CP: 1.03D+00 1.10D+00 1.14D+00 1.25D+00 1.38D+00 CP: 1.39D+00 1.23D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366774670 Delta-E= -0.000000003693 Rises=F Damp=F DIIS: error= 7.45D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2241.54366774670 IErMin=13 ErrMin= 7.45D-07 ErrMax= 7.45D-07 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-06-0.132D-05-0.246D-04-0.287D-04 0.931D-05 0.732D-03 Coeff-Com: 0.414D-02 0.228D-02-0.366D-01-0.632D-01 0.402D-01 0.343D+00 Coeff-Com: 0.709D+00 Coeff: -0.847D-06-0.132D-05-0.246D-04-0.287D-04 0.931D-05 0.732D-03 Coeff: 0.414D-02 0.228D-02-0.366D-01-0.632D-01 0.402D-01 0.343D+00 Coeff: 0.709D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=7.27D-06 DE=-3.69D-09 OVMax= 1.27D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 9.84D-01 2.59D-01 5.27D-01 8.07D-01 8.68D-01 CP: 1.03D+00 1.10D+00 1.14D+00 1.25D+00 1.41D+00 CP: 1.49D+00 1.40D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366774716 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2241.54366774716 IErMin=14 ErrMin= 3.67D-07 ErrMax= 3.67D-07 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-05-0.163D-06-0.897D-05-0.389D-04-0.713D-04-0.102D-03 Coeff-Com: 0.390D-03 0.190D-02 0.504D-02 0.168D-03-0.625D-01-0.893D-01 Coeff-Com: 0.137D+00 0.101D+01 Coeff: 0.120D-05-0.163D-06-0.897D-05-0.389D-04-0.713D-04-0.102D-03 Coeff: 0.390D-03 0.190D-02 0.504D-02 0.168D-03-0.625D-01-0.893D-01 Coeff: 0.137D+00 0.101D+01 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=5.83D-06 DE=-4.60D-10 OVMax= 8.41D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 9.62D-09 CP: 9.84D-01 2.59D-01 5.27D-01 8.07D-01 8.67D-01 CP: 1.03D+00 1.10D+00 1.14D+00 1.25D+00 1.42D+00 CP: 1.53D+00 1.54D+00 1.45D+00 1.38D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366774726 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2241.54366774726 IErMin=15 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 6.86D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-06 0.128D-06-0.509D-06-0.124D-04-0.306D-04-0.141D-03 Coeff-Com: -0.384D-03 0.411D-03 0.664D-02 0.869D-02-0.274D-01-0.794D-01 Coeff-Com: -0.540D-01 0.361D+00 0.785D+00 Coeff: 0.601D-06 0.128D-06-0.509D-06-0.124D-04-0.306D-04-0.141D-03 Coeff: -0.384D-03 0.411D-03 0.664D-02 0.869D-02-0.274D-01-0.794D-01 Coeff: -0.540D-01 0.361D+00 0.785D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.18D-06 DE=-1.02D-10 OVMax= 2.70D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 4.49D-09 CP: 9.84D-01 2.59D-01 5.27D-01 8.07D-01 8.67D-01 CP: 1.03D+00 1.10D+00 1.14D+00 1.25D+00 1.42D+00 CP: 1.54D+00 1.57D+00 1.55D+00 1.52D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.54366774743 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 4.34D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2241.54366774743 IErMin=16 ErrMin= 4.34D-08 ErrMax= 4.34D-08 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 6.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-08 0.582D-07 0.157D-05 0.326D-05 0.358D-05-0.370D-04 Coeff-Com: -0.215D-03-0.229D-03 0.146D-02 0.331D-02 0.133D-02-0.131D-01 Coeff-Com: -0.468D-01-0.563D-01 0.300D+00 0.811D+00 Coeff: 0.328D-08 0.582D-07 0.157D-05 0.326D-05 0.358D-05-0.370D-04 Coeff: -0.215D-03-0.229D-03 0.146D-02 0.331D-02 0.133D-02-0.131D-01 Coeff: -0.468D-01-0.563D-01 0.300D+00 0.811D+00 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=5.64D-07 DE=-1.76D-10 OVMax= 1.12D-06 Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -2241.54366775 A.U. after 16 cycles Convg = 0.5996D-08 -V/T = 2.0048 KE= 2.230806564872D+03 PE=-1.860739341810D+04 EE= 7.452197916277D+03 Leave Link 502 at Sun May 3 08:59:29 2015, MaxMem= 5426380800 cpu: 9232.7 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 228 Leave Link 701 at Sun May 3 08:59:47 2015, MaxMem= 5426380800 cpu: 222.9 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 08:59:47 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 09:02:57 2015, MaxMem= 5426380800 cpu: 2276.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole =-5.11756932D-01-4.28639258D-01-3.69921673D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000015371 -0.000741290 -0.002074069 2 7 0.000897562 -0.000489566 0.000967307 3 8 -0.000448667 0.006282478 0.000830417 4 8 0.001387681 -0.000521419 0.000684815 5 6 -0.000987304 -0.001559648 -0.003359155 6 6 -0.000184855 -0.003233231 -0.002155684 7 6 -0.000237409 0.000555465 0.000853591 8 1 0.000105289 -0.000023331 -0.000204116 9 6 -0.000585549 0.000281665 -0.000022975 10 6 -0.000027914 -0.000253663 0.000429796 11 1 0.000058306 -0.000083128 0.000091190 12 6 -0.002284829 -0.002180069 -0.000936690 13 6 0.015392627 0.017719394 -0.011560889 14 1 0.047447393 0.058942125 -0.026695184 15 1 0.001565607 0.000199514 -0.001126979 16 6 0.000466781 0.000057442 -0.001563971 17 6 0.000323729 0.000563113 -0.000786606 18 1 0.001344249 0.001764222 -0.001143747 19 6 -0.000014380 0.000051896 0.000044769 20 1 0.000067577 -0.000083533 -0.000062560 21 1 0.000030215 0.000038200 -0.000035511 22 1 0.000065456 0.000109581 -0.000110724 23 6 0.002568381 0.000530594 0.002093936 24 1 0.000359635 0.001244679 -0.000352415 25 1 0.000956775 -0.000741691 0.000911577 26 6 -0.000002929 -0.005149896 0.000680641 27 1 -0.001753335 0.000566734 -0.001472275 28 1 -0.003142488 0.004370708 -0.000584480 29 6 -0.000150552 0.000323945 0.000220643 30 1 -0.000037294 0.000047050 0.000103637 31 1 0.000168223 -0.000132966 0.000000589 32 6 0.000621695 -0.000002848 0.000728465 33 1 0.000262769 0.000025608 -0.000079729 34 1 -0.000069273 0.000062319 -0.000029949 35 1 0.000114567 0.000074158 0.000084632 36 1 0.000088694 -0.000249348 -0.000243704 37 6 -0.000619101 0.000019095 -0.000281423 38 1 0.000003426 -0.000114302 -0.000104315 39 1 0.000206401 0.000460231 0.000080036 40 6 0.000943948 0.000890222 0.000650615 41 1 -0.000496131 -0.000049159 -0.000218347 42 1 0.000810818 -0.001269733 0.000348297 43 6 0.000685424 0.000369878 0.000379020 44 1 0.000199673 0.000091308 -0.000080622 45 1 -0.000181524 0.000042697 -0.000067473 46 6 0.000296094 0.000423922 -0.000278390 47 1 0.000243909 0.000218877 -0.000036031 48 1 -0.000050442 -0.000173422 0.000009621 49 6 -0.000944476 0.000256402 0.000012329 50 6 -0.000093117 -0.000085435 -0.000034727 51 1 -0.000072447 -0.000020293 0.000047241 52 6 0.000025123 0.000077734 -0.000104444 53 6 0.000072250 0.000040401 0.000152884 54 1 0.000162812 -0.000050134 0.000002020 55 6 -0.000035834 -0.000499343 0.000189947 56 6 -0.000017241 -0.000841319 0.000389829 57 6 0.000146932 -0.000135389 -0.000078503 58 1 0.000006146 0.000011083 0.000021066 59 1 -0.000139807 -0.000019057 -0.000012026 60 1 0.000062511 0.000059164 0.000087381 61 6 0.000302958 -0.000063151 -0.000046873 62 1 -0.000127987 0.000059509 0.000013992 63 1 -0.000118649 0.000037626 0.000052692 64 1 -0.000761884 -0.000124008 0.000328753 65 8 -0.016345655 -0.003272729 0.005368922 66 6 0.013742851 0.016644510 0.016371551 67 6 0.014655279 0.035926301 -0.016695757 68 8 -0.007060249 -0.009869044 0.003687388 69 8 -0.000769895 -0.002324230 -0.005333649 70 6 0.000229746 -0.009700814 0.016955911 71 6 -0.004113616 -0.005083743 -0.002555148 72 8 0.000933774 0.001341166 0.001717223 73 8 0.000606390 0.001150569 0.000770883 74 6 0.000174759 -0.000953253 -0.001568017 75 1 -0.000085825 -0.000051148 -0.000090280 76 6 -0.000259567 0.000091805 0.000398567 77 1 0.000046481 0.000132830 0.000066203 78 1 0.000096606 -0.000066186 -0.000127126 79 1 0.000071990 0.000024957 0.000022985 80 6 -0.001429705 -0.000431845 0.000113822 81 1 0.000343727 0.000137439 -0.000073479 82 1 0.000257690 0.000059381 0.000182159 83 1 0.000241790 0.000336102 -0.000012029 84 13 -0.010277180 -0.008179092 -0.004348709 85 6 -0.005635265 -0.012488130 -0.001038258 86 1 0.000899272 0.000585585 -0.001590038 87 1 -0.000607111 0.000502815 0.001043623 88 1 -0.000051642 0.000626603 -0.000306245 89 6 -0.022520715 -0.028111362 0.016396333 90 1 0.005123172 0.001418234 0.002144572 91 1 -0.034333317 -0.050446860 0.017787451 92 1 -0.000589610 -0.000328059 -0.001582770 93 1 0.004485784 -0.004698967 -0.005940657 94 1 -0.002690805 -0.000951501 0.002687430 ------------------------------------------------------------------- Cartesian Forces: Max 0.058942125 RMS 0.007742274 Leave Link 716 at Sun May 3 09:02:57 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.622555381 RMS 0.044053920 Search for a local minimum. Step number 3 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44054D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 6.49D-02 DEPred=-4.65D-02 R=-1.40D+00 Trust test=-1.40D+00 RLast= 6.82D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.92038. Iteration 1 RMS(Cart)= 0.30243150 RMS(Int)= 0.01008108 Iteration 2 RMS(Cart)= 0.13861002 RMS(Int)= 0.00131681 Iteration 3 RMS(Cart)= 0.00549222 RMS(Int)= 0.00009025 Iteration 4 RMS(Cart)= 0.00000729 RMS(Int)= 0.00009022 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82447 -0.01211 0.00023 0.00000 0.00023 2.82470 R2 2.82201 -0.04342 0.00219 0.00000 0.00219 2.82421 R3 2.83375 -0.00044 0.00028 0.00000 0.00028 2.83403 R4 3.92618 -0.00617 0.01038 0.00000 0.01038 3.93656 R5 2.80392 0.01559 -0.00195 0.00000 -0.00195 2.80196 R6 2.81886 0.00075 0.00089 0.00000 0.00089 2.81975 R7 2.81502 0.00290 -0.00033 0.00000 -0.00033 2.81469 R8 4.25506 -0.00328 -0.00482 0.00000 -0.00482 4.25024 R9 2.52036 0.10113 -0.00456 0.00000 -0.00456 2.51581 R10 3.42167 0.06578 -0.00261 0.00000 -0.00261 3.41905 R11 2.53181 -0.00039 -0.00033 0.00000 -0.00033 2.53148 R12 3.39523 -0.00778 -0.00352 0.00000 -0.00352 3.39171 R13 2.68435 0.06923 -0.00220 0.00000 -0.00220 2.68215 R14 2.65755 0.01891 0.00038 0.00000 0.00038 2.65793 R15 2.62201 0.00444 0.00019 0.00000 0.00019 2.62220 R16 2.84653 -0.02608 -0.00247 0.00000 -0.00247 2.84407 R17 2.05819 0.00004 -0.00019 0.00000 -0.00019 2.05800 R18 2.64698 -0.02515 -0.00002 0.00000 -0.00002 2.64696 R19 2.62084 -0.02913 0.00030 0.00000 0.00030 2.62114 R20 2.85118 0.00007 -0.00029 0.00000 -0.00029 2.85089 R21 2.05904 0.00008 0.00003 0.00000 0.00003 2.05907 R22 2.64336 -0.00475 0.00022 0.00000 0.00022 2.64358 R23 2.84822 -0.04634 0.00280 0.00000 0.00280 2.85102 R24 2.06772 -0.07901 0.00132 0.00000 0.00132 2.06904 R25 2.07049 0.00155 0.00053 0.00000 0.00053 2.07103 R26 2.06793 0.00132 0.00016 0.00000 0.00016 2.06809 R27 2.88949 -0.00520 -0.00097 0.00000 -0.00097 2.88852 R28 2.89929 -0.00372 0.00112 0.00000 0.00112 2.90042 R29 2.06329 0.00013 0.00017 0.00000 0.00017 2.06345 R30 2.08262 0.00006 -0.00008 0.00000 -0.00008 2.08253 R31 2.90192 -0.00050 -0.00007 0.00000 -0.00007 2.90185 R32 2.07160 0.00002 -0.00005 0.00000 -0.00005 2.07155 R33 2.06851 0.00000 0.00010 0.00000 0.00010 2.06861 R34 2.07266 -0.00005 0.00014 0.00000 0.00014 2.07280 R35 2.07642 -0.00001 0.00020 0.00000 0.00020 2.07662 R36 2.06621 0.00056 0.00038 0.00000 0.00038 2.06658 R37 2.05919 0.00118 -0.00136 0.00000 -0.00136 2.05783 R38 2.04581 0.00540 0.00309 0.00000 0.00309 2.04890 R39 2.90928 0.00657 -0.00156 0.00000 -0.00156 2.90772 R40 2.06561 0.00000 -0.00005 0.00000 -0.00005 2.06556 R41 2.06506 -0.00015 0.00014 0.00000 0.00014 2.06521 R42 2.91094 0.00731 -0.00014 0.00000 -0.00015 2.91079 R43 2.06617 0.00000 -0.00014 0.00000 -0.00014 2.06603 R44 2.06646 0.00001 0.00002 0.00000 0.00002 2.06648 R45 2.06522 -0.00004 0.00010 0.00000 0.00010 2.06532 R46 2.05894 0.00001 -0.00051 0.00000 -0.00051 2.05843 R47 2.90778 -0.00307 -0.00130 0.00000 -0.00130 2.90648 R48 2.06618 -0.00020 0.00026 0.00000 0.00026 2.06645 R49 2.06006 -0.00068 0.00028 0.00000 0.00028 2.06034 R50 2.89438 -0.00199 0.00045 0.00000 0.00045 2.89483 R51 2.05891 0.00002 0.00041 0.00000 0.00041 2.05932 R52 2.07701 -0.00018 -0.00007 0.00000 -0.00007 2.07694 R53 2.07864 0.00003 -0.00008 0.00000 -0.00008 2.07856 R54 2.07064 0.00004 0.00003 0.00000 0.00003 2.07068 R55 2.84164 0.01005 -0.00152 0.00000 -0.00152 2.84013 R56 2.63424 -0.00007 -0.00002 0.00000 -0.00002 2.63423 R57 2.65422 0.01036 -0.00240 0.00000 -0.00240 2.65182 R58 2.05866 0.00000 -0.00007 0.00000 -0.00007 2.05859 R59 2.63426 0.00067 0.00020 0.00000 0.00020 2.63447 R60 2.64415 0.00056 0.00024 0.00000 0.00024 2.64438 R61 2.85216 0.00003 0.00002 0.00000 0.00002 2.85218 R62 2.05804 -0.00001 -0.00010 0.00000 -0.00010 2.05794 R63 2.63352 0.00022 0.00016 0.00000 0.00016 2.63369 R64 2.66044 -0.00140 -0.00086 0.00000 -0.00086 2.65958 R65 2.84278 0.00011 -0.00012 0.00000 -0.00012 2.84266 R66 2.06893 0.00001 0.00002 0.00000 0.00002 2.06896 R67 2.06903 0.00000 0.00001 0.00000 0.00001 2.06904 R68 2.07333 0.00000 -0.00003 0.00000 -0.00003 2.07330 R69 2.06976 -0.00003 -0.00015 0.00000 -0.00015 2.06961 R70 2.06783 -0.00003 0.00003 0.00000 0.00003 2.06786 R71 2.06915 0.00080 0.00092 0.00000 0.00092 2.07007 R72 2.65799 0.04503 -0.00391 0.00000 -0.00391 2.65408 R73 3.31831 0.07057 0.00601 0.00000 0.00601 3.32432 R74 2.92874 0.01803 -0.00228 0.00000 -0.00228 2.92647 R75 2.87252 0.00223 0.00232 0.00000 0.00232 2.87484 R76 2.08463 0.00017 -0.00383 0.00000 -0.00383 2.08080 R77 2.28781 0.00062 -0.00032 0.00000 -0.00032 2.28749 R78 2.53386 0.00157 -0.00494 0.00000 -0.00494 2.52892 R79 2.72879 -0.00864 -0.00692 0.00000 -0.00692 2.72187 R80 2.89514 0.00051 -0.00995 0.00000 -0.00995 2.88519 R81 2.86000 -0.09265 0.00438 0.00000 0.00438 2.86439 R82 2.06538 0.00019 -0.00119 0.00000 -0.00119 2.06419 R83 2.27765 0.00042 -0.00200 0.00000 -0.00200 2.27565 R84 2.51438 0.00018 0.00112 0.00000 0.00112 2.51550 R85 2.74721 -0.00074 0.00141 0.00000 0.00141 2.74862 R86 2.06708 -0.00011 -0.00026 0.00000 -0.00026 2.06683 R87 2.86651 0.00022 0.00041 0.00000 0.00041 2.86692 R88 2.87234 0.00038 -0.00167 0.00000 -0.00167 2.87067 R89 2.06812 0.00005 -0.00005 0.00000 -0.00005 2.06807 R90 2.06688 0.00004 0.00014 0.00000 0.00014 2.06701 R91 2.06915 -0.00006 0.00048 0.00000 0.00048 2.06963 R92 2.07005 -0.00016 0.00047 0.00000 0.00047 2.07052 R93 2.06527 0.00000 0.00003 0.00000 0.00003 2.06530 R94 2.06902 -0.00011 -0.00019 0.00000 -0.00019 2.06884 R95 2.06778 -0.00020 0.00195 0.00000 0.00195 2.06973 R96 2.06545 -0.00013 -0.00292 0.00000 -0.00292 2.06253 R97 2.06750 -0.00034 0.00146 0.00000 0.00146 2.06896 R98 2.04780 0.00526 0.00484 0.00000 0.00484 2.05264 R99 2.04265 -0.03272 0.00651 0.00000 0.00651 2.04916 R100 2.06363 0.00029 0.00381 0.00000 0.00381 2.06744 A1 1.89463 -0.02917 -0.00383 0.00000 -0.00383 1.89080 A2 1.85129 0.00850 -0.00272 0.00000 -0.00272 1.84857 A3 2.00371 0.01090 -0.00386 0.00000 -0.00385 1.99986 A4 1.90798 0.02454 0.00477 0.00000 0.00477 1.91275 A5 1.91187 0.00413 -0.00303 0.00000 -0.00303 1.90884 A6 1.89205 -0.01723 0.00916 0.00000 0.00916 1.90121 A7 1.82381 -0.00553 0.00011 0.00000 0.00011 1.82392 A8 1.98970 0.00914 -0.00292 0.00000 -0.00292 1.98678 A9 1.85759 -0.00213 0.00094 0.00000 0.00094 1.85853 A10 1.86714 0.00230 0.00308 0.00000 0.00308 1.87022 A11 2.01514 0.00465 -0.00587 0.00000 -0.00587 2.00927 A12 1.91275 -0.00760 0.00405 0.00000 0.00405 1.91680 A13 2.22648 -0.04109 -0.00447 0.00000 -0.00447 2.22201 A14 2.09052 -0.01524 -0.00093 0.00000 -0.00093 2.08958 A15 2.07011 0.09837 -0.00083 0.00000 -0.00083 2.06928 A16 2.14473 -0.02278 -0.00085 0.00000 -0.00085 2.14388 A17 2.06824 -0.07519 0.00175 0.00000 0.00175 2.06998 A18 2.08541 0.01511 -0.00001 0.00000 -0.00001 2.08541 A19 2.07813 0.08766 -0.00134 0.00000 -0.00134 2.07679 A20 2.11949 -0.10318 0.00140 0.00000 0.00140 2.12090 A21 2.06904 -0.01110 -0.00008 0.00000 -0.00008 2.06897 A22 2.13775 0.02193 -0.00059 0.00000 -0.00059 2.13716 A23 2.07639 -0.01082 0.00066 0.00000 0.00066 2.07705 A24 2.04920 -0.01437 0.00017 0.00000 0.00017 2.04937 A25 2.10886 0.00713 -0.00019 0.00000 -0.00019 2.10868 A26 2.12497 0.00748 0.00002 0.00000 0.00002 2.12499 A27 2.08260 -0.00375 -0.00051 0.00000 -0.00051 2.08209 A28 2.13021 0.00748 0.00057 0.00000 0.00057 2.13078 A29 2.07037 -0.00378 -0.00006 0.00000 -0.00006 2.07031 A30 2.09540 0.04566 -0.00182 0.00000 -0.00182 2.09358 A31 2.14237 0.00898 0.00472 0.00000 0.00472 2.14709 A32 2.04421 -0.05612 -0.00312 0.00000 -0.00312 2.04109 A33 1.94315 0.01292 -0.00532 0.00000 -0.00532 1.93783 A34 1.93511 -0.00103 0.00031 0.00000 0.00031 1.93542 A35 1.93655 -0.00562 -0.00079 0.00000 -0.00079 1.93576 A36 1.86045 0.00078 0.00581 0.00000 0.00581 1.86626 A37 1.88958 -0.00682 0.00081 0.00000 0.00081 1.89039 A38 1.89649 -0.00035 -0.00050 0.00000 -0.00050 1.89599 A39 1.92831 -0.00280 -0.00002 0.00000 -0.00002 1.92829 A40 1.85117 0.00278 0.00206 0.00000 0.00206 1.85324 A41 1.86892 -0.00322 -0.00012 0.00000 -0.00012 1.86879 A42 1.99737 0.00118 0.00004 0.00000 0.00004 1.99740 A43 1.87446 -0.00268 -0.00088 0.00000 -0.00088 1.87358 A44 1.94014 0.00445 -0.00107 0.00000 -0.00107 1.93907 A45 1.92246 0.00233 -0.00182 0.00000 -0.00182 1.92064 A46 1.90380 0.00280 -0.00191 0.00000 -0.00191 1.90189 A47 1.82266 -0.00142 0.00005 0.00000 0.00005 1.82271 A48 1.86849 -0.00005 0.00024 0.00000 0.00024 1.86874 A49 2.05037 -0.00194 0.00120 0.00000 0.00120 2.05156 A50 1.89273 -0.00138 0.00201 0.00000 0.00201 1.89474 A51 1.94565 -0.00024 0.00016 0.00000 0.00016 1.94581 A52 1.94225 0.00006 0.00037 0.00000 0.00037 1.94262 A53 1.94370 0.00020 -0.00074 0.00000 -0.00074 1.94296 A54 1.88105 0.00000 0.00004 0.00000 0.00004 1.88109 A55 1.86903 -0.00002 0.00002 0.00000 0.00002 1.86906 A56 1.87869 -0.00001 0.00016 0.00000 0.00016 1.87885 A57 2.02554 0.07003 0.00096 0.00000 0.00096 2.02650 A58 1.87698 -0.01285 0.00601 0.00000 0.00601 1.88299 A59 1.86891 -0.02738 -0.00660 0.00000 -0.00660 1.86231 A60 1.90925 0.00879 0.00051 0.00000 0.00051 1.90977 A61 1.90595 -0.05026 0.00081 0.00000 0.00080 1.90675 A62 1.87113 0.00803 -0.00204 0.00000 -0.00204 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-0.00058 -0.12737 D160 -2.19720 0.00045 -0.00061 0.00000 -0.00061 -2.19781 D161 1.97733 0.00329 -0.00079 0.00000 -0.00079 1.97654 D162 1.98163 0.00121 -0.00017 0.00000 -0.00017 1.98147 D163 -0.08878 0.00183 -0.00019 0.00000 -0.00019 -0.08897 D164 -2.19743 0.00467 -0.00038 0.00000 -0.00038 -2.19781 D165 -0.21487 -0.00171 -0.00036 0.00000 -0.00036 -0.21524 D166 -2.33718 -0.00053 -0.00016 0.00000 -0.00016 -2.33733 D167 1.85644 -0.00160 -0.00022 0.00000 -0.00022 1.85622 D168 1.87329 0.00031 -0.00029 0.00000 -0.00029 1.87300 D169 -0.24902 0.00148 -0.00008 0.00000 -0.00008 -0.24909 D170 -2.33858 0.00041 -0.00014 0.00000 -0.00014 -2.33873 D171 -2.32530 -0.00046 0.00135 0.00000 0.00135 -2.32395 D172 1.83558 0.00071 0.00156 0.00000 0.00156 1.83714 D173 -0.25398 -0.00036 0.00149 0.00000 0.00149 -0.25249 D174 1.86452 -0.00132 0.00087 0.00000 0.00087 1.86539 D175 -2.31731 -0.00181 0.00214 0.00000 0.00214 -2.31517 D176 -0.22172 -0.00292 0.00220 0.00000 0.00220 -0.21952 D177 -0.24459 0.00026 -0.00019 0.00000 -0.00019 -0.24478 D178 1.85676 -0.00023 0.00108 0.00000 0.00108 1.85784 D179 -2.33083 -0.00134 0.00114 0.00000 0.00114 -2.32969 D180 -2.32851 0.00035 0.00117 0.00000 0.00117 -2.32735 D181 -0.22716 -0.00014 0.00244 0.00000 0.00244 -0.22472 D182 1.86843 -0.00126 0.00250 0.00000 0.00250 1.87093 D183 -0.18073 0.00008 -0.00215 0.00000 -0.00215 -0.18288 D184 -2.28576 0.00056 -0.00023 0.00000 -0.00023 -2.28599 D185 1.86369 0.00121 -0.00080 0.00000 -0.00080 1.86289 D186 -2.28227 -0.00079 -0.00096 0.00000 -0.00096 -2.28323 D187 1.89589 -0.00031 0.00096 0.00000 0.00096 1.89685 D188 -0.23784 0.00035 0.00039 0.00000 0.00039 -0.23745 D189 1.90237 -0.00017 -0.00465 0.00000 -0.00465 1.89772 D190 -0.20266 0.00031 -0.00273 0.00000 -0.00273 -0.20538 D191 -2.33639 0.00097 -0.00329 0.00000 -0.00329 -2.33968 D192 2.20302 -0.00292 -0.00346 0.00000 -0.00346 2.19956 D193 -1.02723 -0.00374 0.00033 0.00000 0.00033 -1.02690 D194 0.01426 -0.00178 -0.00024 0.00000 -0.00024 0.01402 D195 3.06720 -0.00261 0.00355 0.00000 0.00355 3.07074 D196 -2.02127 -0.00237 -0.00209 0.00000 -0.00209 -2.02336 D197 1.03167 -0.00320 0.00170 0.00000 0.00170 1.03337 D198 -0.10253 -0.00003 0.00459 0.00000 0.00459 -0.09793 D199 3.02523 0.00050 0.00582 0.00000 0.00582 3.03104 D200 3.12983 0.00041 0.00088 0.00000 0.00088 3.13072 D201 -0.02560 0.00094 0.00211 0.00000 0.00211 -0.02349 D202 0.18707 -0.00241 -0.00783 0.00000 -0.00783 0.17924 D203 -2.98704 -0.00013 -0.00941 0.00000 -0.00941 -2.99646 D204 -3.04130 -0.00315 -0.00400 0.00000 -0.00401 -3.04530 D205 0.06777 -0.00088 -0.00559 0.00000 -0.00559 0.06219 D206 -0.02278 -0.00022 0.00187 0.00000 0.00187 -0.02091 D207 -3.12049 -0.00032 0.00022 0.00000 0.00022 -3.12027 D208 3.10490 0.00031 0.00310 0.00000 0.00310 3.10799 D209 0.00719 0.00021 0.00144 0.00000 0.00144 0.00863 D210 -3.12023 0.00006 -0.00267 0.00000 -0.00267 -3.12290 D211 0.03036 -0.00035 -0.00246 0.00000 -0.00246 0.02790 D212 -0.02240 0.00016 -0.00102 0.00000 -0.00102 -0.02342 D213 3.12819 -0.00025 -0.00081 0.00000 -0.00081 3.12738 D214 -0.49675 0.00002 0.00069 0.00000 0.00069 -0.49606 D215 -2.60200 0.00013 0.00026 0.00000 0.00026 -2.60174 D216 1.59357 0.00012 0.00045 0.00000 0.00045 1.59402 D217 2.69010 -0.00013 -0.00101 0.00000 -0.00101 2.68909 D218 0.58485 -0.00002 -0.00144 0.00000 -0.00144 0.58341 D219 -1.50276 -0.00003 -0.00125 0.00000 -0.00125 -1.50401 D220 0.01080 0.00041 -0.00098 0.00000 -0.00098 0.00981 D221 3.13259 0.00041 -0.00418 0.00000 -0.00418 3.12841 D222 -3.12184 0.00001 -0.00077 0.00000 -0.00077 -3.12262 D223 -0.00006 0.00000 -0.00397 0.00000 -0.00397 -0.00403 D224 3.04870 0.00241 0.00337 0.00000 0.00337 3.05207 D225 -0.05979 0.00021 0.00499 0.00000 0.00499 -0.05480 D226 -0.07346 0.00240 0.00646 0.00000 0.00646 -0.06700 D227 3.10123 0.00019 0.00808 0.00000 0.00808 3.10931 D228 2.25981 0.00007 0.00068 0.00000 0.00068 2.26049 D229 0.15489 -0.00015 0.00049 0.00000 0.00049 0.15538 D230 -1.95032 -0.00012 0.00040 0.00000 0.00040 -1.94992 D231 -0.90194 0.00006 -0.00256 0.00000 -0.00256 -0.90451 D232 -3.00687 -0.00015 -0.00275 0.00000 -0.00275 -3.00962 D233 1.17110 -0.00013 -0.00284 0.00000 -0.00284 1.16827 D234 -0.55892 -0.27216 -0.13633 0.00000 -0.13635 -0.69527 D235 1.58037 -0.17249 -0.05658 0.00000 -0.05657 1.52380 D236 -2.56110 -0.20308 -0.10189 0.00000 -0.10188 -2.66298 D237 1.84416 -0.09077 0.04013 0.00000 0.04011 1.88427 D238 -3.12258 -0.13549 0.02730 0.00000 0.02731 -3.09527 D239 0.22997 -0.19819 0.01755 0.00000 0.01757 0.24754 D240 -1.62188 -0.17220 0.01310 0.00000 0.01309 -1.60878 D241 2.31279 0.06005 0.11173 0.00000 0.11175 2.42454 D242 -0.62210 -0.09335 -0.19934 0.00000 -0.19931 -0.82142 D243 0.19955 0.03308 0.02911 0.00000 0.02910 0.22865 D244 -2.73534 -0.12032 -0.28195 0.00000 -0.28196 -3.01730 D245 -1.91975 0.04181 0.07800 0.00000 0.07799 -1.84176 D246 1.42855 -0.11160 -0.23306 0.00000 -0.23308 1.19547 D247 3.08477 -0.08753 -0.02294 0.00000 -0.02288 3.06190 D248 -1.08022 -0.08788 -0.02204 0.00000 -0.02197 -1.10219 D249 0.99867 -0.08864 -0.01731 0.00000 -0.01725 0.98142 D250 -0.99160 0.09940 0.02334 0.00000 0.02328 -0.96832 D251 1.12660 0.09905 0.02424 0.00000 0.02418 1.15078 D252 -3.07770 0.09829 0.02897 0.00000 0.02891 -3.04879 D253 1.00916 -0.01065 -0.00087 0.00000 -0.00088 1.00828 D254 3.12735 -0.01100 0.00003 0.00000 0.00003 3.12738 D255 -1.07695 -0.01176 0.00476 0.00000 0.00476 -1.07219 D256 2.92527 0.26829 0.33920 0.00000 0.33932 -3.01860 D257 -0.00761 0.10898 0.02625 0.00000 0.02613 0.01852 D258 2.46175 0.01521 0.01602 0.00000 0.01602 2.47777 D259 -1.70719 0.02849 0.00566 0.00000 0.00565 -1.70154 D260 0.41545 0.02360 0.01353 0.00000 0.01354 0.42898 D261 -0.23816 0.01300 0.01461 0.00000 0.01462 -0.22354 D262 2.91979 0.01219 -0.04659 0.00000 -0.04659 2.87319 D263 -2.36723 -0.01219 0.00399 0.00000 0.00399 -2.36324 D264 0.79071 -0.01300 -0.05721 0.00000 -0.05723 0.73349 D265 1.78556 0.00153 0.02272 0.00000 0.02273 1.80829 D266 -1.33968 0.00072 -0.03848 0.00000 -0.03848 -1.37816 D267 -1.01358 0.01022 -0.00082 0.00000 -0.00083 -1.01441 D268 1.08682 0.00901 0.00415 0.00000 0.00414 1.09096 D269 -3.11479 -0.00664 0.00185 0.00000 0.00185 -3.11294 D270 1.02254 0.01204 0.01283 0.00000 0.01283 1.03537 D271 3.12294 0.01083 0.01780 0.00000 0.01780 3.14074 D272 -1.07867 -0.00482 0.01550 0.00000 0.01550 -1.06316 D273 -3.12404 0.00765 -0.00951 0.00000 -0.00951 -3.13355 D274 -1.02364 0.00645 -0.00454 0.00000 -0.00454 -1.02819 D275 1.05794 -0.00920 -0.00684 0.00000 -0.00684 1.05110 D276 -3.09958 -0.00079 0.05627 0.00000 0.05625 -3.04332 D277 0.05831 -0.00161 -0.00517 0.00000 -0.00515 0.05316 D278 0.63968 -0.00033 0.00563 0.00000 0.00563 0.64531 D279 2.69949 -0.00051 0.00751 0.00000 0.00751 2.70700 D280 -1.44434 -0.00070 0.00840 0.00000 0.00840 -1.43594 D281 -3.12391 0.00030 -0.00276 0.00000 -0.00276 -3.12667 D282 -1.03393 0.00029 -0.00217 0.00000 -0.00217 -1.03609 D283 1.07564 0.00017 -0.00159 0.00000 -0.00159 1.07405 D284 -1.10451 0.00003 -0.00048 0.00000 -0.00048 -1.10499 D285 0.98547 0.00003 0.00011 0.00000 0.00011 0.98558 D286 3.09504 -0.00009 0.00069 0.00000 0.00069 3.09573 D287 1.06392 -0.00010 0.00039 0.00000 0.00039 1.06431 D288 -3.12928 -0.00010 0.00098 0.00000 0.00098 -3.12830 D289 -1.01972 -0.00022 0.00156 0.00000 0.00156 -1.01816 D290 -1.09192 0.00019 -0.00335 0.00000 -0.00335 -1.09526 D291 1.02121 0.00025 -0.00289 0.00000 -0.00289 1.01832 D292 3.10896 0.00019 -0.00230 0.00000 -0.00230 3.10665 D293 3.13923 -0.00008 -0.00131 0.00000 -0.00131 3.13792 D294 -1.03082 -0.00001 -0.00085 0.00000 -0.00085 -1.03168 D295 1.05692 -0.00007 -0.00027 0.00000 -0.00027 1.05665 D296 0.96624 0.00010 -0.00274 0.00000 -0.00274 0.96350 D297 3.07937 0.00017 -0.00228 0.00000 -0.00228 3.07709 D298 -1.11607 0.00011 -0.00170 0.00000 -0.00170 -1.11777 Item Value Threshold Converged? Maximum Force 0.622555 0.000450 NO RMS Force 0.044054 0.000300 NO Maximum Displacement 2.244158 0.001800 NO RMS Displacement 0.419312 0.001200 NO Predicted change in Energy=-4.341650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 09:02:58 2015, MaxMem= 5426380800 cpu: 6.5 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.73D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.854221 -0.334222 -1.198683 2 7 0 -1.714997 -2.701509 -0.005835 3 8 0 -0.148905 0.840926 1.119147 4 8 0 -2.471356 -0.474113 1.594315 5 6 0 -0.559093 2.005758 0.621862 6 6 0 -0.291307 3.189667 1.357497 7 6 0 -0.712793 4.413894 0.858421 8 1 0 -0.504919 5.311791 1.438589 9 6 0 -1.388250 4.535433 -0.362632 10 6 0 -1.631979 3.371378 -1.076403 11 1 0 -2.151129 3.431069 -2.032531 12 6 0 -1.236118 2.114734 -0.606164 13 6 0 0.429863 3.082930 2.674156 14 1 0 1.438536 2.679397 2.538072 15 1 0 -0.096587 2.403558 3.354149 16 6 0 -1.406265 -1.405606 -2.082827 17 6 0 -1.265170 -2.774169 -1.416820 18 1 0 0.513427 4.062803 3.154306 19 6 0 -1.807818 5.888073 -0.882510 20 1 0 -2.443774 6.415534 -0.162071 21 1 0 -2.367283 5.798134 -1.819097 22 1 0 -0.938469 6.528753 -1.074621 23 6 0 -1.634949 0.918215 -1.434075 24 1 0 -1.556302 1.169479 -2.500966 25 1 0 -2.683229 0.676809 -1.237176 26 6 0 0.565869 -0.131277 -1.636031 27 1 0 1.222451 -0.687598 -0.968773 28 1 0 0.811731 0.918864 -1.525062 29 6 0 0.686144 -0.631049 -3.086329 30 1 0 1.501332 -1.354716 -3.167132 31 1 0 0.914657 0.191091 -3.769125 32 6 0 -0.672398 -1.273466 -3.424355 33 1 0 -0.566491 -2.243351 -3.917717 34 1 0 -1.246650 -0.632480 -4.099032 35 1 0 -2.473995 -1.207935 -2.197704 36 1 0 -1.919590 -3.470247 -1.966072 37 6 0 0.141803 -3.384437 -1.339064 38 1 0 0.390758 -3.904979 -2.267249 39 1 0 0.904118 -2.623530 -1.176548 40 6 0 0.103384 -4.315898 -0.115760 41 1 0 0.087828 -5.368567 -0.411437 42 1 0 0.978701 -4.147585 0.512102 43 6 0 -1.190785 -3.951357 0.618332 44 1 0 -1.054902 -3.784536 1.686626 45 1 0 -1.941165 -4.741787 0.476546 46 6 0 -3.195626 -2.717453 0.155439 47 1 0 -3.613841 -3.484882 -0.512381 48 1 0 -3.369159 -3.051297 1.184571 49 6 0 -3.920997 -1.413063 -0.021200 50 6 0 -4.982421 -1.266654 -0.912886 51 1 0 -5.241838 -2.095561 -1.570398 52 6 0 -5.721465 -0.085650 -0.963422 53 6 0 -5.378643 0.937242 -0.072168 54 1 0 -5.955938 1.860564 -0.084697 55 6 0 -4.320084 0.832324 0.828280 56 6 0 -3.561715 -0.353261 0.825519 57 6 0 -6.888497 0.066879 -1.908294 58 1 0 -6.763233 -0.553364 -2.801766 59 1 0 -7.006518 1.106182 -2.231870 60 1 0 -7.828896 -0.234130 -1.430005 61 6 0 -3.959119 1.951720 1.766090 62 1 0 -3.871209 1.585177 2.794370 63 1 0 -4.716976 2.740679 1.741416 64 1 0 -2.992406 2.394684 1.502980 65 8 0 0.328775 -1.832681 1.579007 66 6 0 1.448009 -2.040969 2.401498 67 6 0 2.557701 -0.965797 2.297537 68 8 0 3.132795 -0.557712 3.281412 69 8 0 2.935523 -0.600729 1.066731 70 6 0 4.073149 0.279910 0.996778 71 6 0 4.859724 -0.189291 -0.224776 72 8 0 4.668403 -1.228710 -0.801974 73 8 0 5.744334 0.735500 -0.591069 74 6 0 6.502363 0.519908 -1.813568 75 1 0 5.829288 0.042792 -2.531586 76 6 0 6.910439 1.898251 -2.298614 77 1 0 7.475507 1.804014 -3.231074 78 1 0 6.033324 2.524386 -2.485856 79 1 0 7.546846 2.394292 -1.558080 80 6 0 7.680668 -0.392208 -1.518134 81 1 0 8.363034 0.079054 -0.802047 82 1 0 7.349463 -1.350664 -1.110557 83 1 0 8.236672 -0.588698 -2.440522 84 13 0 -0.876800 -0.790698 0.833699 85 6 0 0.986407 -2.243403 3.836872 86 1 0 1.831187 -2.488447 4.489464 87 1 0 0.491935 -1.343415 4.206702 88 1 0 0.275622 -3.075832 3.859896 89 6 0 3.697573 1.741277 0.852192 90 1 0 3.093350 1.897354 -0.036856 91 1 0 3.139860 2.054545 1.727790 92 1 0 4.601688 2.352522 0.775473 93 1 0 1.961317 -2.938885 2.023730 94 1 0 4.672605 0.142796 1.899564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1036211 0.0552640 0.0479941 Leave Link 202 at Sun May 3 09:02:59 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6625.6553966582 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1095192214 Hartrees. Nuclear repulsion after empirical dispersion term = 6625.5458774369 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5506 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.41D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 373 GePol: Fraction of low-weight points (<1% of avg) = 6.77% GePol: Cavity surface area = 704.143 Ang**2 GePol: Cavity volume = 869.915 Ang**3 Leave Link 301 at Sun May 3 09:02:59 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6101 NPtTot= 779432 NUsed= 823374 NTot= 823406 NSgBfM= 781 789 789 789 789 NAtAll= 94 94. Leave Link 302 at Sun May 3 09:03:01 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 09:03:01 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.24566090541 Leave Link 401 at Sun May 3 09:03:19 2015, MaxMem= 5426380800 cpu: 210.1 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822515 words used for storage of precomputed grid. IEnd= 3081431 IEndB= 3081431 NGot= 5426380800 MDV= 5424058192 LenX= 5424058192 LenY= 5423316010 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2240.63117915404 DIIS: error= 1.20D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2240.63117915404 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 6.02D-01 BMatP= 6.02D-01 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.54D-03 MaxDP=7.32D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 2.48D-03 CP: 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.06020623871 Delta-E= -0.429027084661 Rises=F Damp=F DIIS: error= 7.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.06020623871 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 7.05D-02 EMaxC= 1.00D-01 BMatC= 2.61D+00 BMatP= 6.02D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.90D-03 MaxDP=4.94D-01 DE=-4.29D-01 OVMax= 9.60D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.23D-03 CP: 1.01D+00 3.48D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.24368383896 Delta-E= -0.183477600258 Rises=F Damp=F DIIS: error= 1.78D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.24368383896 IErMin= 1 ErrMin= 1.20D-02 ErrMax= 1.78D-02 EMaxC= 1.00D-01 BMatC= 5.69D-01 BMatP= 6.02D-01 IDIUse=3 WtCom= 8.22D-01 WtEn= 1.78D-01 Coeff-Com: 0.265D+00 0.205D+00 0.530D+00 Coeff-En: 0.000D+00 0.369D+00 0.631D+00 Coeff: 0.218D+00 0.234D+00 0.548D+00 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.82D-03 MaxDP=6.22D-01 DE=-1.83D-01 OVMax= 9.95D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 9.24D-04 CP: 9.79D-01 2.83D-01 3.17D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.53236760677 Delta-E= -0.288683767811 Rises=F Damp=F DIIS: error= 7.51D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.53236760677 IErMin= 4 ErrMin= 7.51D-03 ErrMax= 7.51D-03 EMaxC= 1.00D-01 BMatC= 9.95D-02 BMatP= 5.69D-01 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.51D-02 Coeff-Com: -0.294D-02 0.405D-01 0.303D+00 0.659D+00 Coeff-En: 0.000D+00 0.000D+00 0.139D+00 0.861D+00 Coeff: -0.272D-02 0.374D-01 0.291D+00 0.674D+00 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=6.19D-04 MaxDP=7.92D-02 DE=-2.89D-01 OVMax= 4.30D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-04 CP: 9.80D-01 2.48D-01 5.46D-01 7.52D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60338910903 Delta-E= -0.071021502252 Rises=F Damp=F DIIS: error= 2.66D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.60338910903 IErMin= 5 ErrMin= 2.66D-03 ErrMax= 2.66D-03 EMaxC= 1.00D-01 BMatC= 7.71D-03 BMatP= 9.95D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02 Coeff-Com: -0.124D-01 0.277D-02 0.852D-01 0.307D+00 0.617D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.120D-01 0.270D-02 0.829D-01 0.299D+00 0.628D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.42D-02 DE=-7.10D-02 OVMax= 1.17D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 4.35D-05 CP: 9.79D-01 2.40D-01 5.29D-01 8.15D-01 8.23D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60822631754 Delta-E= -0.004837208509 Rises=F Damp=F DIIS: error= 8.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.60822631754 IErMin= 6 ErrMin= 8.44D-04 ErrMax= 8.44D-04 EMaxC= 1.00D-01 BMatC= 4.28D-04 BMatP= 7.71D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03 Coeff-Com: -0.615D-02-0.232D-03 0.256D-01 0.117D+00 0.299D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.610D-02-0.230D-03 0.254D-01 0.116D+00 0.297D+00 0.569D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=7.73D-03 DE=-4.84D-03 OVMax= 3.40D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-05 CP: 9.78D-01 2.36D-01 5.26D-01 8.28D-01 8.47D-01 CP: 9.09D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60851484885 Delta-E= -0.000288531315 Rises=F Damp=F DIIS: error= 2.11D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.60851484885 IErMin= 7 ErrMin= 2.11D-04 ErrMax= 2.11D-04 EMaxC= 1.00D-01 BMatC= 3.50D-05 BMatP= 4.28D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 Coeff-Com: -0.364D-03-0.536D-03-0.413D-02-0.147D-02 0.122D-01 0.212D+00 Coeff-Com: 0.783D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.363D-03-0.535D-03-0.413D-02-0.147D-02 0.122D-01 0.211D+00 Coeff: 0.783D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=3.87D-03 DE=-2.89D-04 OVMax= 8.26D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.70D-06 CP: 9.78D-01 2.33D-01 5.27D-01 8.31D-01 8.74D-01 CP: 1.03D+00 9.76D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854542752 Delta-E= -0.000030578665 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.60854542752 IErMin= 8 ErrMin= 3.99D-05 ErrMax= 3.99D-05 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 3.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-03-0.119D-03-0.446D-02-0.132D-01-0.292D-01 0.195D-01 Coeff-Com: 0.305D+00 0.722D+00 Coeff: 0.397D-03-0.119D-03-0.446D-02-0.132D-01-0.292D-01 0.195D-01 Coeff: 0.305D+00 0.722D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=1.04D-03 DE=-3.06D-05 OVMax= 4.00D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 9.78D-01 2.32D-01 5.27D-01 8.33D-01 8.77D-01 CP: 1.08D+00 1.09D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854949338 Delta-E= -0.000004065869 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.60854949338 IErMin= 9 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 3.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.149D-04-0.106D-02-0.385D-02-0.983D-02-0.872D-02 Coeff-Com: 0.286D-01 0.220D+00 0.775D+00 Coeff: 0.154D-03-0.149D-04-0.106D-02-0.385D-02-0.983D-02-0.872D-02 Coeff: 0.286D-01 0.220D+00 0.775D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=2.48D-04 DE=-4.07D-06 OVMax= 1.87D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.49D-07 CP: 9.78D-01 2.32D-01 5.27D-01 8.33D-01 8.78D-01 CP: 1.09D+00 1.12D+00 1.13D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854986629 Delta-E= -0.000000372907 Rises=F Damp=F DIIS: error= 6.53D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.60854986629 IErMin=10 ErrMin= 6.53D-06 ErrMax= 6.53D-06 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.767D-05 0.192D-04 0.399D-03 0.827D-03 0.916D-03-0.783D-02 Coeff-Com: -0.517D-01-0.423D-01 0.366D+00 0.734D+00 Coeff: -0.767D-05 0.192D-04 0.399D-03 0.827D-03 0.916D-03-0.783D-02 Coeff: -0.517D-01-0.423D-01 0.366D+00 0.734D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=9.78D-05 DE=-3.73D-07 OVMax= 9.55D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.74D-07 CP: 9.78D-01 2.32D-01 5.27D-01 8.33D-01 8.78D-01 CP: 1.09D+00 1.13D+00 1.17D+00 1.22D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854997328 Delta-E= -0.000000106984 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.60854997328 IErMin=11 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 7.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-04 0.497D-05 0.175D-03 0.562D-03 0.107D-02-0.283D-03 Coeff-Com: -0.135D-01-0.296D-01 0.754D-03 0.147D+00 0.894D+00 Coeff: -0.155D-04 0.497D-05 0.175D-03 0.562D-03 0.107D-02-0.283D-03 Coeff: -0.135D-01-0.296D-01 0.754D-03 0.147D+00 0.894D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=6.18D-05 DE=-1.07D-07 OVMax= 4.40D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 9.78D-01 2.32D-01 5.27D-01 8.33D-01 8.78D-01 CP: 1.09D+00 1.13D+00 1.18D+00 1.27D+00 1.24D+00 CP: 1.27D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854998476 Delta-E= -0.000000011481 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.60854998476 IErMin=12 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 9.71D-10 BMatP= 4.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-05-0.162D-05-0.135D-04 0.489D-04 0.195D-03 0.147D-02 Coeff-Com: 0.513D-02-0.239D-02-0.698D-01-0.860D-01 0.318D+00 0.834D+00 Coeff: -0.464D-05-0.162D-05-0.135D-04 0.489D-04 0.195D-03 0.147D-02 Coeff: 0.513D-02-0.239D-02-0.698D-01-0.860D-01 0.318D+00 0.834D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.67D-05 DE=-1.15D-08 OVMax= 2.55D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 9.78D-01 2.32D-01 5.27D-01 8.33D-01 8.78D-01 CP: 1.09D+00 1.13D+00 1.18D+00 1.28D+00 1.32D+00 CP: 1.50D+00 1.24D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854998726 Delta-E= -0.000000002507 Rises=F Damp=F DIIS: error= 5.24D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2241.60854998726 IErMin=13 ErrMin= 5.24D-07 ErrMax= 5.24D-07 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 9.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-06-0.119D-05-0.240D-04-0.409D-04-0.262D-04 0.663D-03 Coeff-Com: 0.371D-02 0.218D-02-0.303D-01-0.528D-01 0.362D-01 0.371D+00 Coeff-Com: 0.669D+00 Coeff: -0.493D-06-0.119D-05-0.240D-04-0.409D-04-0.262D-04 0.663D-03 Coeff: 0.371D-02 0.218D-02-0.303D-01-0.528D-01 0.362D-01 0.371D+00 Coeff: 0.669D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.17D-08 MaxDP=5.36D-06 DE=-2.51D-09 OVMax= 8.24D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 9.78D-01 2.32D-01 5.27D-01 8.33D-01 8.78D-01 CP: 1.09D+00 1.13D+00 1.18D+00 1.28D+00 1.33D+00 CP: 1.57D+00 1.38D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854998766 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2241.60854998766 IErMin=14 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 4.06D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-05-0.566D-07-0.659D-05-0.356D-04-0.700D-04-0.153D-03 Coeff-Com: 0.115D-03 0.169D-02 0.753D-02 0.282D-02-0.789D-01-0.915D-01 Coeff-Com: 0.263D+00 0.896D+00 Coeff: 0.125D-05-0.566D-07-0.659D-05-0.356D-04-0.700D-04-0.153D-03 Coeff: 0.115D-03 0.169D-02 0.753D-02 0.282D-02-0.789D-01-0.915D-01 Coeff: 0.263D+00 0.896D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=3.73D-06 DE=-3.98D-10 OVMax= 6.90D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.55D-09 CP: 9.78D-01 2.32D-01 5.27D-01 8.33D-01 8.78D-01 CP: 1.09D+00 1.13D+00 1.18D+00 1.28D+00 1.35D+00 CP: 1.61D+00 1.52D+00 1.40D+00 1.29D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854998785 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2241.60854998785 IErMin=15 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 6.26D-12 BMatP= 4.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-06 0.153D-06 0.414D-06-0.937D-05-0.255D-04-0.154D-03 Coeff-Com: -0.436D-03 0.365D-03 0.699D-02 0.825D-02-0.354D-01-0.862D-01 Coeff-Com: 0.496D-02 0.349D+00 0.753D+00 Coeff: 0.584D-06 0.153D-06 0.414D-06-0.937D-05-0.255D-04-0.154D-03 Coeff: -0.436D-03 0.365D-03 0.699D-02 0.825D-02-0.354D-01-0.862D-01 Coeff: 0.496D-02 0.349D+00 0.753D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=1.08D-06 DE=-1.91D-10 OVMax= 2.27D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.76D-09 CP: 9.78D-01 2.32D-01 5.27D-01 8.33D-01 8.78D-01 CP: 1.09D+00 1.13D+00 1.18D+00 1.28D+00 1.35D+00 CP: 1.62D+00 1.55D+00 1.50D+00 1.40D+00 1.23D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60854998792 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2241.60854998792 IErMin=16 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 6.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-09 0.498D-07 0.145D-05 0.365D-05 0.462D-05-0.348D-04 Coeff-Com: -0.190D-03-0.204D-03 0.126D-02 0.272D-02 0.967D-03-0.160D-01 Coeff-Com: -0.495D-01-0.366D-01 0.294D+00 0.803D+00 Coeff: -0.575D-09 0.498D-07 0.145D-05 0.365D-05 0.462D-05-0.348D-04 Coeff: -0.190D-03-0.204D-03 0.126D-02 0.272D-02 0.967D-03-0.160D-01 Coeff: -0.495D-01-0.366D-01 0.294D+00 0.803D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.26D-09 MaxDP=5.17D-07 DE=-7.09D-11 OVMax= 9.26D-07 Error on total polarization charges = 0.00929 SCF Done: E(RwB97XD) = -2241.60854999 A.U. after 16 cycles Convg = 0.5258D-08 -V/T = 2.0049 KE= 2.230568915734D+03 PE=-1.849285703359D+04 EE= 7.395133690434D+03 Leave Link 502 at Sun May 3 09:15:50 2015, MaxMem= 5426380800 cpu: 8941.2 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 221 Leave Link 701 at Sun May 3 09:16:09 2015, MaxMem= 5426380800 cpu: 225.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 09:16:09 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 09:19:11 2015, MaxMem= 5426380800 cpu: 2180.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 2.20291791D-01-1.00415401D+00-3.79737997D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000256563 -0.000517903 -0.000955118 2 7 0.000559988 -0.001273052 0.000859690 3 8 -0.001591036 0.001894620 0.000846374 4 8 0.001940057 -0.000066072 0.000218030 5 6 -0.002079211 -0.000437676 -0.002187706 6 6 0.000099310 -0.001916294 0.001315151 7 6 -0.000224333 -0.000252077 -0.000010315 8 1 0.000027628 0.000225100 -0.000062318 9 6 -0.000332728 0.000313146 -0.000061474 10 6 -0.000258912 -0.000445607 0.000322786 11 1 0.000029519 -0.000054358 -0.000001315 12 6 -0.002484327 -0.001628717 -0.000072125 13 6 0.001872551 0.000732485 0.000433512 14 1 0.001197055 -0.000467239 -0.001293841 15 1 -0.000536001 -0.000321177 0.000121749 16 6 0.000830785 -0.000067748 -0.000979240 17 6 0.000386722 0.000280704 -0.000491929 18 1 -0.000144304 -0.000157417 -0.000035862 19 6 0.000167535 0.000187934 -0.000174378 20 1 0.000061891 -0.000000606 -0.000010379 21 1 -0.000026121 -0.000047794 -0.000033792 22 1 0.000117704 0.000051402 0.000019223 23 6 0.001877304 -0.000008100 0.001262883 24 1 -0.000027979 0.000549766 -0.000333322 25 1 0.000128565 0.000047959 0.001178735 26 6 -0.000947324 -0.003324812 0.000096706 27 1 -0.002086907 0.000409789 -0.001824284 28 1 -0.002068369 0.003826838 -0.001365876 29 6 0.000075161 0.000484614 0.000621096 30 1 0.000006593 -0.000058456 -0.000022428 31 1 0.000277068 -0.000254299 0.000199174 32 6 0.000614511 0.000097090 0.000134108 33 1 0.000176215 -0.000027683 0.000014000 34 1 0.000134666 -0.000021694 -0.000123761 35 1 -0.000024475 -0.000173462 0.000219522 36 1 -0.000187993 -0.000262249 0.000173410 37 6 -0.000478196 -0.000221597 0.000125686 38 1 0.000061671 0.000025506 -0.000053521 39 1 0.000047531 0.000743567 0.000359021 40 6 0.000965815 0.000605132 0.000467606 41 1 -0.000533949 -0.000123290 -0.000374102 42 1 0.000579158 -0.001086080 -0.000077551 43 6 0.000850154 0.000405057 -0.000145822 44 1 0.000135744 -0.000122233 0.000330343 45 1 -0.000012046 -0.000060597 0.000205456 46 6 0.000319201 -0.000177769 -0.000312620 47 1 0.000129236 0.000143745 0.000120110 48 1 -0.000061462 0.000056857 0.000000955 49 6 -0.000299244 -0.000139775 -0.000278928 50 6 -0.000108576 -0.000166883 -0.000065158 51 1 0.000044343 0.000079014 0.000091019 52 6 -0.000114511 -0.000049006 -0.000067114 53 6 0.000115985 0.000070766 -0.000087239 54 1 0.000020977 0.000055039 0.000065382 55 6 0.000240616 -0.000043803 -0.000125188 56 6 -0.000144414 -0.000581141 -0.000505469 57 6 0.000028095 -0.000103940 0.000004817 58 1 -0.000048450 0.000035738 -0.000002064 59 1 -0.000011504 -0.000006328 0.000028691 60 1 0.000025016 0.000062745 0.000005073 61 6 0.000137395 0.000336520 -0.000086365 62 1 -0.000082762 -0.000105365 -0.000025411 63 1 0.000034554 -0.000064171 0.000075668 64 1 0.000521160 0.000038405 -0.000305393 65 8 -0.012864974 0.001734219 0.001244070 66 6 0.015573122 0.017778139 0.018345934 67 6 -0.002573917 0.000816391 -0.013494308 68 8 0.001799046 0.000745091 -0.002292749 69 8 0.002765079 0.003719005 -0.002059448 70 6 0.000807839 -0.006432583 0.009149584 71 6 0.002578405 0.001212413 0.000918468 72 8 -0.001708358 -0.001427023 0.002069423 73 8 -0.000482947 -0.002154682 0.002578385 74 6 -0.000016538 -0.001734237 -0.002545766 75 1 0.000230956 0.000010252 -0.000092118 76 6 -0.000456423 -0.000152490 -0.000073918 77 1 0.000100880 0.000101693 0.000079937 78 1 0.000079111 -0.000212309 -0.000110572 79 1 0.000231041 0.000028571 0.000144987 80 6 -0.002649048 -0.001073970 0.000622019 81 1 0.000474887 0.000339600 -0.000070542 82 1 0.000756612 0.000339605 0.000187340 83 1 0.000108766 0.000275453 0.000171634 84 13 -0.007487955 -0.007621605 -0.004273757 85 6 -0.006762624 -0.005400404 0.000507053 86 1 0.001331732 0.001241896 -0.001098755 87 1 -0.000193640 0.001402313 -0.000668211 88 1 -0.000191563 0.001252094 0.000725277 89 6 0.000985751 0.000519546 -0.004307928 90 1 0.003872913 0.002706915 0.002875255 91 1 0.002346377 0.002191439 -0.003639927 92 1 0.001982670 -0.001577837 -0.000794292 93 1 0.000708846 -0.004129307 -0.002610405 94 1 -0.001524951 -0.001421259 0.001148762 ------------------------------------------------------------------- Cartesian Forces: Max 0.018345934 RMS 0.002594193 Leave Link 716 at Sun May 3 09:19:11 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034124503 RMS 0.002930149 Search for a local minimum. Step number 4 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29301D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00307 0.00347 0.00431 0.00457 Eigenvalues --- 0.00473 0.00517 0.00538 0.00545 0.00643 Eigenvalues --- 0.00652 0.00706 0.00710 0.00725 0.00867 Eigenvalues --- 0.00924 0.00966 0.00984 0.01059 0.01300 Eigenvalues --- 0.01433 0.01466 0.01503 0.01527 0.01556 Eigenvalues --- 0.01569 0.01630 0.01684 0.01772 0.01996 Eigenvalues --- 0.02038 0.02092 0.02109 0.02130 0.02145 Eigenvalues --- 0.02148 0.02163 0.02168 0.02176 0.02193 Eigenvalues --- 0.02304 0.02408 0.02570 0.02603 0.02805 Eigenvalues --- 0.03198 0.03446 0.03466 0.03762 0.03946 Eigenvalues --- 0.04023 0.04056 0.04150 0.04165 0.04179 Eigenvalues --- 0.04274 0.04563 0.04701 0.04885 0.04917 Eigenvalues --- 0.04991 0.05004 0.05061 0.05089 0.05155 Eigenvalues --- 0.05309 0.05450 0.05457 0.05516 0.05578 Eigenvalues --- 0.05609 0.05649 0.05656 0.05664 0.05688 Eigenvalues --- 0.05712 0.05732 0.05757 0.05794 0.05842 Eigenvalues --- 0.05851 0.05914 0.05991 0.06372 0.06835 Eigenvalues --- 0.07034 0.07062 0.07069 0.07081 0.07114 Eigenvalues --- 0.07122 0.07128 0.07168 0.07169 0.07180 Eigenvalues --- 0.07184 0.07242 0.07263 0.07472 0.07545 Eigenvalues --- 0.07629 0.07682 0.08111 0.08165 0.08193 Eigenvalues --- 0.08649 0.08810 0.09281 0.09500 0.09583 Eigenvalues --- 0.09837 0.09985 0.10512 0.10842 0.11080 Eigenvalues --- 0.11365 0.11649 0.12231 0.13229 0.13586 Eigenvalues --- 0.15504 0.15905 0.15981 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16067 0.16723 Eigenvalues --- 0.16991 0.17176 0.18793 0.18891 0.19269 Eigenvalues --- 0.19371 0.20146 0.20360 0.20739 0.22462 Eigenvalues --- 0.23438 0.23465 0.23506 0.23534 0.23901 Eigenvalues --- 0.24158 0.24393 0.24866 0.24919 0.24949 Eigenvalues --- 0.24975 0.24988 0.24991 0.24994 0.24995 Eigenvalues --- 0.25000 0.25000 0.25008 0.25127 0.25756 Eigenvalues --- 0.27103 0.27205 0.27375 0.28283 0.28664 Eigenvalues --- 0.28806 0.29015 0.29419 0.29942 0.30143 Eigenvalues --- 0.30346 0.30465 0.30481 0.30538 0.30638 Eigenvalues --- 0.30709 0.31236 0.31419 0.31493 0.31699 Eigenvalues --- 0.31935 0.31959 0.31993 0.32145 0.33307 Eigenvalues --- 0.33460 0.33677 0.33692 0.33787 0.33803 Eigenvalues --- 0.34001 0.34027 0.34105 0.34115 0.34156 Eigenvalues --- 0.34157 0.34168 0.34184 0.34208 0.34222 Eigenvalues --- 0.34234 0.34253 0.34259 0.34270 0.34277 Eigenvalues --- 0.34285 0.34306 0.34313 0.34315 0.34325 Eigenvalues --- 0.34374 0.34395 0.34396 0.34405 0.34408 Eigenvalues --- 0.34438 0.34448 0.34464 0.34475 0.34476 Eigenvalues --- 0.34489 0.34584 0.34589 0.34698 0.34780 Eigenvalues --- 0.34791 0.34836 0.34855 0.34873 0.34887 Eigenvalues --- 0.34909 0.34921 0.34929 0.37611 0.38901 Eigenvalues --- 0.39196 0.40368 0.40940 0.41892 0.43027 Eigenvalues --- 0.44032 0.44108 0.45018 0.45400 0.46383 Eigenvalues --- 0.46657 0.46744 0.47125 0.47387 0.54021 Eigenvalues --- 0.57032 0.57918 0.59145 0.61076 0.99728 Eigenvalues --- 1.03093 RFO step: Lambda=-2.25445601D-02 EMin= 2.77214443D-03 Quartic linear search produced a step of -0.46250. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.20387713 RMS(Int)= 0.00360378 Iteration 2 RMS(Cart)= 0.03643315 RMS(Int)= 0.00011675 Iteration 3 RMS(Cart)= 0.00043296 RMS(Int)= 0.00006876 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82470 -0.00013 0.00001 0.00082 0.00083 2.82553 R2 2.82421 -0.00041 0.00009 0.00191 0.00200 2.82621 R3 2.83403 0.00256 0.00001 0.00393 0.00394 2.83798 R4 3.93656 -0.00140 0.00042 -0.00464 -0.00420 3.93236 R5 2.80196 0.00038 -0.00008 -0.00016 -0.00025 2.80171 R6 2.81975 -0.00054 0.00004 -0.00118 -0.00114 2.81861 R7 2.81469 -0.00004 -0.00001 -0.00020 -0.00022 2.81447 R8 4.25024 0.00221 -0.00019 0.01339 0.01319 4.26343 R9 2.51581 -0.00387 -0.00018 -0.00594 -0.00613 2.50967 R10 3.41905 -0.00091 -0.00010 -0.00662 -0.00671 3.41234 R11 2.53148 0.00006 -0.00001 0.00022 0.00020 2.53168 R12 3.39171 0.00251 -0.00014 0.00752 0.00739 3.39910 R13 2.68215 -0.00280 -0.00009 -0.00606 -0.00614 2.67601 R14 2.65793 0.00002 0.00001 -0.00169 -0.00169 2.65624 R15 2.62220 0.00000 0.00001 -0.00034 -0.00033 2.62187 R16 2.84407 -0.00056 -0.00010 0.00167 0.00157 2.84563 R17 2.05800 0.00018 -0.00001 0.00034 0.00034 2.05834 R18 2.64696 0.00012 0.00000 0.00133 0.00133 2.64828 R19 2.62114 0.00057 0.00001 0.00196 0.00196 2.62310 R20 2.85089 0.00017 -0.00001 0.00041 0.00040 2.85128 R21 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R22 2.64358 -0.00008 0.00001 0.00014 0.00015 2.64373 R23 2.85102 0.00145 0.00011 0.00448 0.00458 2.85560 R24 2.06904 -0.00104 0.00005 0.00226 0.00231 2.07135 R25 2.07103 -0.00018 0.00002 -0.00061 -0.00059 2.07044 R26 2.06809 -0.00006 0.00001 -0.00025 -0.00024 2.06785 R27 2.88852 -0.00044 -0.00004 0.00027 0.00025 2.88878 R28 2.90042 -0.00042 0.00004 -0.00146 -0.00142 2.89900 R29 2.06345 -0.00010 0.00001 -0.00025 -0.00024 2.06321 R30 2.08253 0.00005 0.00000 0.00012 0.00012 2.08265 R31 2.90185 -0.00020 0.00000 -0.00010 -0.00010 2.90175 R32 2.07155 0.00003 0.00000 0.00007 0.00007 2.07162 R33 2.06861 -0.00005 0.00000 -0.00012 -0.00012 2.06849 R34 2.07280 -0.00008 0.00001 -0.00018 -0.00018 2.07263 R35 2.07662 -0.00013 0.00001 -0.00030 -0.00029 2.07632 R36 2.06658 -0.00019 0.00002 -0.00056 -0.00054 2.06604 R37 2.05783 0.00168 -0.00005 0.00313 0.00308 2.06091 R38 2.04890 0.00452 0.00012 0.00536 0.00548 2.05438 R39 2.90772 0.00160 -0.00006 0.00352 0.00347 2.91119 R40 2.06556 0.00004 0.00000 0.00007 0.00007 2.06564 R41 2.06521 -0.00017 0.00001 -0.00032 -0.00031 2.06490 R42 2.91079 0.00140 -0.00001 0.00232 0.00232 2.91311 R43 2.06603 0.00006 -0.00001 0.00016 0.00015 2.06618 R44 2.06648 -0.00002 0.00000 -0.00004 -0.00004 2.06645 R45 2.06532 -0.00006 0.00000 -0.00013 -0.00012 2.06519 R46 2.05843 0.00028 -0.00002 0.00064 0.00062 2.05905 R47 2.90648 0.00032 -0.00005 0.00123 0.00118 2.90766 R48 2.06645 -0.00016 0.00001 -0.00035 -0.00034 2.06610 R49 2.06034 -0.00036 0.00001 -0.00057 -0.00056 2.05978 R50 2.89483 -0.00036 0.00002 -0.00091 -0.00089 2.89394 R51 2.05932 -0.00035 0.00002 -0.00067 -0.00065 2.05867 R52 2.07694 0.00005 0.00000 0.00010 0.00010 2.07704 R53 2.07856 0.00008 0.00000 0.00014 0.00014 2.07869 R54 2.07068 -0.00003 0.00000 -0.00007 -0.00007 2.07061 R55 2.84013 -0.00036 -0.00006 -0.00049 -0.00056 2.83957 R56 2.63423 -0.00013 0.00000 -0.00010 -0.00011 2.63412 R57 2.65182 0.00017 -0.00010 0.00076 0.00065 2.65247 R58 2.05859 0.00003 0.00000 0.00009 0.00009 2.05868 R59 2.63447 -0.00021 0.00001 -0.00041 -0.00040 2.63406 R60 2.64438 -0.00019 0.00001 -0.00038 -0.00037 2.64401 R61 2.85218 0.00001 0.00000 0.00000 0.00000 2.85218 R62 2.05794 0.00005 0.00000 0.00013 0.00012 2.05806 R63 2.63369 0.00006 0.00001 -0.00007 -0.00006 2.63363 R64 2.65958 0.00079 -0.00003 0.00145 0.00141 2.66099 R65 2.84266 0.00007 0.00000 0.00017 0.00016 2.84282 R66 2.06896 -0.00002 0.00000 -0.00005 -0.00005 2.06891 R67 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 R68 2.07330 0.00001 0.00000 0.00003 0.00003 2.07333 R69 2.06961 0.00008 -0.00001 0.00020 0.00019 2.06980 R70 2.06786 -0.00005 0.00000 -0.00007 -0.00007 2.06779 R71 2.07007 -0.00056 0.00004 -0.00141 -0.00137 2.06870 R72 2.65408 -0.02211 -0.00016 -0.02687 -0.02703 2.62705 R73 3.32432 -0.01436 0.00024 -0.03127 -0.03103 3.29329 R74 2.92647 -0.01063 -0.00009 -0.01908 -0.01918 2.90729 R75 2.87484 -0.00063 0.00009 -0.00239 -0.00230 2.87254 R76 2.08080 0.00210 -0.00015 0.00502 0.00487 2.08566 R77 2.28749 0.00079 -0.00001 0.00066 0.00064 2.28813 R78 2.52892 0.00152 -0.00020 0.00332 0.00312 2.53204 R79 2.72187 -0.00995 -0.00028 -0.01066 -0.01093 2.71094 R80 2.88519 0.00507 -0.00040 0.01347 0.01307 2.89826 R81 2.86439 0.00428 0.00018 0.01086 0.01103 2.87542 R82 2.06419 0.00051 -0.00005 0.00129 0.00124 2.06544 R83 2.27565 0.00151 -0.00008 0.00157 0.00149 2.27714 R84 2.51550 -0.00087 0.00004 -0.00126 -0.00122 2.51428 R85 2.74862 -0.00075 0.00006 -0.00163 -0.00157 2.74705 R86 2.06683 0.00011 -0.00001 0.00029 0.00027 2.06710 R87 2.86692 -0.00017 0.00002 -0.00051 -0.00049 2.86643 R88 2.87067 0.00088 -0.00007 0.00224 0.00218 2.87284 R89 2.06807 0.00002 0.00000 0.00005 0.00005 2.06812 R90 2.06701 -0.00011 0.00001 -0.00022 -0.00021 2.06680 R91 2.06963 -0.00026 0.00002 -0.00061 -0.00059 2.06904 R92 2.07052 -0.00025 0.00002 -0.00059 -0.00057 2.06994 R93 2.06530 0.00001 0.00000 -0.00001 -0.00001 2.06529 R94 2.06884 0.00007 -0.00001 0.00021 0.00020 2.06904 R95 2.06973 -0.00104 0.00008 -0.00248 -0.00240 2.06733 R96 2.06253 0.00147 -0.00012 0.00358 0.00347 2.06600 R97 2.06896 -0.00091 0.00006 -0.00203 -0.00197 2.06699 R98 2.05264 0.00532 0.00019 0.00587 0.00607 2.05871 R99 2.04916 0.00471 0.00026 0.00648 0.00674 2.05590 R100 2.06744 -0.00250 0.00015 -0.00564 -0.00549 2.06195 A1 1.89080 -0.00062 -0.00015 0.00298 0.00283 1.89363 A2 1.84857 0.00180 -0.00011 0.00447 0.00437 1.85294 A3 1.99986 -0.00026 -0.00016 -0.00173 -0.00192 1.99794 A4 1.91275 -0.00104 0.00019 -0.00873 -0.00855 1.90420 A5 1.90884 0.00135 -0.00012 0.00482 0.00471 1.91355 A6 1.90121 -0.00129 0.00037 -0.00241 -0.00203 1.89918 A7 1.82392 -0.00030 0.00000 -0.00061 -0.00059 1.82333 A8 1.98678 0.00128 -0.00012 0.00308 0.00296 1.98974 A9 1.85853 -0.00097 0.00004 -0.00342 -0.00339 1.85514 A10 1.87022 -0.00112 0.00012 -0.00589 -0.00576 1.86446 A11 2.00927 0.00144 -0.00024 0.00828 0.00805 2.01731 A12 1.91680 -0.00020 0.00016 -0.00093 -0.00075 1.91605 A13 2.22201 0.00052 -0.00018 0.00266 0.00249 2.22450 A14 2.08958 0.00108 -0.00004 0.00671 0.00667 2.09625 A15 2.06928 -0.00081 -0.00003 -0.00720 -0.00724 2.06204 A16 2.14388 -0.00024 -0.00004 0.00055 0.00051 2.14439 A17 2.06998 0.00105 0.00007 0.00660 0.00667 2.07665 A18 2.08541 0.00022 0.00000 -0.00118 -0.00118 2.08423 A19 2.07679 -0.00083 -0.00005 -0.00689 -0.00695 2.06984 A20 2.12090 0.00060 0.00006 0.00805 0.00810 2.12900 A21 2.06897 0.00028 0.00000 0.00162 0.00162 2.07059 A22 2.13716 -0.00029 -0.00002 -0.00206 -0.00209 2.13507 A23 2.07705 0.00001 0.00003 0.00045 0.00048 2.07753 A24 2.04937 -0.00019 0.00001 0.00120 0.00120 2.05056 A25 2.10868 0.00014 -0.00001 -0.00041 -0.00041 2.10827 A26 2.12499 0.00006 0.00000 -0.00074 -0.00074 2.12425 A27 2.08209 0.00006 -0.00002 0.00027 0.00025 2.08234 A28 2.13078 0.00000 0.00002 0.00004 0.00006 2.13085 A29 2.07031 -0.00005 0.00000 -0.00033 -0.00033 2.06998 A30 2.09358 -0.00077 -0.00007 -0.00460 -0.00467 2.08891 A31 2.14709 0.00115 0.00019 0.00101 0.00119 2.14828 A32 2.04109 -0.00041 -0.00012 0.00348 0.00336 2.04445 A33 1.93783 0.00126 -0.00021 0.00557 0.00535 1.94319 A34 1.93542 0.00006 0.00001 -0.00064 -0.00062 1.93480 A35 1.93576 0.00020 -0.00003 0.00212 0.00208 1.93784 A36 1.86626 -0.00125 0.00023 -0.00821 -0.00797 1.85829 A37 1.89039 -0.00025 0.00003 0.00073 0.00074 1.89114 A38 1.89599 -0.00010 -0.00002 0.00001 -0.00001 1.89598 A39 1.92829 0.00085 0.00000 0.00370 0.00371 1.93200 A40 1.85324 -0.00064 0.00008 -0.00206 -0.00198 1.85125 A41 1.86879 -0.00002 0.00000 0.00070 0.00068 1.86948 A42 1.99740 -0.00009 0.00000 -0.00281 -0.00281 1.99460 A43 1.87358 -0.00024 -0.00004 0.00087 0.00083 1.87441 A44 1.93907 0.00016 -0.00004 -0.00013 -0.00017 1.93890 A45 1.92064 0.00043 -0.00007 0.00229 0.00222 1.92286 A46 1.90189 0.00014 -0.00008 0.00144 0.00136 1.90326 A47 1.82271 0.00010 0.00000 0.00007 0.00006 1.82277 A48 1.86874 0.00024 0.00001 0.00102 0.00101 1.86975 A49 2.05156 -0.00051 0.00005 -0.00242 -0.00236 2.04920 A50 1.89474 -0.00039 0.00008 -0.00220 -0.00211 1.89263 A51 1.94581 -0.00003 0.00001 -0.00019 -0.00018 1.94563 A52 1.94262 -0.00010 0.00001 -0.00056 -0.00054 1.94208 A53 1.94296 0.00018 -0.00003 0.00101 0.00098 1.94394 A54 1.88109 0.00001 0.00000 -0.00012 -0.00012 1.88097 A55 1.86906 -0.00002 0.00000 0.00003 0.00003 1.86909 A56 1.87885 -0.00004 0.00001 -0.00019 -0.00018 1.87867 A57 2.02650 -0.00253 0.00004 -0.00696 -0.00693 2.01957 A58 1.88299 0.00129 0.00024 0.00106 0.00127 1.88426 A59 1.86231 0.00057 -0.00026 0.00478 0.00453 1.86684 A60 1.90977 0.00032 0.00002 -0.00262 -0.00262 1.90715 A61 1.90675 0.00110 0.00003 0.00600 0.00605 1.91280 A62 1.86908 -0.00066 -0.00008 -0.00188 -0.00196 1.86712 A63 1.89981 0.00084 -0.00008 0.00500 0.00493 1.90474 A64 1.89225 0.00052 0.00004 -0.00219 -0.00216 1.89008 A65 1.88066 -0.00234 0.00014 -0.00578 -0.00564 1.87502 A66 1.87064 -0.00111 0.00016 -0.00495 -0.00479 1.86585 A67 1.94387 0.00132 -0.00017 0.00811 0.00795 1.95183 A68 1.97505 0.00082 -0.00009 -0.00008 -0.00019 1.97486 A69 1.92092 -0.00024 0.00002 -0.00024 -0.00022 1.92070 A70 1.94001 -0.00001 -0.00006 0.00092 0.00086 1.94087 A71 1.84769 0.00075 -0.00004 0.00229 0.00225 1.84993 A72 1.87122 0.00013 0.00002 -0.00017 -0.00015 1.87107 A73 1.94489 0.00007 0.00000 0.00084 0.00084 1.94573 A74 1.94020 -0.00071 0.00006 -0.00360 -0.00355 1.93665 A75 1.83984 0.00043 -0.00002 0.00071 0.00069 1.84053 A76 1.94375 -0.00027 0.00000 -0.00054 -0.00055 1.94320 A77 1.91627 -0.00017 0.00003 -0.00108 -0.00104 1.91523 A78 1.96447 0.00027 0.00001 0.00069 0.00070 1.96517 A79 1.93273 -0.00035 -0.00005 0.00040 0.00035 1.93308 A80 1.86758 0.00006 0.00002 -0.00021 -0.00019 1.86739 A81 1.93370 0.00000 0.00002 -0.00082 -0.00081 1.93289 A82 1.95106 -0.00020 0.00005 -0.00175 -0.00170 1.94936 A83 1.83182 -0.00032 0.00003 -0.00144 -0.00142 1.83040 A84 1.87549 -0.00008 0.00002 -0.00017 -0.00015 1.87534 A85 1.97439 -0.00021 0.00001 -0.00077 -0.00076 1.97363 A86 1.89850 0.00083 -0.00012 0.00500 0.00488 1.90338 A87 1.94796 0.00016 -0.00002 0.00121 0.00119 1.94915 A88 1.92248 0.00044 -0.00010 0.00371 0.00361 1.92609 A89 1.83188 -0.00003 -0.00001 -0.00007 -0.00007 1.83181 A90 1.89203 -0.00046 0.00011 -0.00396 -0.00385 1.88818 A91 1.92478 0.00026 -0.00003 0.00117 0.00113 1.92591 A92 1.94502 -0.00033 0.00005 -0.00187 -0.00182 1.94321 A93 1.87096 0.00033 -0.00003 0.00057 0.00053 1.87149 A94 1.90249 0.00017 -0.00003 0.00121 0.00118 1.90368 A95 1.88450 -0.00030 0.00003 -0.00105 -0.00102 1.88348 A96 1.98325 -0.00045 -0.00003 -0.00004 -0.00008 1.98318 A97 1.92179 0.00017 0.00007 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-0.00020 0.00006 -0.00137 -0.00130 1.83584 D173 -0.25249 -0.00022 0.00006 -0.00183 -0.00177 -0.25426 D174 1.86539 -0.00006 0.00003 -0.00092 -0.00089 1.86451 D175 -2.31517 -0.00025 0.00009 -0.00261 -0.00252 -2.31769 D176 -0.21952 -0.00044 0.00009 -0.00292 -0.00284 -0.22235 D177 -0.24478 0.00027 -0.00001 0.00147 0.00147 -0.24332 D178 1.85784 0.00008 0.00004 -0.00021 -0.00017 1.85767 D179 -2.32969 -0.00010 0.00005 -0.00053 -0.00048 -2.33018 D180 -2.32735 -0.00006 0.00005 -0.00124 -0.00119 -2.32854 D181 -0.22472 -0.00025 0.00010 -0.00292 -0.00283 -0.22755 D182 1.87093 -0.00043 0.00010 -0.00324 -0.00314 1.86779 D183 -0.18288 0.00020 -0.00009 0.00188 0.00179 -0.18109 D184 -2.28599 0.00003 -0.00001 -0.00001 -0.00001 -2.28600 D185 1.86289 0.00012 -0.00003 0.00033 0.00030 1.86320 D186 -2.28323 -0.00010 -0.00004 -0.00014 -0.00017 -2.28341 D187 1.89685 -0.00027 0.00004 -0.00202 -0.00198 1.89487 D188 -0.23745 -0.00018 0.00002 -0.00168 -0.00167 -0.23912 D189 1.89772 0.00053 -0.00019 0.00530 0.00511 1.90283 D190 -0.20538 0.00036 -0.00011 0.00341 0.00330 -0.20208 D191 -2.33968 0.00045 -0.00013 0.00375 0.00362 -2.33607 D192 2.19956 0.00033 -0.00014 0.00431 0.00418 2.20374 D193 -1.02690 0.00017 0.00001 0.00050 0.00053 -1.02637 D194 0.01402 -0.00004 -0.00001 0.00144 0.00144 0.01546 D195 3.07074 -0.00020 0.00014 -0.00237 -0.00221 3.06853 D196 -2.02336 0.00018 -0.00008 0.00313 0.00304 -2.02032 D197 1.03337 0.00002 0.00007 -0.00068 -0.00061 1.03276 D198 -0.09793 -0.00028 0.00018 -0.00548 -0.00529 -0.10322 D199 3.03104 -0.00035 0.00023 -0.00699 -0.00675 3.02429 D200 3.13072 -0.00013 0.00004 -0.00164 -0.00161 3.12911 D201 -0.02349 -0.00020 0.00008 -0.00315 -0.00307 -0.02656 D202 0.17924 0.00052 -0.00031 0.00788 0.00757 0.18681 D203 -2.99646 0.00064 -0.00038 0.01171 0.01133 -2.98513 D204 -3.04530 0.00032 -0.00016 0.00401 0.00386 -3.04144 D205 0.06219 0.00044 -0.00022 0.00784 0.00761 0.06980 D206 -0.02091 -0.00012 0.00008 -0.00228 -0.00221 -0.02312 D207 -3.12027 -0.00004 0.00001 -0.00034 -0.00033 -3.12061 D208 3.10799 -0.00019 0.00012 -0.00379 -0.00367 3.10432 D209 0.00863 -0.00011 0.00006 -0.00186 -0.00180 0.00683 D210 -3.12290 0.00017 -0.00011 0.00333 0.00322 -3.11968 D211 0.02790 0.00018 -0.00010 0.00310 0.00300 0.03091 D212 -0.02342 0.00009 -0.00004 0.00140 0.00135 -0.02206 D213 3.12738 0.00010 -0.00003 0.00117 0.00113 3.12852 D214 -0.49606 -0.00008 0.00003 -0.00106 -0.00103 -0.49709 D215 -2.60174 -0.00001 0.00001 -0.00046 -0.00045 -2.60220 D216 1.59402 -0.00001 0.00002 -0.00064 -0.00062 1.59339 D217 2.68909 0.00001 -0.00004 0.00094 0.00090 2.68999 D218 0.58341 0.00007 -0.00006 0.00154 0.00148 0.58489 D219 -1.50401 0.00007 -0.00005 0.00136 0.00131 -1.50271 D220 0.00981 0.00007 -0.00004 0.00153 0.00149 0.01130 D221 3.12841 0.00025 -0.00017 0.00490 0.00473 3.13314 D222 -3.12262 0.00008 -0.00003 0.00130 0.00127 -3.12135 D223 -0.00403 0.00026 -0.00016 0.00468 0.00452 0.00049 D224 3.05207 -0.00027 0.00013 -0.00309 -0.00296 3.04911 D225 -0.05480 -0.00037 0.00020 -0.00695 -0.00675 -0.06156 D226 -0.06700 -0.00043 0.00026 -0.00633 -0.00608 -0.07308 D227 3.10931 -0.00052 0.00032 -0.01020 -0.00988 3.09943 D228 2.26049 -0.00006 0.00003 -0.00085 -0.00082 2.25967 D229 0.15538 -0.00002 0.00002 -0.00056 -0.00054 0.15484 D230 -1.94992 -0.00002 0.00002 -0.00048 -0.00046 -1.95038 D231 -0.90451 0.00011 -0.00010 0.00256 0.00246 -0.90205 D232 -3.00962 0.00015 -0.00011 0.00285 0.00274 -3.00688 D233 1.16827 0.00016 -0.00011 0.00293 0.00282 1.17109 D234 -0.69527 -0.00863 -0.00545 -0.04624 -0.05166 -0.74693 D235 1.52380 -0.00514 -0.00227 -0.06723 -0.06964 1.45416 D236 -2.66298 -0.00411 -0.00408 -0.05342 -0.05739 -2.72038 D237 1.88427 -0.00766 0.00161 -0.03564 -0.03393 1.85034 D238 -3.09527 -0.00529 0.00109 -0.01829 -0.01723 -3.11251 D239 0.24754 -0.00520 0.00070 -0.01399 -0.01335 0.23419 D240 -1.60878 -0.00509 0.00053 -0.00812 -0.00759 -1.61637 D241 2.42454 0.00381 0.00446 -0.00281 0.00175 2.42628 D242 -0.82142 0.00479 -0.00799 0.00105 -0.00678 -0.82820 D243 0.22865 -0.00300 0.00117 0.00404 0.00506 0.23372 D244 -3.01730 -0.00203 -0.01128 0.00790 -0.00347 -3.02077 D245 -1.84176 -0.00080 0.00313 0.00498 0.00807 -1.83368 D246 1.19547 0.00017 -0.00932 0.00884 -0.00046 1.19502 D247 3.06190 0.00432 -0.00095 0.01724 0.01635 3.07825 D248 -1.10219 0.00415 -0.00091 0.01571 0.01484 -1.08735 D249 0.98142 0.00339 -0.00072 0.00908 0.00842 0.98984 D250 -0.96832 -0.00301 0.00096 -0.01001 -0.00909 -0.97742 D251 1.15078 -0.00318 0.00100 -0.01154 -0.01060 1.14017 D252 -3.04879 -0.00394 0.00119 -0.01817 -0.01703 -3.06582 D253 1.00828 -0.00055 -0.00003 -0.00471 -0.00475 1.00353 D254 3.12738 -0.00071 0.00000 -0.00624 -0.00625 3.12112 D255 -1.07219 -0.00148 0.00019 -0.01288 -0.01268 -1.08487 D256 -3.01860 0.00164 0.01352 0.03992 0.05352 -2.96508 D257 0.01852 0.00228 0.00110 0.04260 0.04362 0.06214 D258 2.47777 -0.00312 0.00064 0.00961 0.01022 2.48800 D259 -1.70154 0.00554 0.00023 0.04638 0.04655 -1.65498 D260 0.42898 0.00142 0.00054 0.02838 0.02899 0.45797 D261 -0.22354 -0.00325 0.00058 -0.01558 -0.01504 -0.23858 D262 2.87319 0.00017 -0.00186 0.05780 0.05609 2.92929 D263 -2.36324 0.00268 0.00016 -0.00723 -0.00729 -2.37054 D264 0.73349 0.00610 -0.00228 0.06615 0.06384 0.79733 D265 1.80829 -0.00194 0.00090 -0.02613 -0.02525 1.78304 D266 -1.37816 0.00148 -0.00154 0.04725 0.04589 -1.33228 D267 -1.01441 -0.00108 -0.00003 -0.01205 -0.01197 -1.02638 D268 1.09096 -0.00146 0.00017 -0.01328 -0.01297 1.07798 D269 -3.11294 -0.00161 0.00008 -0.01325 -0.01305 -3.12599 D270 1.03537 0.00034 0.00051 -0.00335 -0.00303 1.03235 D271 3.14074 -0.00005 0.00071 -0.00458 -0.00403 3.13671 D272 -1.06316 -0.00020 0.00062 -0.00455 -0.00411 -1.06727 D273 -3.13355 0.00156 -0.00038 0.00721 0.00686 -3.12669 D274 -1.02819 0.00117 -0.00018 0.00598 0.00586 -1.02233 D275 1.05110 0.00102 -0.00027 0.00601 0.00578 1.05688 D276 -3.04332 -0.00411 0.00226 -0.07139 -0.06881 -3.11214 D277 0.05316 -0.00050 -0.00021 0.00294 0.00241 0.05557 D278 0.64531 -0.00011 0.00023 -0.00597 -0.00575 0.63956 D279 2.70700 -0.00033 0.00030 -0.00894 -0.00863 2.69837 D280 -1.43594 -0.00076 0.00034 -0.01001 -0.00968 -1.44562 D281 -3.12667 0.00059 -0.00011 0.00414 0.00403 -3.12263 D282 -1.03609 0.00051 -0.00009 0.00336 0.00328 -1.03282 D283 1.07405 0.00040 -0.00006 0.00240 0.00233 1.07639 D284 -1.10499 -0.00001 -0.00002 0.00066 0.00064 -1.10434 D285 0.98558 -0.00009 0.00000 -0.00012 -0.00011 0.98547 D286 3.09573 -0.00019 0.00003 -0.00108 -0.00105 3.09468 D287 1.06431 -0.00023 0.00002 -0.00050 -0.00049 1.06382 D288 -3.12830 -0.00032 0.00004 -0.00128 -0.00124 -3.12955 D289 -1.01816 -0.00042 0.00006 -0.00225 -0.00218 -1.02034 D290 -1.09526 0.00044 -0.00013 0.00438 0.00425 -1.09101 D291 1.01832 0.00038 -0.00012 0.00374 0.00363 1.02195 D292 3.10665 0.00027 -0.00009 0.00280 0.00271 3.10937 D293 3.13792 -0.00002 -0.00005 0.00152 0.00147 3.13939 D294 -1.03168 -0.00008 -0.00003 0.00088 0.00085 -1.03083 D295 1.05665 -0.00018 -0.00001 -0.00006 -0.00007 1.05658 D296 0.96350 0.00012 -0.00011 0.00367 0.00356 0.96706 D297 3.07709 0.00007 -0.00009 0.00303 0.00294 3.08003 D298 -1.11777 -0.00004 -0.00007 0.00209 0.00202 -1.11575 Item Value Threshold Converged? Maximum Force 0.034125 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 1.033946 0.001800 NO RMS Displacement 0.235116 0.001200 NO Predicted change in Energy=-9.922565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 09:19:11 2015, MaxMem= 5426380800 cpu: 7.4 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.48D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.685801 -0.374460 -1.115187 2 7 0 -1.453202 -2.744639 0.150713 3 8 0 -0.254211 0.972661 1.170405 4 8 0 -2.511017 -0.504013 1.559204 5 6 0 -0.700806 2.073258 0.576279 6 6 0 -0.569811 3.303943 1.264427 7 6 0 -1.023204 4.470809 0.666242 8 1 0 -0.923752 5.409096 1.210428 9 6 0 -1.601431 4.482893 -0.610262 10 6 0 -1.709779 3.269735 -1.276062 11 1 0 -2.151336 3.245402 -2.271889 12 6 0 -1.276551 2.067837 -0.706009 13 6 0 0.043055 3.298848 2.639904 14 1 0 1.079723 2.943790 2.613295 15 1 0 -0.500652 2.620468 3.306679 16 6 0 -1.082275 -1.535298 -1.970117 17 6 0 -0.890388 -2.851521 -1.216738 18 1 0 0.033415 4.301615 3.077817 19 6 0 -2.066549 5.774965 -1.235397 20 1 0 -2.793744 6.290579 -0.597354 21 1 0 -2.539989 5.598496 -2.206406 22 1 0 -1.229930 6.466174 -1.394267 23 6 0 -1.529175 0.801890 -1.491525 24 1 0 -1.374273 1.001601 -2.560805 25 1 0 -2.572462 0.497861 -1.371397 26 6 0 0.747900 -0.078673 -1.450434 27 1 0 1.392219 -0.532145 -0.696382 28 1 0 0.897857 0.996332 -1.389306 29 6 0 1.020553 -0.649331 -2.855161 30 1 0 1.893222 -1.307077 -2.829518 31 1 0 1.237568 0.147831 -3.570299 32 6 0 -0.254127 -1.417968 -3.256124 33 1 0 -0.035581 -2.401969 -3.679742 34 1 0 -0.819755 -0.863805 -4.010276 35 1 0 -2.148874 -1.431133 -2.178802 36 1 0 -1.441448 -3.627168 -1.772893 37 6 0 0.549609 -3.339127 -1.001027 38 1 0 0.909588 -3.883053 -1.877888 39 1 0 1.234061 -2.509256 -0.827614 40 6 0 0.485926 -4.210797 0.265317 41 1 0 0.574953 -5.274431 0.028379 42 1 0 1.292514 -3.945903 0.948925 43 6 0 -0.885173 -3.915157 0.880049 44 1 0 -0.846328 -3.686667 1.944510 45 1 0 -1.559408 -4.769353 0.725694 46 6 0 -2.935391 -2.878847 0.208042 47 1 0 -3.238322 -3.712824 -0.442118 48 1 0 -3.155816 -3.173219 1.240202 49 6 0 -3.755046 -1.655346 -0.090498 50 6 0 -4.758975 -1.653419 -1.057518 51 1 0 -4.894938 -2.534126 -1.684152 52 6 0 -5.597598 -0.552161 -1.221411 53 6 0 -5.416420 0.539028 -0.364611 54 1 0 -6.075751 1.400128 -0.464018 55 6 0 -4.419350 0.579248 0.608277 56 6 0 -3.552978 -0.525444 0.717372 57 6 0 -6.702852 -0.556925 -2.249227 58 1 0 -6.456668 -1.203614 -3.097649 59 1 0 -6.892438 0.449867 -2.635503 60 1 0 -7.643625 -0.923577 -1.819968 61 6 0 -4.239310 1.769869 1.509997 62 1 0 -4.190882 1.459542 2.559290 63 1 0 -5.067665 2.475217 1.393196 64 1 0 -3.305344 2.297626 1.291887 65 8 0 0.390566 -1.572691 1.823356 66 6 0 1.452139 -1.568125 2.720923 67 6 0 2.451843 -0.419331 2.502388 68 8 0 2.946527 0.204833 3.414425 69 8 0 2.812162 -0.284572 1.218902 70 6 0 3.899722 0.597847 0.908213 71 6 0 4.657076 -0.099759 -0.228436 72 8 0 4.500875 -1.249801 -0.552554 73 8 0 5.536814 0.723306 -0.793107 74 6 0 6.317619 0.233070 -1.917022 75 1 0 5.663021 -0.416821 -2.504969 76 6 0 6.705630 1.462302 -2.716568 77 1 0 7.283924 1.159269 -3.594898 78 1 0 5.818114 2.004305 -3.055295 79 1 0 7.321859 2.136499 -2.112828 80 6 0 7.512325 -0.554463 -1.403594 81 1 0 8.173442 0.091253 -0.815543 82 1 0 7.191784 -1.394554 -0.782349 83 1 0 8.083419 -0.952288 -2.248798 84 13 0 -0.839200 -0.718869 0.931286 85 6 0 0.936091 -1.586277 4.150615 86 1 0 1.754164 -1.647404 4.874367 87 1 0 0.349178 -0.685662 4.349832 88 1 0 0.293632 -2.463219 4.271546 89 6 0 3.415804 1.989189 0.527067 90 1 0 2.751223 1.952358 -0.335378 91 1 0 2.882960 2.435259 1.364145 92 1 0 4.272572 2.619774 0.284385 93 1 0 2.063887 -2.463492 2.515487 94 1 0 4.550963 0.663024 1.783568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1030818 0.0568357 0.0500135 Leave Link 202 at Sun May 3 09:19:12 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6669.2185516848 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1110444101 Hartrees. Nuclear repulsion after empirical dispersion term = 6669.1075072747 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5532 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.49D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 460 GePol: Fraction of low-weight points (<1% of avg) = 8.32% GePol: Cavity surface area = 694.461 Ang**2 GePol: Cavity volume = 869.597 Ang**3 Leave Link 301 at Sun May 3 09:19:12 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 781 788 788 788 788 NAtAll= 94 94. Leave Link 302 at Sun May 3 09:19:14 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 09:19:15 2015, MaxMem= 5426380800 cpu: 2.5 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25348543423 Leave Link 401 at Sun May 3 09:19:32 2015, MaxMem= 5426380800 cpu: 212.1 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.27557151932 DIIS: error= 7.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.27557151932 IErMin= 1 ErrMin= 7.52D-03 ErrMax= 7.52D-03 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 2.09D-01 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.52D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.342 Goal= None Shift= 0.000 GapD= 0.342 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=8.36D-04 MaxDP=1.41D-01 OVMax= 5.23D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.90D-04 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.59872426217 Delta-E= -0.323152742851 Rises=F Damp=F DIIS: error= 2.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.59872426217 IErMin= 2 ErrMin= 2.22D-03 ErrMax= 2.22D-03 EMaxC= 1.00D-01 BMatC= 8.46D-03 BMatP= 2.09D-01 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 Coeff-Com: -0.166D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.162D+00 0.116D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=1.35D-02 DE=-3.23D-01 OVMax= 1.71D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61505826503 Delta-E= -0.016334002856 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.61505826503 IErMin= 3 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 8.46D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.846D-01 0.477D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.836D-01 0.472D+00 0.612D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=8.47D-03 DE=-1.63D-02 OVMax= 5.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.25D-05 CP: 1.00D+00 1.18D+00 9.64D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61671704081 Delta-E= -0.001658775776 Rises=F Damp=F DIIS: error= 3.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.61671704081 IErMin= 4 ErrMin= 3.87D-04 ErrMax= 3.87D-04 EMaxC= 1.00D-01 BMatC= 3.07D-04 BMatP= 2.40D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: 0.620D-02-0.790D-01 0.230D+00 0.843D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.618D-02-0.787D-01 0.229D+00 0.843D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.21D-05 MaxDP=2.54D-03 DE=-1.66D-03 OVMax= 2.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.18D+00 1.10D+00 9.48D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61701705263 Delta-E= -0.000300011829 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.61701705263 IErMin= 5 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.552D-02-0.468D-01 0.410D-01 0.260D+00 0.740D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.552D-02-0.467D-01 0.409D-01 0.260D+00 0.741D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=6.90D-04 DE=-3.00D-04 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.70D-06 CP: 1.00D+00 1.18D+00 1.12D+00 9.82D-01 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61703137565 Delta-E= -0.000014323019 Rises=F Damp=F DIIS: error= 9.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.61703137565 IErMin= 6 ErrMin= 9.00D-05 ErrMax= 9.00D-05 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-02-0.123D-01-0.203D-01-0.110D-01 0.394D+00 0.648D+00 Coeff: 0.204D-02-0.123D-01-0.203D-01-0.110D-01 0.394D+00 0.648D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.52D-06 MaxDP=2.25D-04 DE=-1.43D-05 OVMax= 4.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.67D-06 CP: 1.00D+00 1.18D+00 1.12D+00 9.95D-01 1.13D+00 CP: 9.85D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61703614401 Delta-E= -0.000004768357 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.61703614401 IErMin= 7 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 4.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.323D-02-0.118D-01-0.409D-01 0.127D-01 0.197D+00 Coeff-Com: 0.840D+00 Coeff: -0.180D-03 0.323D-02-0.118D-01-0.409D-01 0.127D-01 0.197D+00 Coeff: 0.840D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=7.94D-05 DE=-4.77D-06 OVMax= 2.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.90D-07 CP: 1.00D+00 1.18D+00 1.13D+00 9.98D-01 1.18D+00 CP: 1.05D+00 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61703661380 Delta-E= -0.000000469794 Rises=F Damp=F DIIS: error= 6.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.61703661380 IErMin= 8 ErrMin= 6.24D-06 ErrMax= 6.24D-06 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 3.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-03 0.280D-02-0.208D-02-0.150D-01-0.436D-01-0.145D-02 Coeff-Com: 0.362D+00 0.698D+00 Coeff: -0.310D-03 0.280D-02-0.208D-02-0.150D-01-0.436D-01-0.145D-02 Coeff: 0.362D+00 0.698D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=3.22D-05 DE=-4.70D-07 OVMax= 7.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.58D-07 CP: 1.00D+00 1.18D+00 1.13D+00 9.98D-01 1.18D+00 CP: 1.09D+00 1.18D+00 9.59D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61703668801 Delta-E= -0.000000074207 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.61703668801 IErMin= 9 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 6.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-04 0.619D-03 0.451D-03-0.109D-02-0.153D-01-0.206D-01 Coeff-Com: 0.359D-01 0.228D+00 0.772D+00 Coeff: -0.874D-04 0.619D-03 0.451D-03-0.109D-02-0.153D-01-0.206D-01 Coeff: 0.359D-01 0.228D+00 0.772D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=1.46D-05 DE=-7.42D-08 OVMax= 3.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.74D-08 CP: 1.00D+00 1.18D+00 1.13D+00 9.97D-01 1.18D+00 CP: 1.10D+00 1.21D+00 1.05D+00 9.55D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61703669503 Delta-E= -0.000000007016 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.61703669503 IErMin=10 ErrMin= 9.56D-07 ErrMax= 9.56D-07 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 4.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-04-0.280D-03 0.581D-03 0.239D-02 0.185D-02-0.881D-02 Coeff-Com: -0.543D-01-0.380D-01 0.327D+00 0.770D+00 Coeff: 0.232D-04-0.280D-03 0.581D-03 0.239D-02 0.185D-02-0.881D-02 Coeff: -0.543D-01-0.380D-01 0.327D+00 0.770D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=9.09D-08 MaxDP=1.81D-05 DE=-7.02D-09 OVMax= 1.97D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.32D-08 CP: 1.00D+00 1.18D+00 1.13D+00 9.97D-01 1.18D+00 CP: 1.09D+00 1.22D+00 1.10D+00 1.09D+00 9.83D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61703669672 Delta-E= -0.000000001695 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.61703669672 IErMin=11 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 6.52D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.129D-03 0.115D-03 0.750D-03 0.185D-02-0.558D-03 Coeff-Com: -0.181D-01-0.297D-01 0.237D-01 0.208D+00 0.814D+00 Coeff: 0.136D-04-0.129D-03 0.115D-03 0.750D-03 0.185D-02-0.558D-03 Coeff: -0.181D-01-0.297D-01 0.237D-01 0.208D+00 0.814D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=1.96D-06 DE=-1.70D-09 OVMax= 7.44D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.28D-08 CP: 1.00D+00 1.18D+00 1.13D+00 9.97D-01 1.18D+00 CP: 1.09D+00 1.22D+00 1.10D+00 1.13D+00 1.04D+00 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61703669676 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.61703669676 IErMin=12 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 6.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-06 0.131D-04-0.729D-04-0.214D-03 0.229D-03 0.147D-02 Coeff-Com: 0.444D-02-0.170D-02-0.523D-01-0.775D-01 0.227D+00 0.899D+00 Coeff: -0.201D-06 0.131D-04-0.729D-04-0.214D-03 0.229D-03 0.147D-02 Coeff: 0.444D-02-0.170D-02-0.523D-01-0.775D-01 0.227D+00 0.899D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.09D-06 DE=-4.18D-11 OVMax= 4.31D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.49D-09 CP: 1.00D+00 1.18D+00 1.13D+00 9.97D-01 1.18D+00 CP: 1.09D+00 1.22D+00 1.10D+00 1.13D+00 1.08D+00 CP: 1.23D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61703669698 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 5.17D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2241.61703669698 IErMin=13 ErrMin= 5.17D-08 ErrMax= 5.17D-08 EMaxC= 1.00D-01 BMatC= 2.35D-12 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-05 0.221D-04-0.422D-04-0.181D-03-0.161D-03 0.618D-03 Coeff-Com: 0.412D-02 0.341D-02-0.223D-01-0.576D-01-0.286D-01 0.342D+00 Coeff-Com: 0.759D+00 Coeff: -0.187D-05 0.221D-04-0.422D-04-0.181D-03-0.161D-03 0.618D-03 Coeff: 0.412D-02 0.341D-02-0.223D-01-0.576D-01-0.286D-01 0.342D+00 Coeff: 0.759D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=2.87D-07 DE=-2.15D-10 OVMax= 1.51D-06 Error on total polarization charges = 0.00929 SCF Done: E(RwB97XD) = -2241.61703670 A.U. after 13 cycles Convg = 0.4266D-08 -V/T = 2.0050 KE= 2.230565820591D+03 PE=-1.857988467996D+04 EE= 7.438594315399D+03 Leave Link 502 at Sun May 3 09:29:49 2015, MaxMem= 5426380800 cpu: 7331.9 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 235 Leave Link 701 at Sun May 3 09:30:08 2015, MaxMem= 5426380800 cpu: 228.9 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 09:30:08 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 09:33:18 2015, MaxMem= 5426380800 cpu: 2271.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.82301988D-01-1.40084877D+00-3.88086073D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000103761 0.000052326 -0.000983765 2 7 0.000449404 -0.000329937 0.000702863 3 8 -0.000849562 0.000507428 0.000178019 4 8 0.000790346 -0.000040619 0.000781184 5 6 -0.001770232 -0.001075916 -0.001714425 6 6 -0.000510353 -0.000235289 0.000377861 7 6 -0.000116035 -0.000133437 -0.000242563 8 1 0.000028919 0.000145810 0.000094041 9 6 -0.000298304 -0.000000648 0.000022014 10 6 -0.000260321 0.000053929 -0.000092149 11 1 0.000112363 0.000035966 -0.000026109 12 6 -0.000617304 -0.000742334 0.000068381 13 6 0.000780165 0.000821267 0.000914594 14 1 0.000565926 -0.000380578 -0.000332294 15 1 -0.000046842 -0.000164443 -0.000000400 16 6 0.000295688 0.000249804 -0.000658569 17 6 0.000100517 0.000130163 -0.000560845 18 1 -0.000074801 0.000008151 -0.000065114 19 6 -0.000001358 -0.000092660 -0.000023723 20 1 0.000021984 -0.000032527 -0.000033308 21 1 0.000095443 0.000086925 -0.000028526 22 1 0.000072137 0.000135679 -0.000056764 23 6 0.000747750 0.000290323 0.000265436 24 1 0.000063063 0.000376267 -0.000186912 25 1 0.000649511 -0.000328997 0.000098444 26 6 -0.000341227 -0.003293846 0.000774735 27 1 -0.000664476 0.000596642 -0.000748770 28 1 -0.000486357 0.002260024 -0.000654127 29 6 0.000148981 0.000484980 -0.000032677 30 1 0.000013580 -0.000194933 -0.000070805 31 1 0.000045620 -0.000059865 0.000144278 32 6 -0.000118135 -0.000163785 0.000333284 33 1 0.000119137 0.000124738 0.000124165 34 1 -0.000112702 0.000039435 0.000048235 35 1 0.000259146 0.000091142 -0.000308001 36 1 0.000086946 -0.000057446 0.000043784 37 6 -0.000389790 -0.000082265 -0.000237003 38 1 -0.000053948 0.000002410 -0.000045315 39 1 0.000037512 0.000349303 -0.000123363 40 6 0.000132432 0.000974883 0.000395933 41 1 -0.000342954 -0.000067356 -0.000214837 42 1 -0.000203100 -0.000473885 -0.000335949 43 6 0.000156243 0.000333383 0.000253934 44 1 -0.000250152 0.000131264 -0.000477514 45 1 -0.000199524 -0.000051575 -0.000074261 46 6 0.000158771 0.000098330 -0.000342024 47 1 0.000100350 0.000128625 0.000068176 48 1 -0.000003192 -0.000014789 -0.000038462 49 6 -0.000529292 0.000316064 0.000631640 50 6 -0.000013608 0.000118954 -0.000108550 51 1 -0.000075605 -0.000023008 -0.000012976 52 6 0.000211444 0.000064494 0.000118569 53 6 -0.000101899 -0.000113701 0.000040511 54 1 0.000113063 -0.000059414 -0.000003176 55 6 -0.000286917 -0.000242026 0.000296287 56 6 -0.000529395 -0.000231176 -0.000007837 57 6 0.000113996 0.000158574 -0.000280724 58 1 -0.000041866 -0.000072412 0.000051462 59 1 -0.000084605 -0.000011091 0.000135621 60 1 0.000040412 -0.000037379 0.000003102 61 6 0.000341666 -0.000357866 0.000031307 62 1 -0.000092609 0.000055770 -0.000033530 63 1 -0.000115697 0.000085755 -0.000054641 64 1 -0.000870030 0.000035227 0.000361671 65 8 -0.005084037 -0.003648364 0.002517267 66 6 0.010460504 0.012540120 0.010120782 67 6 -0.002225213 -0.002442923 -0.007839614 68 8 -0.000044032 0.003150939 0.007703120 69 8 -0.001986295 0.002917665 -0.002857794 70 6 0.006538182 -0.002477316 0.003634916 71 6 -0.003015933 -0.002984112 -0.001257421 72 8 0.002391623 0.001038410 0.000454630 73 8 0.001586532 0.001611992 -0.001201247 74 6 -0.000137381 -0.000424325 -0.001214673 75 1 -0.000212663 -0.000056683 0.000062097 76 6 -0.000104790 0.000098069 0.000463771 77 1 -0.000035932 0.000128652 0.000106902 78 1 0.000032228 -0.000008999 -0.000076429 79 1 0.000076750 -0.000069186 -0.000022242 80 6 -0.000918958 -0.000461970 -0.000040381 81 1 0.000335525 0.000109279 -0.000149276 82 1 0.000242084 -0.000035956 0.000135090 83 1 0.000202718 0.000373102 -0.000025605 84 13 -0.003453297 -0.003894476 -0.003017976 85 6 -0.002675014 -0.003729968 -0.000409726 86 1 0.000387712 0.000612385 -0.000411752 87 1 -0.000108025 0.000615084 -0.000251385 88 1 0.000511491 0.000472335 -0.000305644 89 6 -0.000649410 -0.001165854 -0.000777580 90 1 0.002041041 0.000658540 0.001311211 91 1 0.001708159 0.000434832 -0.002443843 92 1 -0.000511745 0.000283355 0.000170833 93 1 0.000580832 -0.002477199 -0.002970526 94 1 -0.002436734 -0.001346259 0.000442975 ------------------------------------------------------------------- Cartesian Forces: Max 0.012540120 RMS 0.001704463 Leave Link 716 at Sun May 3 09:33:18 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019863554 RMS 0.001639212 Search for a local minimum. Step number 5 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16392D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 5 DE= -8.49D-03 DEPred=-9.92D-03 R= 8.55D-01 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.5227D-01 7.7609D-01 Trust test= 8.55D-01 RLast= 2.59D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00304 0.00348 0.00435 0.00457 Eigenvalues --- 0.00473 0.00517 0.00538 0.00545 0.00643 Eigenvalues --- 0.00652 0.00704 0.00710 0.00725 0.00871 Eigenvalues --- 0.00937 0.00966 0.01054 0.01093 0.01290 Eigenvalues --- 0.01433 0.01470 0.01510 0.01527 0.01557 Eigenvalues --- 0.01570 0.01628 0.01694 0.01772 0.02004 Eigenvalues --- 0.02059 0.02099 0.02109 0.02130 0.02146 Eigenvalues --- 0.02150 0.02168 0.02175 0.02188 0.02204 Eigenvalues --- 0.02302 0.02416 0.02571 0.02651 0.02811 Eigenvalues --- 0.03193 0.03459 0.03465 0.03795 0.04011 Eigenvalues --- 0.04048 0.04124 0.04176 0.04179 0.04269 Eigenvalues --- 0.04289 0.04569 0.04704 0.04817 0.04881 Eigenvalues --- 0.04922 0.04993 0.05050 0.05085 0.05159 Eigenvalues --- 0.05297 0.05445 0.05450 0.05510 0.05576 Eigenvalues --- 0.05598 0.05639 0.05644 0.05650 0.05672 Eigenvalues --- 0.05698 0.05722 0.05750 0.05808 0.05828 Eigenvalues --- 0.05837 0.05938 0.06056 0.06470 0.06827 Eigenvalues --- 0.07042 0.07056 0.07071 0.07085 0.07108 Eigenvalues --- 0.07125 0.07133 0.07140 0.07167 0.07181 Eigenvalues --- 0.07199 0.07240 0.07249 0.07474 0.07513 Eigenvalues --- 0.07577 0.07673 0.08155 0.08241 0.08322 Eigenvalues --- 0.08714 0.08873 0.09307 0.09536 0.09633 Eigenvalues --- 0.09790 0.10023 0.10506 0.10831 0.11101 Eigenvalues --- 0.11372 0.11689 0.12206 0.13249 0.13765 Eigenvalues --- 0.15489 0.15845 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16023 0.16120 0.16718 Eigenvalues --- 0.17087 0.17668 0.18752 0.19166 0.19274 Eigenvalues --- 0.19394 0.20114 0.20367 0.20712 0.21797 Eigenvalues --- 0.23434 0.23464 0.23504 0.23529 0.23941 Eigenvalues --- 0.24163 0.24401 0.24910 0.24963 0.24973 Eigenvalues --- 0.24989 0.24995 0.24995 0.24997 0.24998 Eigenvalues --- 0.25000 0.25019 0.25132 0.25744 0.27101 Eigenvalues --- 0.27202 0.27361 0.28284 0.28525 0.28662 Eigenvalues --- 0.29009 0.29156 0.29624 0.30005 0.30146 Eigenvalues --- 0.30466 0.30478 0.30521 0.30636 0.30708 Eigenvalues --- 0.31232 0.31419 0.31492 0.31699 0.31935 Eigenvalues --- 0.31959 0.31982 0.32154 0.33279 0.33459 Eigenvalues --- 0.33669 0.33692 0.33760 0.33803 0.33811 Eigenvalues --- 0.34002 0.34027 0.34105 0.34115 0.34155 Eigenvalues --- 0.34157 0.34166 0.34208 0.34214 0.34222 Eigenvalues --- 0.34244 0.34253 0.34259 0.34271 0.34277 Eigenvalues --- 0.34286 0.34306 0.34313 0.34325 0.34374 Eigenvalues --- 0.34384 0.34396 0.34405 0.34408 0.34438 Eigenvalues --- 0.34461 0.34463 0.34475 0.34476 0.34489 Eigenvalues --- 0.34509 0.34589 0.34694 0.34767 0.34789 Eigenvalues --- 0.34827 0.34855 0.34864 0.34887 0.34909 Eigenvalues --- 0.34921 0.34929 0.36814 0.37606 0.39150 Eigenvalues --- 0.39461 0.40597 0.40889 0.41986 0.43558 Eigenvalues --- 0.44056 0.44113 0.45049 0.45412 0.45992 Eigenvalues --- 0.46389 0.46658 0.46762 0.47388 0.54070 Eigenvalues --- 0.57708 0.58911 0.59181 0.90969 1.00295 Eigenvalues --- 1.03159 RFO step: Lambda=-8.96753848D-03 EMin= 2.77203245D-03 Quartic linear search produced a step of 0.33441. Iteration 1 RMS(Cart)= 0.30207390 RMS(Int)= 0.00579249 Iteration 2 RMS(Cart)= 0.03560157 RMS(Int)= 0.00021521 Iteration 3 RMS(Cart)= 0.00043060 RMS(Int)= 0.00017707 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82553 -0.00023 0.00028 0.00032 0.00058 2.82611 R2 2.82621 0.00031 0.00067 0.00470 0.00538 2.83159 R3 2.83798 0.00090 0.00132 0.00376 0.00507 2.84305 R4 3.93236 -0.00152 -0.00140 -0.00887 -0.01032 3.92204 R5 2.80171 -0.00104 -0.00008 -0.00590 -0.00595 2.79576 R6 2.81861 -0.00032 -0.00038 -0.00218 -0.00253 2.81608 R7 2.81447 0.00005 -0.00007 0.00062 0.00056 2.81503 R8 4.26343 -0.00128 0.00441 -0.01756 -0.01319 4.25024 R9 2.50967 -0.00181 -0.00205 -0.00905 -0.01109 2.49858 R10 3.41234 0.00003 -0.00225 -0.00805 -0.01027 3.40207 R11 2.53168 -0.00119 0.00007 -0.00261 -0.00255 2.52913 R12 3.39910 -0.00157 0.00247 -0.00643 -0.00397 3.39513 R13 2.67601 -0.00062 -0.00205 -0.00591 -0.00797 2.66804 R14 2.65624 0.00048 -0.00056 0.00087 0.00032 2.65656 R15 2.62187 -0.00020 -0.00011 -0.00083 -0.00094 2.62092 R16 2.84563 -0.00109 0.00052 -0.00239 -0.00187 2.84377 R17 2.05834 0.00003 0.00011 0.00005 0.00016 2.05850 R18 2.64828 -0.00021 0.00044 0.00062 0.00106 2.64935 R19 2.62310 0.00013 0.00066 0.00192 0.00257 2.62568 R20 2.85128 0.00008 0.00013 0.00034 0.00047 2.85175 R21 2.05905 0.00004 -0.00001 0.00014 0.00014 2.05919 R22 2.64373 0.00028 0.00005 0.00121 0.00126 2.64499 R23 2.85560 0.00092 0.00153 0.00879 0.01032 2.86592 R24 2.07135 -0.00033 0.00077 0.00441 0.00518 2.07653 R25 2.07044 0.00007 -0.00020 0.00013 -0.00006 2.07038 R26 2.06785 0.00006 -0.00008 0.00012 0.00004 2.06789 R27 2.88878 -0.00009 0.00008 -0.00050 -0.00046 2.88832 R28 2.89900 0.00045 -0.00048 0.00139 0.00089 2.89989 R29 2.06321 0.00026 -0.00008 0.00086 0.00078 2.06399 R30 2.08265 0.00011 0.00004 0.00043 0.00047 2.08312 R31 2.90175 0.00011 -0.00003 0.00069 0.00064 2.90239 R32 2.07162 0.00002 0.00002 0.00007 0.00009 2.07171 R33 2.06849 0.00004 -0.00004 0.00015 0.00011 2.06860 R34 2.07263 -0.00002 -0.00006 -0.00007 -0.00013 2.07250 R35 2.07632 -0.00005 -0.00010 -0.00020 -0.00029 2.07603 R36 2.06604 0.00063 -0.00018 0.00200 0.00182 2.06786 R37 2.06091 0.00031 0.00103 0.00113 0.00216 2.06307 R38 2.05438 0.00234 0.00183 0.00807 0.00990 2.06428 R39 2.91119 0.00012 0.00116 0.00058 0.00176 2.91295 R40 2.06564 0.00013 0.00002 0.00046 0.00048 2.06612 R41 2.06490 0.00001 -0.00010 0.00006 -0.00005 2.06485 R42 2.91311 0.00020 0.00078 -0.00022 0.00058 2.91369 R43 2.06618 -0.00002 0.00005 -0.00002 0.00003 2.06621 R44 2.06645 0.00001 -0.00001 0.00002 0.00001 2.06645 R45 2.06519 -0.00004 -0.00004 -0.00011 -0.00015 2.06504 R46 2.05905 0.00018 0.00021 0.00061 0.00081 2.05987 R47 2.90766 -0.00018 0.00039 0.00039 0.00075 2.90840 R48 2.06610 -0.00010 -0.00011 -0.00035 -0.00046 2.06564 R49 2.05978 0.00040 -0.00019 0.00173 0.00154 2.06132 R50 2.89394 0.00011 -0.00030 0.00043 0.00013 2.89408 R51 2.05867 0.00051 -0.00022 0.00205 0.00183 2.06050 R52 2.07704 -0.00015 0.00003 -0.00060 -0.00057 2.07647 R53 2.07869 0.00003 0.00005 0.00007 0.00011 2.07881 R54 2.07061 0.00004 -0.00002 0.00012 0.00010 2.07071 R55 2.83957 -0.00007 -0.00019 -0.00097 -0.00110 2.83846 R56 2.63412 0.00004 -0.00004 0.00007 0.00003 2.63415 R57 2.65247 -0.00043 0.00022 -0.00228 -0.00204 2.65042 R58 2.05868 -0.00002 0.00003 -0.00003 0.00000 2.05868 R59 2.63406 0.00011 -0.00013 0.00045 0.00033 2.63439 R60 2.64401 0.00005 -0.00012 0.00056 0.00046 2.64447 R61 2.85218 -0.00001 0.00000 -0.00007 -0.00007 2.85211 R62 2.05806 -0.00002 0.00004 -0.00003 0.00001 2.05808 R63 2.63363 0.00007 -0.00002 0.00016 0.00015 2.63378 R64 2.66099 -0.00099 0.00047 -0.00294 -0.00248 2.65851 R65 2.84282 -0.00005 0.00005 -0.00020 -0.00014 2.84268 R66 2.06891 0.00008 -0.00002 0.00031 0.00030 2.06921 R67 2.06904 0.00001 0.00000 0.00004 0.00004 2.06908 R68 2.07333 0.00004 0.00001 0.00015 0.00016 2.07349 R69 2.06980 0.00001 0.00006 0.00006 0.00012 2.06992 R70 2.06779 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0.00108 -0.01081 -0.00974 -3.12942 D211 0.03091 -0.00016 0.00100 -0.00943 -0.00842 0.02248 D212 -0.02206 -0.00006 0.00045 -0.00316 -0.00271 -0.02477 D213 3.12852 -0.00003 0.00038 -0.00177 -0.00139 3.12712 D214 -0.49709 0.00008 -0.00034 0.00739 0.00705 -0.49004 D215 -2.60220 0.00018 -0.00015 0.00906 0.00891 -2.59329 D216 1.59339 0.00004 -0.00021 0.00641 0.00620 1.59959 D217 2.68999 -0.00004 0.00030 -0.00053 -0.00023 2.68977 D218 0.58489 0.00006 0.00049 0.00114 0.00163 0.58652 D219 -1.50271 -0.00008 0.00044 -0.00151 -0.00107 -1.50378 D220 0.01130 -0.00013 0.00050 -0.00635 -0.00585 0.00545 D221 3.13314 -0.00035 0.00158 -0.01913 -0.01757 3.11557 D222 -3.12135 -0.00010 0.00042 -0.00497 -0.00453 -3.12588 D223 0.00049 -0.00033 0.00151 -0.01775 -0.01625 -0.01576 D224 3.04911 0.00027 -0.00099 0.00970 0.00871 3.05782 D225 -0.06156 0.00042 -0.00226 0.02285 0.02061 -0.04095 D226 -0.07308 0.00047 -0.00203 0.02214 0.02009 -0.05300 D227 3.09943 0.00062 -0.00330 0.03530 0.03198 3.13141 D228 2.25967 0.00020 -0.00027 0.00391 0.00364 2.26331 D229 0.15484 -0.00001 -0.00018 0.00038 0.00020 0.15504 D230 -1.95038 0.00002 -0.00015 0.00105 0.00089 -1.94949 D231 -0.90205 -0.00002 0.00082 -0.00905 -0.00823 -0.91028 D232 -3.00688 -0.00023 0.00092 -0.01259 -0.01167 -3.01855 D233 1.17109 -0.00019 0.00094 -0.01192 -0.01098 1.16011 D234 -0.74693 -0.00196 -0.01727 -0.07386 -0.09099 -0.83792 D235 1.45416 0.00009 -0.02329 -0.03684 -0.06054 1.39363 D236 -2.72038 -0.00010 -0.01919 -0.07285 -0.09178 -2.81215 D237 1.85034 -0.00263 -0.01135 0.01821 0.00682 1.85716 D238 -3.11251 -0.00170 -0.00576 0.02042 0.01459 -3.09791 D239 0.23419 -0.00156 -0.00447 0.01560 0.01125 0.24544 D240 -1.61637 -0.00143 -0.00254 0.01423 0.01169 -1.60468 D241 2.42628 0.00193 0.00058 0.07489 0.07489 2.50117 D242 -0.82820 0.00570 -0.00227 0.15965 0.15765 -0.67055 D243 0.23372 -0.00257 0.00169 0.01748 0.01883 0.25255 D244 -3.02077 0.00120 -0.00116 0.10224 0.10159 -2.91918 D245 -1.83368 -0.00070 0.00270 0.06902 0.07137 -1.76231 D246 1.19502 0.00307 -0.00015 0.15378 0.15413 1.34915 D247 3.07825 0.00312 0.00547 -0.00674 -0.00170 3.07654 D248 -1.08735 0.00275 0.00496 -0.01382 -0.00932 -1.09667 D249 0.98984 0.00245 0.00281 -0.01703 -0.01468 0.97515 D250 -0.97742 -0.00255 -0.00304 0.01255 0.00969 -0.96773 D251 1.14017 -0.00292 -0.00355 0.00547 0.00207 1.14224 D252 -3.06582 -0.00322 -0.00570 0.00226 -0.00329 -3.06912 D253 1.00353 0.00019 -0.00159 -0.00231 -0.00358 0.99996 D254 3.12112 -0.00018 -0.00209 -0.00940 -0.01120 3.10993 D255 -1.08487 -0.00047 -0.00424 -0.01260 -0.01656 -1.10143 D256 -2.96508 -0.00402 0.01790 0.10108 0.12026 -2.84482 D257 0.06214 0.00088 0.01459 0.19210 0.20540 0.26754 D258 2.48800 0.00083 0.00342 0.10500 0.10854 2.59654 D259 -1.65498 0.00281 0.01557 0.13808 0.15349 -1.50149 D260 0.45797 0.00169 0.00969 0.12388 0.13360 0.59158 D261 -0.23858 -0.00061 -0.00503 0.08243 0.07767 -0.16091 D262 2.92929 -0.00140 0.01876 -0.03121 -0.01198 2.91731 D263 -2.37054 0.00235 -0.00244 0.07018 0.06722 -2.30331 D264 0.79733 0.00156 0.02135 -0.04346 -0.02242 0.77491 D265 1.78304 0.00100 -0.00844 0.08255 0.07405 1.85709 D266 -1.33228 0.00021 0.01534 -0.03109 -0.01560 -1.34788 D267 -1.02638 -0.00056 -0.00400 -0.01929 -0.02312 -1.04950 D268 1.07798 -0.00130 -0.00434 -0.02672 -0.03088 1.04710 D269 -3.12599 -0.00094 -0.00436 -0.02273 -0.02693 3.13026 D270 1.03235 0.00098 -0.00101 0.01475 0.01359 1.04594 D271 3.13671 0.00024 -0.00135 0.00732 0.00583 -3.14064 D272 -1.06727 0.00060 -0.00137 0.01130 0.00979 -1.05748 D273 -3.12669 0.00049 0.00229 -0.00893 -0.00667 -3.13336 D274 -1.02233 -0.00025 0.00196 -0.01636 -0.01443 -1.03675 D275 1.05688 0.00011 0.00193 -0.01238 -0.01047 1.04641 D276 -3.11214 -0.00094 -0.02301 0.02262 -0.00017 -3.11231 D277 0.05557 -0.00168 0.00080 -0.09011 -0.08952 -0.03396 D278 0.63956 -0.00012 -0.00192 -0.00578 -0.00770 0.63186 D279 2.69837 -0.00023 -0.00289 -0.00637 -0.00926 2.68911 D280 -1.44562 -0.00022 -0.00324 -0.00818 -0.01142 -1.45704 D281 -3.12263 -0.00002 0.00135 -0.00056 0.00079 -3.12185 D282 -1.03282 0.00003 0.00110 0.00041 0.00150 -1.03132 D283 1.07639 -0.00008 0.00078 -0.00144 -0.00066 1.07573 D284 -1.10434 0.00007 0.00022 0.00226 0.00247 -1.10187 D285 0.98547 0.00011 -0.00004 0.00323 0.00319 0.98866 D286 3.09468 0.00001 -0.00035 0.00139 0.00103 3.09571 D287 1.06382 0.00002 -0.00016 0.00079 0.00062 1.06445 D288 -3.12955 0.00006 -0.00042 0.00176 0.00134 -3.12821 D289 -1.02034 -0.00004 -0.00073 -0.00009 -0.00082 -1.02116 D290 -1.09101 0.00022 0.00142 0.00988 0.01131 -1.07971 D291 1.02195 0.00024 0.00121 0.01016 0.01138 1.03333 D292 3.10937 0.00019 0.00091 0.00948 0.01039 3.11976 D293 3.13939 0.00001 0.00049 0.00540 0.00589 -3.13790 D294 -1.03083 0.00003 0.00028 0.00568 0.00596 -1.02487 D295 1.05658 -0.00002 -0.00002 0.00500 0.00498 1.06156 D296 0.96706 0.00014 0.00119 0.00786 0.00905 0.97611 D297 3.08003 0.00015 0.00098 0.00814 0.00912 3.08914 D298 -1.11575 0.00010 0.00068 0.00746 0.00813 -1.10761 Item Value Threshold Converged? Maximum Force 0.019864 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 1.736660 0.001800 NO RMS Displacement 0.314582 0.001200 NO Predicted change in Energy=-6.757950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 09:33:19 2015, MaxMem= 5426380800 cpu: 7.4 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.48D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.455654 -0.466563 -0.973548 2 7 0 -1.238814 -2.758022 0.424338 3 8 0 -0.232596 1.056326 1.230750 4 8 0 -2.484947 -0.458163 1.524680 5 6 0 -0.664721 2.091786 0.531262 6 6 0 -0.613190 3.364640 1.139999 7 6 0 -1.058924 4.474438 0.437682 8 1 0 -1.024589 5.450278 0.920543 9 6 0 -1.555395 4.379080 -0.869971 10 6 0 -1.581783 3.120434 -1.457917 11 1 0 -1.960952 3.015091 -2.474050 12 6 0 -1.150776 1.972804 -0.782454 13 6 0 -0.087155 3.453089 2.547144 14 1 0 0.956117 3.113918 2.610571 15 1 0 -0.658402 2.800683 3.216754 16 6 0 -0.746516 -1.711011 -1.750280 17 6 0 -0.554373 -2.948073 -0.873432 18 1 0 -0.142648 4.477955 2.926638 19 6 0 -2.030207 5.607987 -1.605952 20 1 0 -2.813585 6.131471 -1.045454 21 1 0 -2.439044 5.350347 -2.588168 22 1 0 -1.214221 6.323831 -1.762568 23 6 0 -1.314373 0.644652 -1.496076 24 1 0 -1.096009 0.780243 -2.564171 25 1 0 -2.352157 0.305039 -1.424751 26 6 0 0.988706 -0.136835 -1.235375 27 1 0 1.598241 -0.479333 -0.396904 28 1 0 1.082283 0.950979 -1.269722 29 6 0 1.381824 -0.814752 -2.562781 30 1 0 2.275120 -1.428620 -2.419296 31 1 0 1.617164 -0.074619 -3.331382 32 6 0 0.168343 -1.668798 -2.981584 33 1 0 0.451283 -2.675014 -3.302488 34 1 0 -0.359670 -1.203893 -3.818753 35 1 0 -1.799147 -1.672981 -2.039178 36 1 0 -1.014434 -3.799235 -1.401649 37 6 0 0.885476 -3.320712 -0.490160 38 1 0 1.357093 -3.913549 -1.277734 39 1 0 1.499063 -2.432960 -0.336597 40 6 0 0.754545 -4.079965 0.842169 41 1 0 0.932475 -5.151207 0.717145 42 1 0 1.473490 -3.702326 1.570427 43 6 0 -0.683961 -3.826523 1.302493 44 1 0 -0.753582 -3.501822 2.341065 45 1 0 -1.293390 -4.731234 1.170185 46 6 0 -2.714877 -2.950392 0.366953 47 1 0 -2.931970 -3.850272 -0.227362 48 1 0 -3.018957 -3.157203 1.399173 49 6 0 -3.535654 -1.790790 -0.120699 50 6 0 -4.443892 -1.909311 -1.171461 51 1 0 -4.504080 -2.849769 -1.718013 52 6 0 -5.280666 -0.850585 -1.521190 53 6 0 -5.190988 0.327132 -0.770697 54 1 0 -5.845145 1.160741 -1.022258 55 6 0 -4.290459 0.486792 0.280994 56 6 0 -3.434164 -0.585827 0.589860 57 6 0 -6.284878 -0.984178 -2.639943 58 1 0 -5.952164 -1.710810 -3.388465 59 1 0 -6.446778 -0.027502 -3.147279 60 1 0 -7.258013 -1.323892 -2.263718 61 6 0 -4.187496 1.773109 1.054076 62 1 0 -4.235494 1.585727 2.132218 63 1 0 -4.995751 2.459047 0.782712 64 1 0 -3.231869 2.274294 0.862080 65 8 0 0.402797 -1.368650 2.117744 66 6 0 1.324186 -1.063545 3.076342 67 6 0 2.235071 0.091540 2.662860 68 8 0 2.670433 0.958588 3.381785 69 8 0 2.519299 -0.017763 1.363019 70 6 0 3.620452 0.713980 0.849677 71 6 0 4.185498 -0.125884 -0.299347 72 8 0 3.852190 -1.254959 -0.558344 73 8 0 5.039471 0.596342 -1.017707 74 6 0 5.660794 -0.010096 -2.182372 75 1 0 4.915086 -0.661492 -2.646813 76 6 0 6.008510 1.141697 -3.107074 77 1 0 6.466235 0.753560 -4.022434 78 1 0 5.112272 1.706279 -3.379456 79 1 0 6.719793 1.820317 -2.625602 80 6 0 6.872342 -0.823100 -1.753124 81 1 0 7.619702 -0.174648 -1.284181 82 1 0 6.586126 -1.607712 -1.048026 83 1 0 7.324918 -1.296657 -2.630050 84 13 0 -0.758138 -0.658108 1.070793 85 6 0 0.714602 -0.832092 4.451347 86 1 0 1.475452 -0.653753 5.215355 87 1 0 0.042574 0.032073 4.418306 88 1 0 0.135378 -1.718203 4.726057 89 6 0 3.200257 2.129968 0.462031 90 1 0 2.421451 2.118840 -0.307466 91 1 0 2.811015 2.655421 1.341552 92 1 0 4.064273 2.676816 0.081267 93 1 0 2.019331 -1.920235 3.156863 94 1 0 4.393074 0.765755 1.625835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1008127 0.0628683 0.0557951 Leave Link 202 at Sun May 3 09:33:19 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6814.4979394584 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1172980710 Hartrees. Nuclear repulsion after empirical dispersion term = 6814.3806413874 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 91 ( 96.81%) GePol: Number of points = 5264 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 442 GePol: Fraction of low-weight points (<1% of avg) = 8.40% GePol: Cavity surface area = 663.708 Ang**2 GePol: Cavity volume = 854.450 Ang**3 Leave Link 301 at Sun May 3 09:33:19 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6097 NPtTot= 779286 NUsed= 823200 NTot= 823232 NSgBfM= 807 807 807 807 807 NAtAll= 94 94. Leave Link 302 at Sun May 3 09:33:22 2015, MaxMem= 5426380800 cpu: 29.1 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 09:33:22 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.23995997904 Leave Link 401 at Sun May 3 09:33:40 2015, MaxMem= 5426380800 cpu: 219.0 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822341 words used for storage of precomputed grid. IEnd= 3081257 IEndB= 3081257 NGot= 5426380800 MDV= 5424058366 LenX= 5424058366 LenY= 5423316184 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.29826288322 DIIS: error= 6.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.29826288322 IErMin= 1 ErrMin= 6.23D-03 ErrMax= 6.23D-03 EMaxC= 1.00D-01 BMatC= 2.02D-01 BMatP= 2.02D-01 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.361 Goal= None Shift= 0.000 GapD= 0.361 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.05D-03 MaxDP=2.26D-01 OVMax= 5.22D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.37D-04 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.60065944306 Delta-E= -0.302396559844 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.60065944306 IErMin= 2 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 8.09D-03 BMatP= 2.02D-01 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: -0.154D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.152D+00 0.115D+01 Gap= 0.324 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=4.14D-02 DE=-3.02D-01 OVMax= 1.63D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 1.01D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61518691268 Delta-E= -0.014527469622 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.61518691268 IErMin= 3 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 8.09D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.853D-01 0.501D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.842D-01 0.494D+00 0.590D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=9.68D-05 MaxDP=1.08D-02 DE=-1.45D-02 OVMax= 6.21D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.44D-05 CP: 1.01D+00 1.16D+00 8.76D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61721300060 Delta-E= -0.002026087914 Rises=F Damp=F DIIS: error= 3.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.61721300060 IErMin= 4 ErrMin= 3.94D-04 ErrMax= 3.94D-04 EMaxC= 1.00D-01 BMatC= 3.10D-04 BMatP= 2.90D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 Coeff-Com: 0.139D-02-0.525D-01 0.217D+00 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.139D-02-0.523D-01 0.216D+00 0.835D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=2.15D-03 DE=-2.03D-03 OVMax= 2.70D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 1.01D+00 1.16D+00 9.71D-01 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61749660024 Delta-E= -0.000283599640 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.61749660024 IErMin= 5 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 3.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.527D-02-0.523D-01 0.605D-01 0.367D+00 0.620D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.526D-02-0.522D-01 0.604D-01 0.366D+00 0.620D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=8.33D-04 DE=-2.84D-04 OVMax= 1.22D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.61D-06 CP: 1.01D+00 1.16D+00 1.00D+00 1.07D+00 8.56D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61752406283 Delta-E= -0.000027462596 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.61752406283 IErMin= 6 ErrMin= 7.90D-05 ErrMax= 7.90D-05 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-02-0.164D-01-0.127D-01 0.196D-01 0.283D+00 0.724D+00 Coeff: 0.240D-02-0.164D-01-0.127D-01 0.196D-01 0.283D+00 0.724D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=4.47D-04 DE=-2.75D-05 OVMax= 6.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.26D-06 CP: 1.01D+00 1.16D+00 1.01D+00 1.10D+00 9.56D-01 CP: 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61752949398 Delta-E= -0.000005431146 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.61752949398 IErMin= 7 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 4.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03 0.153D-02-0.128D-01-0.433D-01 0.159D-01 0.251D+00 Coeff-Com: 0.787D+00 Coeff: 0.113D-03 0.153D-02-0.128D-01-0.433D-01 0.159D-01 0.251D+00 Coeff: 0.787D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.97D-04 DE=-5.43D-06 OVMax= 3.51D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.58D-07 CP: 1.01D+00 1.16D+00 1.01D+00 1.10D+00 9.97D-01 CP: 1.15D+00 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61753024888 Delta-E= -0.000000754899 Rises=F Damp=F DIIS: error= 6.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.61753024888 IErMin= 8 ErrMin= 6.71D-06 ErrMax= 6.71D-06 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 4.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-03 0.297D-02-0.188D-02-0.163D-01-0.361D-01-0.330D-01 Coeff-Com: 0.254D+00 0.831D+00 Coeff: -0.313D-03 0.297D-02-0.188D-02-0.163D-01-0.361D-01-0.330D-01 Coeff: 0.254D+00 0.831D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=3.42D-05 DE=-7.55D-07 OVMax= 1.77D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.01D+00 1.16D+00 1.01D+00 1.10D+00 1.00D+00 CP: 1.18D+00 1.18D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61753036366 Delta-E= -0.000000114786 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.61753036366 IErMin= 9 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 6.18D-09 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.746D-03 0.539D-03-0.123D-02-0.115D-01-0.316D-01 Coeff-Com: 0.688D-02 0.239D+00 0.797D+00 Coeff: -0.102D-03 0.746D-03 0.539D-03-0.123D-02-0.115D-01-0.316D-01 Coeff: 0.688D-02 0.239D+00 0.797D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.86D-05 DE=-1.15D-07 OVMax= 6.54D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.01D+00 1.16D+00 1.01D+00 1.10D+00 1.00D+00 CP: 1.19D+00 1.21D+00 1.15D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61753037584 Delta-E= -0.000000012180 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.61753037584 IErMin=10 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 6.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04-0.308D-03 0.626D-03 0.290D-02 0.260D-02-0.712D-02 Coeff-Com: -0.509D-01-0.753D-01 0.361D+00 0.766D+00 Coeff: 0.217D-04-0.308D-03 0.626D-03 0.290D-02 0.260D-02-0.712D-02 Coeff: -0.509D-01-0.753D-01 0.361D+00 0.766D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.51D-05 DE=-1.22D-08 OVMax= 3.99D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.59D-08 CP: 1.01D+00 1.16D+00 1.01D+00 1.10D+00 1.00D+00 CP: 1.19D+00 1.22D+00 1.19D+00 1.16D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61753037924 Delta-E= -0.000000003398 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.61753037924 IErMin=11 ErrMin= 6.67D-07 ErrMax= 6.67D-07 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-04-0.214D-03 0.182D-03 0.133D-02 0.247D-02 0.116D-02 Coeff-Com: -0.214D-01-0.608D-01 0.505D-01 0.313D+00 0.714D+00 Coeff: 0.207D-04-0.214D-03 0.182D-03 0.133D-02 0.247D-02 0.116D-02 Coeff: -0.214D-01-0.608D-01 0.505D-01 0.313D+00 0.714D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=3.76D-08 MaxDP=2.71D-06 DE=-3.40D-09 OVMax= 1.26D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.01D+00 1.16D+00 1.01D+00 1.10D+00 1.00D+00 CP: 1.19D+00 1.22D+00 1.20D+00 1.20D+00 1.09D+00 CP: 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61753037969 Delta-E= -0.000000000446 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.61753037969 IErMin=12 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-05-0.245D-04-0.524D-04-0.437D-04 0.472D-03 0.197D-02 Coeff-Com: 0.148D-02-0.102D-01-0.526D-01-0.249D-01 0.289D+00 0.795D+00 Coeff: 0.399D-05-0.245D-04-0.524D-04-0.437D-04 0.472D-03 0.197D-02 Coeff: 0.148D-02-0.102D-01-0.526D-01-0.249D-01 0.289D+00 0.795D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.23D-06 DE=-4.46D-10 OVMax= 6.92D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.33D-09 CP: 1.01D+00 1.16D+00 1.01D+00 1.10D+00 1.00D+00 CP: 1.19D+00 1.22D+00 1.20D+00 1.21D+00 1.14D+00 CP: 1.23D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61753037970 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2241.61753037970 IErMin=13 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 8.88D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-05 0.270D-04-0.587D-04-0.266D-03-0.214D-03 0.761D-03 Coeff-Com: 0.466D-02 0.629D-02-0.338D-01-0.690D-01 0.126D-02 0.368D+00 Coeff-Com: 0.722D+00 Coeff: -0.175D-05 0.270D-04-0.587D-04-0.266D-03-0.214D-03 0.761D-03 Coeff: 0.466D-02 0.629D-02-0.338D-01-0.690D-01 0.126D-02 0.368D+00 Coeff: 0.722D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=7.68D-09 MaxDP=1.14D-06 DE=-9.09D-12 OVMax= 2.43D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.42D-09 CP: 1.01D+00 1.16D+00 1.01D+00 1.10D+00 1.00D+00 CP: 1.19D+00 1.22D+00 1.20D+00 1.21D+00 1.15D+00 CP: 1.30D+00 1.24D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61753037979 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2241.61753037979 IErMin=14 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 8.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-05 0.131D-04-0.132D-04-0.884D-04-0.143D-03-0.207D-04 Coeff-Com: 0.139D-02 0.363D-02-0.394D-02-0.201D-01-0.405D-01 0.149D-01 Coeff-Com: 0.242D+00 0.803D+00 Coeff: -0.120D-05 0.131D-04-0.132D-04-0.884D-04-0.143D-03-0.207D-04 Coeff: 0.139D-02 0.363D-02-0.394D-02-0.201D-01-0.405D-01 0.149D-01 Coeff: 0.242D+00 0.803D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=5.82D-07 DE=-9.46D-11 OVMax= 7.64D-07 Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -2241.61753038 A.U. after 14 cycles Convg = 0.3226D-08 -V/T = 2.0048 KE= 2.230831190389D+03 PE=-1.887078172682D+04 EE= 7.583952364664D+03 Leave Link 502 at Sun May 3 09:45:20 2015, MaxMem= 5426380800 cpu: 8337.8 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 224 Leave Link 701 at Sun May 3 09:45:39 2015, MaxMem= 5426380800 cpu: 225.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 09:45:39 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 09:49:12 2015, MaxMem= 5426380800 cpu: 2550.7 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.27576070D+00-1.88429590D+00-3.57503608D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000229465 0.000956664 0.000096879 2 7 0.000794502 -0.000620044 -0.000565716 3 8 -0.000333705 -0.002143806 -0.001292531 4 8 0.000130859 0.000353001 0.000086695 5 6 -0.001182130 -0.000414296 0.001270589 6 6 -0.002009434 0.001151735 -0.000616390 7 6 0.000342803 0.000444741 -0.000037493 8 1 -0.000026001 -0.000099121 -0.000041383 9 6 0.000123653 -0.000600218 0.000227447 10 6 -0.000231916 0.000155790 0.000006507 11 1 0.000052359 0.000131063 0.000042607 12 6 0.000401359 0.000552314 0.002215140 13 6 -0.001220621 0.000374288 0.000145242 14 1 0.001919755 0.000958527 -0.000075835 15 1 0.000352814 0.000047965 -0.000140958 16 6 -0.000323614 0.000876201 0.000704174 17 6 0.000321097 0.000253232 0.000235687 18 1 -0.000043652 0.000254678 -0.000047273 19 6 -0.000132891 -0.000157911 0.000132373 20 1 0.000127819 0.000021645 -0.000003517 21 1 0.000028961 0.000036504 -0.000040263 22 1 -0.000057833 0.000022635 -0.000014630 23 6 -0.000881257 -0.000419084 -0.001733934 24 1 -0.000566033 -0.000251467 0.000064330 25 1 -0.001028347 0.000496500 0.000091730 26 6 0.001162142 0.000403548 0.002071851 27 1 0.005749739 0.002822444 0.003908857 28 1 0.001665026 -0.000982477 0.001033878 29 6 0.000784046 -0.000212189 0.000066352 30 1 0.000683471 0.000404723 -0.000885827 31 1 -0.000322121 0.000407745 0.000001301 32 6 0.000008490 0.001000370 -0.000208668 33 1 -0.000012587 -0.000219108 -0.000097944 34 1 0.000183329 0.000123716 0.000075440 35 1 -0.000209379 -0.000039560 -0.000116483 36 1 -0.000061841 0.000019170 0.000179220 37 6 -0.000536458 0.000635264 -0.000568755 38 1 -0.000047654 -0.000006845 0.000061821 39 1 0.000118321 -0.000777104 0.000359024 40 6 -0.000261214 0.000007026 0.000471720 41 1 0.000292734 -0.000150506 0.000274346 42 1 -0.000048933 0.000071407 0.000047145 43 6 -0.000404419 0.000678017 -0.001035124 44 1 0.000521809 -0.000173604 0.000100705 45 1 0.000037567 -0.000056513 0.000268535 46 6 -0.000479491 -0.000223509 0.000360333 47 1 -0.000172115 -0.000315794 -0.000018598 48 1 -0.000105226 -0.000159808 0.000047393 49 6 0.000539460 -0.000319706 -0.000937020 50 6 0.000108150 -0.000007844 -0.000108173 51 1 0.000024767 -0.000008215 -0.000014746 52 6 -0.000406407 -0.000047690 0.000006022 53 6 0.000303901 0.000523804 -0.000374210 54 1 -0.000001299 0.000022849 0.000080397 55 6 0.000721268 0.000482271 -0.000231182 56 6 0.000057254 -0.000180037 0.000034764 57 6 0.000052483 -0.000121913 0.000245018 58 1 0.000072485 -0.000008853 -0.000070649 59 1 -0.000009784 0.000011232 -0.000144497 60 1 -0.000041993 0.000053989 -0.000058534 61 6 0.000111148 0.000059011 -0.000497225 62 1 0.000152755 0.000095029 -0.000009354 63 1 0.000064604 -0.000015144 0.000109823 64 1 0.001230307 0.000006510 -0.000452902 65 8 0.004766360 -0.009874375 0.000187701 66 6 -0.006539392 -0.003267550 -0.005093601 67 6 0.005683730 0.006471079 -0.003415830 68 8 -0.002417773 -0.004968515 0.003319330 69 8 -0.011481669 -0.008407820 0.001933992 70 6 0.000402516 0.003433022 -0.005815014 71 6 0.004996184 0.010070411 0.003249827 72 8 -0.005165899 -0.003999297 -0.001845947 73 8 -0.001626372 -0.003064097 -0.001468755 74 6 -0.000411744 0.000209460 0.000323998 75 1 0.000290526 -0.000187152 -0.000273341 76 6 0.000116916 0.000090444 0.000377359 77 1 0.000104686 -0.000084653 -0.000162102 78 1 0.000051797 0.000071815 -0.000035686 79 1 -0.000058735 0.000117902 -0.000026829 80 6 0.000514446 0.000215184 -0.000380418 81 1 0.000061744 -0.000168638 -0.000146307 82 1 -0.000001192 -0.000295688 0.000010856 83 1 -0.000043748 0.000084351 -0.000104111 84 13 0.005730228 0.005143221 0.003454413 85 6 0.003408616 0.003306778 -0.000266045 86 1 -0.000829803 -0.000180849 0.000789399 87 1 0.000482479 -0.000034077 -0.000795264 88 1 0.000480254 0.000040571 -0.000685667 89 6 -0.001522311 0.002131186 0.001364323 90 1 -0.001769495 -0.001050465 -0.001725213 91 1 0.000225299 -0.002742429 0.002781584 92 1 -0.000576672 0.000892186 0.000387187 93 1 -0.001692208 -0.000636208 -0.000578000 94 1 -0.001491112 0.000500957 -0.000045370 ------------------------------------------------------------------- Cartesian Forces: Max 0.011481669 RMS 0.001912268 Leave Link 716 at Sun May 3 09:49:12 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034556519 RMS 0.003576592 Search for a local minimum. Step number 6 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35766D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.94D-04 DEPred=-6.76D-03 R= 7.31D-02 Trust test= 7.31D-02 RLast= 5.52D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Use linear search instead of GDIIS. DSYEVD returned Info= 553 IAlg= 4 N= 276 NDim= 276 NE2= 19648662 trying DSYEV. Eigenvalues --- 0.00277 0.00343 0.00354 0.00438 0.00458 Eigenvalues --- 0.00474 0.00517 0.00538 0.00545 0.00643 Eigenvalues --- 0.00652 0.00710 0.00716 0.00725 0.00874 Eigenvalues --- 0.00884 0.00967 0.01061 0.01186 0.01391 Eigenvalues --- 0.01438 0.01467 0.01522 0.01541 0.01567 Eigenvalues --- 0.01587 0.01625 0.01769 0.01873 0.02036 Eigenvalues --- 0.02088 0.02102 0.02130 0.02137 0.02149 Eigenvalues --- 0.02165 0.02168 0.02180 0.02195 0.02282 Eigenvalues --- 0.02327 0.02495 0.02549 0.02630 0.03205 Eigenvalues --- 0.03401 0.03473 0.03590 0.03821 0.04023 Eigenvalues --- 0.04061 0.04127 0.04157 0.04195 0.04233 Eigenvalues --- 0.04292 0.04572 0.04631 0.04701 0.04885 Eigenvalues --- 0.04934 0.05038 0.05069 0.05084 0.05159 Eigenvalues --- 0.05303 0.05437 0.05478 0.05544 0.05579 Eigenvalues --- 0.05589 0.05616 0.05663 0.05671 0.05686 Eigenvalues --- 0.05730 0.05750 0.05804 0.05824 0.05827 Eigenvalues --- 0.05837 0.05934 0.06058 0.06394 0.06839 Eigenvalues --- 0.07040 0.07054 0.07073 0.07081 0.07085 Eigenvalues --- 0.07103 0.07118 0.07130 0.07158 0.07196 Eigenvalues --- 0.07212 0.07242 0.07254 0.07316 0.07428 Eigenvalues --- 0.07513 0.07655 0.08205 0.08251 0.08424 Eigenvalues --- 0.08654 0.08950 0.09262 0.09546 0.09698 Eigenvalues --- 0.09757 0.09948 0.10481 0.10953 0.11051 Eigenvalues --- 0.11348 0.11655 0.12251 0.13251 0.13643 Eigenvalues --- 0.15513 0.15793 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16019 0.16123 0.16699 Eigenvalues --- 0.17126 0.17686 0.18823 0.19217 0.19391 Eigenvalues --- 0.19906 0.20194 0.20328 0.20816 0.21920 Eigenvalues --- 0.23467 0.23480 0.23507 0.23546 0.24101 Eigenvalues --- 0.24361 0.24761 0.24946 0.24979 0.24982 Eigenvalues --- 0.24987 0.24992 0.24994 0.24999 0.24999 Eigenvalues --- 0.25002 0.25126 0.25656 0.25973 0.27116 Eigenvalues --- 0.27191 0.27367 0.28279 0.28554 0.28687 Eigenvalues --- 0.29018 0.29235 0.29970 0.30129 0.30468 Eigenvalues --- 0.30474 0.30482 0.30636 0.30689 0.31059 Eigenvalues --- 0.31300 0.31419 0.31493 0.31934 0.31944 Eigenvalues --- 0.31972 0.32096 0.32178 0.33352 0.33459 Eigenvalues --- 0.33677 0.33692 0.33789 0.33803 0.34002 Eigenvalues --- 0.34027 0.34105 0.34115 0.34152 0.34157 Eigenvalues --- 0.34159 0.34194 0.34209 0.34222 0.34241 Eigenvalues --- 0.34250 0.34253 0.34260 0.34271 0.34277 Eigenvalues --- 0.34298 0.34308 0.34315 0.34325 0.34374 Eigenvalues --- 0.34396 0.34403 0.34407 0.34412 0.34438 Eigenvalues --- 0.34458 0.34475 0.34475 0.34485 0.34489 Eigenvalues --- 0.34518 0.34590 0.34687 0.34770 0.34783 Eigenvalues --- 0.34827 0.34855 0.34887 0.34908 0.34921 Eigenvalues --- 0.34929 0.35061 0.37151 0.37608 0.39233 Eigenvalues --- 0.40007 0.40233 0.41521 0.41967 0.44028 Eigenvalues --- 0.44104 0.44575 0.45042 0.45415 0.46384 Eigenvalues --- 0.46658 0.46747 0.47388 0.54023 0.57055 Eigenvalues --- 0.57719 0.58754 0.59289 0.98872 1.02087 Eigenvalues --- 1.03537 RFO step: Lambda=-1.02838823D-02 EMin= 2.77070403D-03 Quartic linear search produced a step of -0.40739. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.19775587 RMS(Int)= 0.00308641 Iteration 2 RMS(Cart)= 0.02445845 RMS(Int)= 0.00007424 Iteration 3 RMS(Cart)= 0.00020121 RMS(Int)= 0.00005849 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82611 0.00051 -0.00024 -0.00073 -0.00096 2.82515 R2 2.83159 -0.00242 -0.00219 -0.00032 -0.00252 2.82906 R3 2.84305 -0.00588 -0.00207 -0.00263 -0.00469 2.83836 R4 3.92204 0.00611 0.00420 0.01003 0.01422 3.93626 R5 2.79576 -0.00020 0.00242 -0.00258 -0.00017 2.79559 R6 2.81608 -0.00061 0.00103 -0.00119 -0.00018 2.81590 R7 2.81503 -0.00092 -0.00023 -0.00056 -0.00079 2.81424 R8 4.25024 0.00079 0.00537 -0.00284 0.00255 4.25279 R9 2.49858 0.00425 0.00452 -0.00273 0.00179 2.50037 R10 3.40207 0.00235 0.00418 0.00054 0.00472 3.40679 R11 2.52913 0.00138 0.00104 -0.00067 0.00038 2.52951 R12 3.39513 0.00384 0.00162 0.00121 0.00284 3.39796 R13 2.66804 0.00327 0.00325 -0.00116 0.00208 2.67013 R14 2.65656 0.00206 -0.00013 0.00151 0.00139 2.65795 R15 2.62092 0.00019 0.00038 -0.00006 0.00033 2.62125 R16 2.84377 -0.00087 0.00076 -0.00300 -0.00224 2.84153 R17 2.05850 -0.00003 -0.00007 0.00000 -0.00006 2.05843 R18 2.64935 -0.00054 -0.00043 -0.00026 -0.00069 2.64866 R19 2.62568 -0.00107 -0.00105 0.00008 -0.00097 2.62470 R20 2.85175 -0.00007 -0.00019 0.00004 -0.00015 2.85160 R21 2.05919 0.00010 -0.00006 0.00014 0.00009 2.05928 R22 2.64499 -0.00019 -0.00051 0.00030 -0.00021 2.64478 R23 2.86592 -0.00177 -0.00420 0.00174 -0.00246 2.86346 R24 2.07653 -0.00210 -0.00211 -0.00049 -0.00260 2.07393 R25 2.07038 0.00027 0.00003 0.00039 0.00042 2.07080 R26 2.06789 0.00023 -0.00002 0.00027 0.00026 2.06814 R27 2.88832 0.00153 0.00019 -0.00009 0.00013 2.88845 R28 2.89989 -0.00015 -0.00036 -0.00008 -0.00044 2.89945 R29 2.06399 -0.00022 -0.00032 0.00018 -0.00014 2.06386 R30 2.08312 0.00006 -0.00019 0.00020 0.00001 2.08313 R31 2.90239 0.00032 -0.00026 0.00070 0.00044 2.90283 R32 2.07171 0.00008 -0.00004 0.00008 0.00004 2.07175 R33 2.06860 -0.00002 -0.00005 0.00006 0.00001 2.06862 R34 2.07250 0.00006 0.00005 0.00004 0.00009 2.07259 R35 2.07603 0.00006 0.00012 -0.00001 0.00011 2.07614 R36 2.06786 -0.00105 -0.00074 0.00001 -0.00073 2.06713 R37 2.06307 -0.00686 -0.00088 -0.00471 -0.00559 2.05747 R38 2.06428 -0.00177 -0.00403 0.00461 0.00058 2.06486 R39 2.91295 -0.00212 -0.00072 -0.00078 -0.00151 2.91144 R40 2.06612 -0.00087 -0.00020 -0.00052 -0.00071 2.06541 R41 2.06485 0.00044 0.00002 0.00035 0.00037 2.06522 R42 2.91369 -0.00249 -0.00024 -0.00102 -0.00126 2.91243 R43 2.06621 0.00012 -0.00001 0.00006 0.00005 2.06626 R44 2.06645 0.00020 0.00000 0.00017 0.00016 2.06662 R45 2.06504 0.00007 0.00006 0.00002 0.00008 2.06512 R46 2.05987 -0.00061 -0.00033 -0.00031 -0.00064 2.05922 R47 2.90840 0.00050 -0.00030 0.00013 -0.00016 2.90825 R48 2.06564 0.00029 0.00019 0.00013 0.00032 2.06596 R49 2.06132 0.00000 -0.00063 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-3.11908 D208 3.11511 -0.00055 -0.00440 0.00208 -0.00232 3.11279 D209 0.01056 -0.00021 -0.00152 0.00109 -0.00043 0.01013 D210 -3.12942 0.00049 0.00397 -0.00099 0.00298 -3.12643 D211 0.02248 0.00035 0.00343 -0.00216 0.00127 0.02376 D212 -0.02477 0.00015 0.00110 -0.00001 0.00110 -0.02368 D213 3.12712 0.00001 0.00057 -0.00118 -0.00061 3.12651 D214 -0.49004 -0.00014 -0.00287 0.00393 0.00106 -0.48899 D215 -2.59329 -0.00024 -0.00363 0.00436 0.00073 -2.59256 D216 1.59959 -0.00010 -0.00253 0.00365 0.00113 1.60072 D217 2.68977 0.00021 0.00009 0.00292 0.00301 2.69278 D218 0.58652 0.00011 -0.00067 0.00335 0.00268 0.58920 D219 -1.50378 0.00024 0.00044 0.00264 0.00308 -1.50070 D220 0.00545 0.00026 0.00238 -0.00036 0.00202 0.00748 D221 3.11557 0.00076 0.00716 -0.00243 0.00473 3.12030 D222 -3.12588 0.00013 0.00185 -0.00152 0.00032 -3.12555 D223 -0.01576 0.00062 0.00662 -0.00359 0.00304 -0.01273 D224 3.05782 -0.00056 -0.00355 0.00593 0.00238 3.06020 D225 -0.04095 -0.00097 -0.00840 0.00306 -0.00534 -0.04629 D226 -0.05300 -0.00098 -0.00818 0.00794 -0.00023 -0.05323 D227 3.13141 -0.00139 -0.01303 0.00508 -0.00795 3.12347 D228 2.26331 -0.00044 -0.00148 -0.00229 -0.00378 2.25953 D229 0.15504 -0.00020 -0.00008 -0.00307 -0.00315 0.15189 D230 -1.94949 -0.00015 -0.00036 -0.00260 -0.00297 -1.95245 D231 -0.91028 0.00003 0.00335 -0.00439 -0.00104 -0.91132 D232 -3.01855 0.00027 0.00475 -0.00517 -0.00041 -3.01897 D233 1.16011 0.00032 0.00447 -0.00471 -0.00023 1.15988 D234 -0.83792 0.00563 0.03707 -0.07144 -0.03430 -0.87221 D235 1.39363 -0.00463 0.02466 -0.06116 -0.03633 1.35729 D236 -2.81215 -0.00857 0.03739 -0.08971 -0.05256 -2.86471 D237 1.85716 0.00970 -0.00278 0.04492 0.04219 1.89934 D238 -3.09791 0.00787 -0.00595 0.04224 0.03631 -3.06160 D239 0.24544 0.00750 -0.00458 0.04396 0.03934 0.28478 D240 -1.60468 0.00806 -0.00476 0.04332 0.03852 -1.56616 D241 2.50117 -0.01050 -0.03051 0.01774 -0.01252 2.48866 D242 -0.67055 -0.02005 -0.06422 -0.01218 -0.07655 -0.74711 D243 0.25255 0.00413 -0.00767 0.00096 -0.00655 0.24600 D244 -2.91918 -0.00542 -0.04139 -0.02896 -0.07058 -2.98976 D245 -1.76231 0.00535 -0.02908 0.04072 0.01183 -1.75048 D246 1.34915 -0.00420 -0.06279 0.01080 -0.05221 1.29694 D247 3.07654 -0.00747 0.00069 -0.00838 -0.00748 3.06906 D248 -1.09667 -0.00759 0.00380 -0.01249 -0.00848 -1.10515 D249 0.97515 -0.00726 0.00598 -0.01328 -0.00707 0.96808 D250 -0.96773 0.00808 -0.00395 0.00728 0.00325 -0.96448 D251 1.14224 0.00796 -0.00084 0.00317 0.00225 1.14449 D252 -3.06912 0.00830 0.00134 0.00238 0.00366 -3.06546 D253 0.99996 -0.00074 0.00146 -0.00815 -0.00684 0.99312 D254 3.10993 -0.00086 0.00456 -0.01226 -0.00783 3.10209 D255 -1.10143 -0.00053 0.00675 -0.01305 -0.00642 -1.10786 D256 -2.84482 -0.00215 -0.04899 0.02661 -0.02302 -2.86784 D257 0.26754 -0.01138 -0.08368 -0.00174 -0.08478 0.18276 D258 2.59654 -0.00319 -0.04422 0.04788 0.00362 2.60016 D259 -1.50149 -0.00291 -0.06253 0.06616 0.00368 -1.49780 D260 0.59158 -0.00274 -0.05443 0.05795 0.00350 0.59507 D261 -0.16091 -0.00261 -0.03164 0.01219 -0.01956 -0.18047 D262 2.91731 0.00265 0.00488 0.02979 0.03450 2.95181 D263 -2.30331 -0.00475 -0.02739 0.00528 -0.02190 -2.32522 D264 0.77491 0.00051 0.00914 0.02288 0.03216 0.80707 D265 1.85709 -0.00265 -0.03017 0.01652 -0.01366 1.84343 D266 -1.34788 0.00261 0.00635 0.03411 0.04041 -1.30747 D267 -1.04950 -0.00035 0.00942 -0.01522 -0.00585 -1.05536 D268 1.04710 -0.00118 0.01258 -0.02372 -0.01118 1.03592 D269 3.13026 -0.00106 0.01097 -0.02045 -0.00953 3.12073 D270 1.04594 0.00225 -0.00554 0.01125 0.00574 1.05168 D271 -3.14064 0.00141 -0.00238 0.00274 0.00041 -3.14023 D272 -1.05748 0.00154 -0.00399 0.00602 0.00206 -1.05542 D273 -3.13336 -0.00040 0.00272 -0.00943 -0.00671 -3.14006 D274 -1.03675 -0.00123 0.00588 -0.01794 -0.01203 -1.04879 D275 1.04641 -0.00111 0.00427 -0.01466 -0.01038 1.03602 D276 -3.11231 -0.00287 0.00007 -0.03693 -0.03694 3.13394 D277 -0.03396 0.00248 0.03647 -0.01955 0.01700 -0.01696 D278 0.63186 -0.00011 0.00314 -0.00816 -0.00503 0.62683 D279 2.68911 -0.00016 0.00377 -0.00834 -0.00456 2.68454 D280 -1.45704 0.00045 0.00465 -0.00775 -0.00309 -1.46014 D281 -3.12185 -0.00013 -0.00032 0.00047 0.00015 -3.12169 D282 -1.03132 -0.00017 -0.00061 0.00076 0.00015 -1.03117 D283 1.07573 -0.00016 0.00027 -0.00015 0.00012 1.07585 D284 -1.10187 0.00000 -0.00101 0.00175 0.00074 -1.10113 D285 0.98866 -0.00004 -0.00130 0.00203 0.00073 0.98939 D286 3.09571 -0.00003 -0.00042 0.00112 0.00070 3.09641 D287 1.06445 0.00020 -0.00025 0.00146 0.00121 1.06565 D288 -3.12821 0.00016 -0.00055 0.00175 0.00120 -3.12700 D289 -1.02116 0.00017 0.00033 0.00084 0.00117 -1.01999 D290 -1.07971 -0.00018 -0.00461 0.01008 0.00547 -1.07423 D291 1.03333 -0.00019 -0.00463 0.01016 0.00552 1.03885 D292 3.11976 -0.00020 -0.00423 0.00972 0.00549 3.12525 D293 -3.13790 0.00031 -0.00240 0.00964 0.00724 -3.13067 D294 -1.02487 0.00030 -0.00243 0.00971 0.00728 -1.01758 D295 1.06156 0.00029 -0.00203 0.00928 0.00725 1.06881 D296 0.97611 0.00016 -0.00369 0.01026 0.00658 0.98268 D297 3.08914 0.00015 -0.00371 0.01034 0.00662 3.09577 D298 -1.10761 0.00014 -0.00331 0.00990 0.00659 -1.10102 Item Value Threshold Converged? Maximum Force 0.034557 0.000450 NO RMS Force 0.003577 0.000300 NO Maximum Displacement 1.302580 0.001800 NO RMS Displacement 0.218985 0.001200 NO Predicted change in Energy=-7.512727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 09:49:13 2015, MaxMem= 5426380800 cpu: 7.9 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.01D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.617896 -0.469121 -1.056495 2 7 0 -1.392607 -2.740505 0.381886 3 8 0 -0.199298 1.032464 1.141287 4 8 0 -2.493481 -0.404923 1.558900 5 6 0 -0.618833 2.089727 0.465353 6 6 0 -0.476764 3.359972 1.067667 7 6 0 -0.905753 4.489975 0.387133 8 1 0 -0.801519 5.462455 0.866654 9 6 0 -1.475447 4.419368 -0.891530 10 6 0 -1.594774 3.163834 -1.473367 11 1 0 -2.035896 3.076932 -2.466016 12 6 0 -1.182817 1.996832 -0.819797 13 6 0 0.116043 3.427031 2.447924 14 1 0 1.140565 3.033892 2.463702 15 1 0 -0.457868 2.808307 3.146943 16 6 0 -1.014249 -1.694773 -1.815260 17 6 0 -0.801491 -2.942952 -0.959052 18 1 0 0.131374 4.455153 2.822721 19 6 0 -1.933267 5.669409 -1.602086 20 1 0 -2.659724 6.227705 -1.000015 21 1 0 -2.407308 5.431900 -2.559775 22 1 0 -1.095067 6.347158 -1.804514 23 6 0 -1.456731 0.681102 -1.519717 24 1 0 -1.299146 0.810841 -2.599233 25 1 0 -2.502572 0.390667 -1.383944 26 6 0 0.812680 -0.196541 -1.424107 27 1 0 1.463163 -0.567617 -0.633796 28 1 0 0.944539 0.887422 -1.463887 29 6 0 1.081485 -0.880976 -2.777973 30 1 0 1.954646 -1.533648 -2.699332 31 1 0 1.294406 -0.145618 -3.557888 32 6 0 -0.193855 -1.679330 -3.111742 33 1 0 0.022478 -2.693838 -3.457481 34 1 0 -0.762468 -1.186063 -3.905055 35 1 0 -2.083237 -1.614776 -2.024187 36 1 0 -1.320559 -3.776873 -1.459360 37 6 0 0.648652 -3.360254 -0.671672 38 1 0 1.049924 -3.961712 -1.491109 39 1 0 1.298310 -2.493405 -0.553571 40 6 0 0.581099 -4.124827 0.662238 41 1 0 0.718396 -5.200013 0.519623 42 1 0 1.356503 -3.773998 1.344520 43 6 0 -0.817259 -3.833403 1.215542 44 1 0 -0.812705 -3.517177 2.259000 45 1 0 -1.460625 -4.718441 1.113976 46 6 0 -2.874398 -2.884872 0.417492 47 1 0 -3.156543 -3.775537 -0.163267 48 1 0 -3.118487 -3.086260 1.466574 49 6 0 -3.688404 -1.699042 -0.015852 50 6 0 -4.666419 -1.787794 -1.005110 51 1 0 -4.790039 -2.724680 -1.547090 52 6 0 -5.493234 -0.704341 -1.298095 53 6 0 -5.321855 0.467435 -0.552613 54 1 0 -5.968545 1.319319 -0.757959 55 6 0 -4.350352 0.597685 0.438226 56 6 0 -3.504172 -0.499233 0.686348 57 6 0 -6.572297 -0.805709 -2.348476 58 1 0 -6.311542 -1.540284 -3.117456 59 1 0 -6.738654 0.156574 -2.843612 60 1 0 -7.528216 -1.117057 -1.908952 61 6 0 -4.166307 1.876364 1.208989 62 1 0 -4.151898 1.683941 2.287174 63 1 0 -4.972554 2.583580 0.991622 64 1 0 -3.212797 2.355143 0.960035 65 8 0 0.378620 -1.420533 2.016955 66 6 0 1.319343 -1.102636 2.959873 67 6 0 2.257182 0.028990 2.529861 68 8 0 2.693742 0.897207 3.246097 69 8 0 2.636553 -0.125890 1.260062 70 6 0 3.753839 0.627758 0.816551 71 6 0 4.451696 -0.208260 -0.256864 72 8 0 4.202613 -1.360575 -0.505799 73 8 0 5.365951 0.524894 -0.883830 74 6 0 6.150305 -0.093409 -1.938729 75 1 0 5.492805 -0.789017 -2.467867 76 6 0 6.571583 1.039825 -2.855940 77 1 0 7.154186 0.639336 -3.691434 78 1 0 5.697848 1.559572 -3.259369 79 1 0 7.192508 1.761677 -2.315650 80 6 0 7.323727 -0.843755 -1.328767 81 1 0 7.979228 -0.152862 -0.788307 82 1 0 6.977514 -1.619511 -0.640829 83 1 0 7.904483 -1.323058 -2.123061 84 13 0 -0.800753 -0.661921 1.009465 85 6 0 0.711673 -0.827394 4.329048 86 1 0 1.478849 -0.646843 5.086790 87 1 0 0.057155 0.048725 4.277224 88 1 0 0.114188 -1.694380 4.626282 89 6 0 3.319046 2.016759 0.353511 90 1 0 2.611306 1.952500 -0.479933 91 1 0 2.832156 2.541850 1.183237 92 1 0 4.190935 2.592256 0.035283 93 1 0 1.999416 -1.966744 3.077997 94 1 0 4.458759 0.728320 1.650368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1033416 0.0593859 0.0523006 Leave Link 202 at Sun May 3 09:49:13 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6742.9705959158 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1141916052 Hartrees. Nuclear repulsion after empirical dispersion term = 6742.8564043106 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5352 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.85D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 414 GePol: Fraction of low-weight points (<1% of avg) = 7.74% GePol: Cavity surface area = 675.688 Ang**2 GePol: Cavity volume = 861.026 Ang**3 Leave Link 301 at Sun May 3 09:49:13 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6098 NPtTot= 779432 NUsed= 823353 NTot= 823385 NSgBfM= 797 797 797 797 797 NAtAll= 94 94. Leave Link 302 at Sun May 3 09:49:16 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 09:49:16 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.24543713106 Leave Link 401 at Sun May 3 09:49:34 2015, MaxMem= 5426380800 cpu: 215.4 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822494 words used for storage of precomputed grid. IEnd= 3081410 IEndB= 3081410 NGot= 5426380800 MDV= 5424058213 LenX= 5424058213 LenY= 5423316031 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.53612456662 DIIS: error= 3.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.53612456662 IErMin= 1 ErrMin= 3.99D-03 ErrMax= 3.99D-03 EMaxC= 1.00D-01 BMatC= 5.00D-02 BMatP= 5.00D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.99D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.373 Goal= None Shift= 0.000 GapD= 0.373 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.18D-04 MaxDP=3.16D-02 OVMax= 3.06D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.66D-04 CP: 9.99D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61656391233 Delta-E= -0.080439345709 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.61656391233 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 1.99D-03 BMatP= 5.00D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.167D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.165D+00 0.116D+01 Gap= 0.328 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=1.51D-02 DE=-8.04D-02 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 8.25D-05 CP: 9.99D-01 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62130241080 Delta-E= -0.004738498461 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62130241080 IErMin= 3 ErrMin= 4.32D-04 ErrMax= 4.32D-04 EMaxC= 1.00D-01 BMatC= 4.08D-04 BMatP= 1.99D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: -0.721D-01 0.395D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.718D-01 0.393D+00 0.678D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=4.93D-03 DE=-4.74D-03 OVMax= 3.66D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.07D-05 CP: 9.99D-01 1.18D+00 9.76D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62160932506 Delta-E= -0.000306914260 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62160932506 IErMin= 4 ErrMin= 3.49D-04 ErrMax= 3.49D-04 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 4.08D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: 0.164D-02-0.688D-01 0.352D+00 0.715D+00 Coeff-En: 0.000D+00 0.000D+00 0.193D-01 0.981D+00 Coeff: 0.164D-02-0.685D-01 0.351D+00 0.716D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=1.06D-03 DE=-3.07D-04 OVMax= 2.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.38D-06 CP: 9.99D-01 1.19D+00 1.09D+00 9.59D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62172765430 Delta-E= -0.000118329244 Rises=F Damp=F DIIS: error= 9.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62172765430 IErMin= 5 ErrMin= 9.71D-05 ErrMax= 9.71D-05 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.32D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-02-0.630D-01 0.941D-01 0.311D+00 0.652D+00 Coeff: 0.657D-02-0.630D-01 0.941D-01 0.311D+00 0.652D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=6.00D-04 DE=-1.18D-04 OVMax= 1.06D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.98D-06 CP: 9.99D-01 1.19D+00 1.12D+00 9.73D-01 9.22D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62173898737 Delta-E= -0.000011333070 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62173898737 IErMin= 6 ErrMin= 4.84D-05 ErrMax= 4.84D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.113D-01-0.237D-01-0.458D-02 0.230D+00 0.807D+00 Coeff: 0.202D-02-0.113D-01-0.237D-01-0.458D-02 0.230D+00 0.807D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=2.02D-04 DE=-1.13D-05 OVMax= 7.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 9.99D-01 1.19D+00 1.12D+00 9.90D-01 1.03D+00 CP: 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62174120028 Delta-E= -0.000002212910 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62174120028 IErMin= 7 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03 0.657D-02-0.243D-01-0.539D-01-0.272D-01 0.293D+00 Coeff-Com: 0.806D+00 Coeff: -0.367D-03 0.657D-02-0.243D-01-0.539D-01-0.272D-01 0.293D+00 Coeff: 0.806D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=1.66D-04 DE=-2.21D-06 OVMax= 3.84D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.43D-07 CP: 9.99D-01 1.19D+00 1.12D+00 1.00D+00 1.09D+00 CP: 1.30D+00 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62174163345 Delta-E= -0.000000433174 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62174163345 IErMin= 8 ErrMin= 6.22D-06 ErrMax= 6.22D-06 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-03 0.446D-02-0.554D-02-0.201D-01-0.466D-01-0.191D-01 Coeff-Com: 0.298D+00 0.789D+00 Coeff: -0.472D-03 0.446D-02-0.554D-02-0.201D-01-0.466D-01-0.191D-01 Coeff: 0.298D+00 0.789D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=3.76D-05 DE=-4.33D-07 OVMax= 1.63D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.44D-07 CP: 9.99D-01 1.19D+00 1.12D+00 1.00D+00 1.10D+00 CP: 1.36D+00 1.17D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62174170579 Delta-E= -0.000000072334 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62174170579 IErMin= 9 ErrMin= 2.24D-06 ErrMax= 2.24D-06 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-04 0.769D-04 0.225D-02 0.325D-02-0.586D-02-0.470D-01 Coeff-Com: -0.547D-01 0.174D+00 0.928D+00 Coeff: -0.580D-04 0.769D-04 0.225D-02 0.325D-02-0.586D-02-0.470D-01 Coeff: -0.547D-01 0.174D+00 0.928D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=1.21D-05 DE=-7.23D-08 OVMax= 7.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 9.99D-01 1.19D+00 1.12D+00 1.00D+00 1.10D+00 CP: 1.37D+00 1.23D+00 1.27D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62174171549 Delta-E= -0.000000009701 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62174171549 IErMin=10 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-04-0.619D-03 0.185D-02 0.442D-02 0.408D-02-0.186D-01 Coeff-Com: -0.680D-01-0.347D-01 0.430D+00 0.681D+00 Coeff: 0.422D-04-0.619D-03 0.185D-02 0.442D-02 0.408D-02-0.186D-01 Coeff: -0.680D-01-0.347D-01 0.430D+00 0.681D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.17D-08 MaxDP=1.62D-05 DE=-9.70D-09 OVMax= 1.85D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 9.99D-01 1.19D+00 1.12D+00 1.00D+00 1.10D+00 CP: 1.37D+00 1.23D+00 1.32D+00 1.23D+00 9.78D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62174171675 Delta-E= -0.000000001266 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62174171675 IErMin=11 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-04-0.272D-03 0.466D-03 0.139D-02 0.255D-02-0.112D-02 Coeff-Com: -0.211D-01-0.406D-01 0.500D-01 0.294D+00 0.715D+00 Coeff: 0.258D-04-0.272D-03 0.466D-03 0.139D-02 0.255D-02-0.112D-02 Coeff: -0.211D-01-0.406D-01 0.500D-01 0.294D+00 0.715D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=2.65D-06 DE=-1.27D-09 OVMax= 6.18D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 9.99D-01 1.19D+00 1.12D+00 1.00D+00 1.10D+00 CP: 1.37D+00 1.23D+00 1.32D+00 1.28D+00 1.05D+00 CP: 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62174171708 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.62174171708 IErMin=12 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-05 0.110D-04-0.159D-03-0.284D-03 0.220D-03 0.292D-02 Coeff-Com: 0.445D-02-0.881D-02-0.594D-01-0.173D-01 0.255D+00 0.823D+00 Coeff: 0.187D-05 0.110D-04-0.159D-03-0.284D-03 0.220D-03 0.292D-02 Coeff: 0.445D-02-0.881D-02-0.594D-01-0.173D-01 0.255D+00 0.823D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=5.82D-07 DE=-3.26D-10 OVMax= 2.04D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.81D-09 CP: 9.99D-01 1.19D+00 1.12D+00 1.00D+00 1.10D+00 CP: 1.37D+00 1.23D+00 1.33D+00 1.28D+00 1.12D+00 CP: 1.18D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62174171707 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2241.62174171708 IErMin=13 ErrMin= 3.88D-08 ErrMax= 3.88D-08 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-05 0.349D-04-0.123D-03-0.284D-03-0.188D-03 0.146D-02 Coeff-Com: 0.442D-02 0.490D-03-0.328D-01-0.396D-01 0.396D-01 0.367D+00 Coeff-Com: 0.660D+00 Coeff: -0.197D-05 0.349D-04-0.123D-03-0.284D-03-0.188D-03 0.146D-02 Coeff: 0.442D-02 0.490D-03-0.328D-01-0.396D-01 0.396D-01 0.367D+00 Coeff: 0.660D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=7.89D-07 DE= 9.09D-12 OVMax= 4.56D-07 Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -2241.62174172 A.U. after 13 cycles Convg = 0.4148D-08 -V/T = 2.0049 KE= 2.230749978049D+03 PE=-1.872765287579D+04 EE= 7.512424751711D+03 Leave Link 502 at Sun May 3 10:00:04 2015, MaxMem= 5426380800 cpu: 7497.0 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 221 Leave Link 701 at Sun May 3 10:00:23 2015, MaxMem= 5426380800 cpu: 222.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 10:00:23 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 10:03:43 2015, MaxMem= 5426380800 cpu: 2401.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 8.82644470D-01-1.83999671D+00-3.59369083D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000519136 0.000492129 0.000585405 2 7 0.000093052 -0.000096646 -0.000445407 3 8 -0.000367831 -0.003500099 -0.000581030 4 8 -0.000552109 0.001086910 0.000329675 5 6 -0.000531929 0.000875864 0.001469174 6 6 -0.001064285 0.000805893 -0.000066602 7 6 0.000472997 0.000199303 0.000027466 8 1 -0.000075598 -0.000105692 -0.000027863 9 6 0.000077015 -0.000357952 0.000063003 10 6 -0.000106472 0.000241476 0.000023635 11 1 -0.000030843 0.000046523 0.000031854 12 6 0.000945793 0.000719048 0.000755117 13 6 -0.001011154 0.000488334 -0.000081121 14 1 0.001556536 0.000372057 -0.000702155 15 1 0.000068558 -0.000020140 -0.000158393 16 6 0.000057960 0.000463553 0.000656884 17 6 0.000103717 0.000602611 0.000157227 18 1 -0.000074176 0.000122245 0.000031983 19 6 -0.000065658 -0.000071455 0.000125321 20 1 -0.000019361 -0.000022035 -0.000036101 21 1 -0.000038490 0.000035094 -0.000011542 22 1 -0.000006108 0.000009282 0.000047707 23 6 -0.000753463 -0.000057784 -0.001331120 24 1 -0.000243027 -0.000244993 0.000071524 25 1 -0.000569277 0.000344235 -0.000224593 26 6 -0.000918694 0.002058834 0.000150983 27 1 -0.000524231 0.000376681 0.000104117 28 1 0.000280836 -0.001402110 0.000334592 29 6 -0.000128000 -0.000027925 -0.000227932 30 1 -0.000083172 -0.000269107 -0.000104487 31 1 -0.000298878 -0.000109608 -0.000195939 32 6 0.000034616 0.000139304 -0.000187432 33 1 0.000002531 -0.000065094 -0.000018035 34 1 -0.000006217 0.000096318 -0.000051441 35 1 -0.000296576 -0.000188456 -0.000144737 36 1 -0.000272620 -0.000107077 0.000320168 37 6 -0.000121307 -0.000189491 -0.000091250 38 1 -0.000007754 0.000006160 -0.000008849 39 1 0.000231585 -0.000847534 -0.000107004 40 6 -0.000209448 -0.000503029 0.000278315 41 1 0.000186856 0.000025801 0.000252156 42 1 0.000087960 0.000397497 -0.000226665 43 6 -0.000500473 0.000366414 -0.000665858 44 1 0.000260707 -0.000163785 0.000214556 45 1 0.000144391 0.000085975 0.000260208 46 6 -0.000166968 -0.000358486 0.000092652 47 1 -0.000195977 -0.000289261 -0.000016812 48 1 -0.000078905 -0.000105589 0.000016761 49 6 0.000288564 -0.000140012 -0.000740570 50 6 0.000071885 -0.000114510 -0.000070319 51 1 0.000025246 -0.000028958 -0.000062379 52 6 -0.000228993 -0.000020036 -0.000038774 53 6 0.000198221 0.000136768 -0.000164404 54 1 -0.000027249 0.000019907 0.000072401 55 6 0.000484050 0.000270276 -0.000013129 56 6 0.000139712 -0.000109100 -0.000597177 57 6 0.000057429 -0.000225150 0.000305141 58 1 0.000028355 0.000004298 -0.000095434 59 1 -0.000006834 0.000005032 -0.000081939 60 1 -0.000079086 0.000096785 -0.000035433 61 6 0.000092708 -0.000015997 -0.000270928 62 1 0.000029720 0.000025393 -0.000010247 63 1 0.000004188 -0.000020665 0.000085593 64 1 0.000375955 -0.000072797 -0.000197916 65 8 0.001480653 -0.007498329 0.002943674 66 6 -0.003389087 -0.001062775 -0.005610999 67 6 0.000835683 0.001033104 -0.003005585 68 8 -0.000523592 -0.002512118 -0.001047166 69 8 -0.003920906 -0.006236345 0.005970345 70 6 0.000942245 0.005196324 -0.002785193 71 6 0.004376681 0.004664379 0.000666492 72 8 -0.000017133 -0.000754498 0.000170527 73 8 -0.001037582 -0.001367955 -0.000488479 74 6 0.000064919 0.000299446 0.000322770 75 1 0.000054931 -0.000069657 -0.000163004 76 6 -0.000088716 0.000063257 0.000219593 77 1 0.000070235 0.000011642 -0.000094115 78 1 -0.000005612 -0.000068440 0.000003772 79 1 -0.000014889 0.000016098 -0.000015774 80 6 0.000134185 0.000287529 -0.000396130 81 1 0.000100567 -0.000169064 -0.000131885 82 1 0.000005480 -0.000196150 -0.000021592 83 1 -0.000035066 -0.000012683 -0.000011485 84 13 0.005353847 0.003825434 0.001352663 85 6 0.002201046 0.003475615 -0.000650061 86 1 -0.000253160 -0.000086797 0.000447210 87 1 0.000397974 0.000272137 -0.000872424 88 1 0.000160621 0.000081218 -0.000125879 89 6 -0.000757142 0.001398209 0.000675125 90 1 -0.001038605 -0.000999810 -0.001107256 91 1 -0.000545496 -0.002019209 0.003064239 92 1 0.000095737 0.000478501 0.000218247 93 1 -0.000922230 0.000227857 0.001853005 94 1 -0.000984709 0.000557652 -0.000153235 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498329 RMS 0.001242487 Leave Link 716 at Sun May 3 10:03:43 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008219184 RMS 0.000932621 Search for a local minimum. Step number 7 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .93262D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -4.21D-03 DEPred=-7.51D-03 R= 5.61D-01 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 2.1213D-01 7.2020D-01 Trust test= 5.61D-01 RLast= 2.40D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00305 0.00348 0.00424 0.00459 Eigenvalues --- 0.00474 0.00517 0.00538 0.00561 0.00642 Eigenvalues --- 0.00652 0.00705 0.00711 0.00724 0.00859 Eigenvalues --- 0.00954 0.00968 0.01067 0.01154 0.01238 Eigenvalues --- 0.01432 0.01477 0.01529 0.01534 0.01571 Eigenvalues --- 0.01577 0.01650 0.01772 0.01963 0.02032 Eigenvalues --- 0.02094 0.02109 0.02130 0.02138 0.02150 Eigenvalues --- 0.02166 0.02168 0.02181 0.02198 0.02300 Eigenvalues --- 0.02374 0.02523 0.02626 0.02638 0.03209 Eigenvalues --- 0.03429 0.03467 0.03801 0.03832 0.04040 Eigenvalues --- 0.04063 0.04155 0.04187 0.04196 0.04285 Eigenvalues --- 0.04308 0.04579 0.04692 0.04724 0.04885 Eigenvalues --- 0.04943 0.05041 0.05069 0.05076 0.05162 Eigenvalues --- 0.05374 0.05444 0.05546 0.05576 0.05587 Eigenvalues --- 0.05632 0.05663 0.05664 0.05685 0.05709 Eigenvalues --- 0.05738 0.05769 0.05823 0.05827 0.05834 Eigenvalues --- 0.05851 0.05931 0.06121 0.06372 0.06835 Eigenvalues --- 0.07050 0.07056 0.07077 0.07081 0.07093 Eigenvalues --- 0.07104 0.07121 0.07123 0.07162 0.07201 Eigenvalues --- 0.07237 0.07254 0.07275 0.07416 0.07526 Eigenvalues --- 0.07664 0.07746 0.08203 0.08268 0.08347 Eigenvalues --- 0.08741 0.09126 0.09297 0.09536 0.09698 Eigenvalues --- 0.09771 0.09977 0.10590 0.11008 0.11093 Eigenvalues --- 0.11357 0.11797 0.12259 0.13256 0.13575 Eigenvalues --- 0.15511 0.15832 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16017 0.16051 0.16109 0.16721 Eigenvalues --- 0.17106 0.18773 0.19202 0.19378 0.19748 Eigenvalues --- 0.19962 0.20304 0.20392 0.21108 0.21943 Eigenvalues --- 0.23467 0.23480 0.23505 0.23543 0.24112 Eigenvalues --- 0.24378 0.24817 0.24953 0.24978 0.24986 Eigenvalues --- 0.24991 0.24995 0.24996 0.25000 0.25013 Eigenvalues --- 0.25101 0.25357 0.25670 0.25897 0.27114 Eigenvalues --- 0.27186 0.27365 0.28282 0.28647 0.28912 Eigenvalues --- 0.29016 0.29290 0.29979 0.30127 0.30456 Eigenvalues --- 0.30477 0.30489 0.30636 0.30703 0.31223 Eigenvalues --- 0.31418 0.31431 0.31493 0.31934 0.31941 Eigenvalues --- 0.31986 0.32094 0.32174 0.33356 0.33459 Eigenvalues --- 0.33665 0.33692 0.33789 0.33803 0.34002 Eigenvalues --- 0.34027 0.34105 0.34115 0.34151 0.34157 Eigenvalues --- 0.34160 0.34207 0.34219 0.34222 0.34238 Eigenvalues --- 0.34253 0.34259 0.34265 0.34272 0.34277 Eigenvalues --- 0.34306 0.34314 0.34325 0.34374 0.34394 Eigenvalues --- 0.34396 0.34405 0.34407 0.34421 0.34438 Eigenvalues --- 0.34470 0.34475 0.34476 0.34488 0.34530 Eigenvalues --- 0.34586 0.34679 0.34691 0.34776 0.34822 Eigenvalues --- 0.34855 0.34883 0.34888 0.34921 0.34929 Eigenvalues --- 0.34936 0.35171 0.37467 0.37638 0.39237 Eigenvalues --- 0.39950 0.41120 0.41432 0.42033 0.44031 Eigenvalues --- 0.44109 0.45007 0.45408 0.46003 0.46388 Eigenvalues --- 0.46658 0.46748 0.47387 0.54032 0.56575 Eigenvalues --- 0.58250 0.59148 0.63565 0.99632 1.03120 Eigenvalues --- 1.15630 RFO step: Lambda=-5.21887744D-03 EMin= 2.71231280D-03 Quartic linear search produced a step of 0.05378. Iteration 1 RMS(Cart)= 0.08955916 RMS(Int)= 0.00284127 Iteration 2 RMS(Cart)= 0.01241432 RMS(Int)= 0.00014939 Iteration 3 RMS(Cart)= 0.00007748 RMS(Int)= 0.00014871 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82515 -0.00026 -0.00005 -0.00153 -0.00161 2.82354 R2 2.82906 -0.00062 -0.00014 -0.00465 -0.00481 2.82425 R3 2.83836 0.00113 -0.00025 -0.00108 -0.00134 2.83701 R4 3.93626 0.00064 0.00076 0.01175 0.01242 3.94867 R5 2.79559 0.00139 -0.00001 0.00170 0.00173 2.79732 R6 2.81590 -0.00009 -0.00001 -0.00130 -0.00130 2.81460 R7 2.81424 -0.00022 -0.00004 -0.00137 -0.00139 2.81285 R8 4.25279 -0.00034 0.00014 -0.00495 -0.00483 4.24796 R9 2.50037 0.00345 0.00010 0.00694 0.00707 2.50744 R10 3.40679 0.00038 0.00025 0.00595 0.00622 3.41301 R11 2.52951 0.00030 0.00002 -0.00019 -0.00018 2.52933 R12 3.39796 0.00111 0.00015 0.00502 0.00514 3.40311 R13 2.67013 0.00223 0.00011 0.00725 0.00735 2.67748 R14 2.65795 0.00067 0.00007 0.00389 0.00396 2.66191 R15 2.62125 0.00008 0.00002 0.00009 0.00014 2.62139 R16 2.84153 0.00019 -0.00012 -0.00204 -0.00216 2.83936 R17 2.05843 -0.00002 0.00000 -0.00003 -0.00003 2.05840 R18 2.64866 -0.00034 -0.00004 -0.00178 -0.00178 2.64688 R19 2.62470 -0.00066 -0.00005 -0.00235 -0.00239 2.62231 R20 2.85160 -0.00004 -0.00001 -0.00003 -0.00004 2.85157 R21 2.05928 0.00002 0.00000 0.00021 0.00021 2.05949 R22 2.64478 -0.00007 -0.00001 -0.00001 -0.00005 2.64472 R23 2.86346 -0.00098 -0.00013 -0.00427 -0.00440 2.85906 R24 2.07393 -0.00160 -0.00014 -0.00709 -0.00723 2.06669 R25 2.07080 0.00014 0.00002 0.00069 0.00072 2.07152 R26 2.06814 0.00009 0.00001 0.00056 0.00057 2.06871 R27 2.88845 0.00052 0.00001 0.00232 0.00232 2.89076 R28 2.89945 0.00005 -0.00002 -0.00040 -0.00041 2.89904 R29 2.06386 -0.00035 -0.00001 -0.00065 -0.00066 2.06320 R30 2.08313 0.00004 0.00000 0.00034 0.00034 2.08347 R31 2.90283 0.00057 0.00002 0.00311 0.00313 2.90596 R32 2.07175 0.00001 0.00000 0.00013 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2.06043 -0.00025 0.00000 0.00000 0.00000 2.06043 R52 2.07657 0.00013 0.00001 0.00021 0.00022 2.07679 R53 2.07885 0.00004 0.00000 0.00022 0.00022 2.07907 R54 2.07070 0.00001 0.00000 0.00009 0.00009 2.07079 R55 2.83873 0.00044 0.00001 0.00144 0.00150 2.84024 R56 2.63413 -0.00020 0.00000 -0.00034 -0.00034 2.63379 R57 2.65005 0.00046 -0.00002 0.00045 0.00046 2.65051 R58 2.05866 -0.00002 0.00000 -0.00008 -0.00008 2.05858 R59 2.63435 -0.00010 0.00000 -0.00023 -0.00023 2.63412 R60 2.64438 0.00006 0.00000 -0.00005 -0.00005 2.64433 R61 2.85214 0.00001 0.00000 0.00003 0.00003 2.85217 R62 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R63 2.63381 0.00008 0.00000 0.00020 0.00020 2.63401 R64 2.65963 0.00071 0.00006 0.00176 0.00182 2.66144 R65 2.84275 0.00004 0.00000 0.00013 0.00014 2.84288 R66 2.06916 -0.00009 0.00000 -0.00015 -0.00016 2.06901 R67 2.06908 0.00000 0.00000 0.00000 0.00000 2.06907 R68 2.07345 -0.00007 0.00000 -0.00014 -0.00014 2.07331 R69 2.06985 0.00000 0.00000 -0.00002 -0.00003 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-3.12066 D211 0.02376 0.00012 0.00007 0.00235 0.00241 0.02617 D212 -0.02368 0.00005 0.00006 0.00164 0.00170 -0.02197 D213 3.12651 0.00001 -0.00003 -0.00162 -0.00166 3.12486 D214 -0.48899 -0.00002 0.00006 0.00390 0.00395 -0.48503 D215 -2.59256 -0.00008 0.00004 0.00362 0.00366 -2.58890 D216 1.60072 0.00004 0.00006 0.00433 0.00439 1.60511 D217 2.69278 0.00008 0.00016 0.00799 0.00815 2.70092 D218 0.58920 0.00002 0.00014 0.00771 0.00785 0.59705 D219 -1.50070 0.00014 0.00017 0.00842 0.00858 -1.49212 D220 0.00748 0.00011 0.00011 0.00429 0.00441 0.01188 D221 3.12030 0.00029 0.00025 0.00927 0.00953 3.12983 D222 -3.12555 0.00008 0.00002 0.00105 0.00106 -3.12449 D223 -0.01273 0.00025 0.00016 0.00602 0.00619 -0.00654 D224 3.06020 -0.00022 0.00013 0.00360 0.00376 3.06396 D225 -0.04629 -0.00034 -0.00029 -0.00969 -0.00997 -0.05626 D226 -0.05323 -0.00038 -0.00001 -0.00124 -0.00123 -0.05446 D227 3.12347 -0.00050 -0.00043 -0.01453 -0.01496 3.10851 D228 2.25953 -0.00015 -0.00020 -0.00932 -0.00953 2.25001 D229 0.15189 -0.00011 -0.00017 -0.00959 -0.00976 0.14213 D230 -1.95245 -0.00010 -0.00016 -0.00904 -0.00920 -1.96165 D231 -0.91132 0.00002 -0.00006 -0.00427 -0.00432 -0.91565 D232 -3.01897 0.00006 -0.00002 -0.00454 -0.00456 -3.02352 D233 1.15988 0.00007 -0.00001 -0.00399 -0.00400 1.15588 D234 -0.87221 -0.00054 -0.00184 -0.12217 -0.12372 -0.99593 D235 1.35729 -0.00135 -0.00195 -0.13634 -0.13840 1.21889 D236 -2.86471 0.00117 -0.00283 -0.13461 -0.13763 -3.00234 D237 1.89934 -0.00193 0.00227 -0.00313 -0.00089 1.89846 D238 -3.06160 -0.00089 0.00195 -0.00024 0.00169 -3.05991 D239 0.28478 -0.00055 0.00212 -0.00203 0.00024 0.28502 D240 -1.56616 -0.00097 0.00207 0.00454 0.00650 -1.55966 D241 2.48866 0.00055 -0.00067 0.09293 0.09206 2.58072 D242 -0.74711 0.00267 -0.00412 0.14218 0.13805 -0.60906 D243 0.24600 0.00144 -0.00035 0.10968 0.10941 0.35541 D244 -2.98976 0.00356 -0.00380 0.15893 0.15540 -2.83437 D245 -1.75048 -0.00106 0.00064 0.11330 0.11378 -1.63670 D246 1.29694 0.00106 -0.00281 0.16255 0.15976 1.45670 D247 3.06906 0.00055 -0.00040 -0.01299 -0.01350 3.05556 D248 -1.10515 0.00061 -0.00046 -0.01695 -0.01752 -1.12267 D249 0.96808 0.00080 -0.00038 -0.01590 -0.01638 0.95171 D250 -0.96448 -0.00077 0.00017 0.00301 0.00330 -0.96118 D251 1.14449 -0.00072 0.00012 -0.00095 -0.00072 1.14377 D252 -3.06546 -0.00053 0.00020 0.00010 0.00042 -3.06504 D253 0.99312 -0.00017 -0.00037 -0.01393 -0.01431 0.97881 D254 3.10209 -0.00012 -0.00042 -0.01788 -0.01834 3.08376 D255 -1.10786 0.00007 -0.00035 -0.01684 -0.01719 -1.12505 D256 -2.86784 -0.00529 -0.00124 -0.14529 -0.14627 -3.01410 D257 0.18276 -0.00346 -0.00456 -0.09631 -0.10113 0.08163 D258 2.60016 0.00218 0.00019 0.10966 0.10984 2.71000 D259 -1.49780 -0.00063 0.00020 0.10285 0.10298 -1.39482 D260 0.59507 0.00133 0.00019 0.11532 0.11559 0.71066 D261 -0.18047 0.00060 -0.00105 0.02535 0.02437 -0.15610 D262 2.95181 0.00207 0.00186 0.13339 0.13519 3.08700 D263 -2.32522 -0.00098 -0.00118 0.01621 0.01510 -2.31011 D264 0.80707 0.00049 0.00173 0.12425 0.12592 0.93299 D265 1.84343 -0.00008 -0.00073 0.03042 0.02973 1.87316 D266 -1.30747 0.00138 0.00217 0.13845 0.14055 -1.16692 D267 -1.05536 0.00192 -0.00031 0.01234 0.01202 -1.04334 D268 1.03592 0.00142 -0.00060 -0.00491 -0.00543 1.03049 D269 3.12073 0.00168 -0.00051 0.00093 0.00041 3.12114 D270 1.05168 -0.00084 0.00031 0.00862 0.00886 1.06054 D271 -3.14023 -0.00133 0.00002 -0.00864 -0.00858 3.13437 D272 -1.05542 -0.00107 0.00011 -0.00279 -0.00274 -1.05816 D273 -3.14006 -0.00029 -0.00036 -0.00786 -0.00825 3.13488 D274 -1.04879 -0.00079 -0.00065 -0.02512 -0.02569 -1.07448 D275 1.03602 -0.00053 -0.00056 -0.01927 -0.01985 1.01617 D276 3.13394 -0.00114 -0.00199 -0.09913 -0.10112 3.03282 D277 -0.01696 0.00033 0.00091 0.00878 0.00970 -0.00726 D278 0.62683 -0.00002 -0.00027 -0.00316 -0.00343 0.62341 D279 2.68454 0.00007 -0.00025 -0.00147 -0.00171 2.68283 D280 -1.46014 0.00032 -0.00017 -0.00003 -0.00019 -1.46033 D281 -3.12169 -0.00022 0.00001 -0.00043 -0.00042 -3.12211 D282 -1.03117 -0.00025 0.00001 -0.00058 -0.00057 -1.03174 D283 1.07585 -0.00024 0.00001 -0.00153 -0.00152 1.07433 D284 -1.10113 0.00005 0.00004 0.00210 0.00214 -1.09899 D285 0.98939 0.00001 0.00004 0.00195 0.00199 0.99138 D286 3.09641 0.00003 0.00004 0.00100 0.00104 3.09745 D287 1.06565 0.00022 0.00006 0.00345 0.00352 1.06917 D288 -3.12700 0.00019 0.00006 0.00330 0.00337 -3.12364 D289 -1.01999 0.00020 0.00006 0.00235 0.00242 -1.01757 D290 -1.07423 -0.00007 0.00029 0.01632 0.01662 -1.05762 D291 1.03885 -0.00011 0.00030 0.01586 0.01616 1.05502 D292 3.12525 -0.00014 0.00030 0.01482 0.01512 3.14037 D293 -3.13067 0.00023 0.00039 0.01861 0.01900 -3.11167 D294 -1.01758 0.00019 0.00039 0.01816 0.01855 -0.99904 D295 1.06881 0.00016 0.00039 0.01711 0.01750 1.08631 D296 0.98268 0.00013 0.00035 0.01692 0.01727 0.99995 D297 3.09577 0.00009 0.00036 0.01646 0.01682 3.11259 D298 -1.10102 0.00006 0.00035 0.01542 0.01577 -1.08525 Item Value Threshold Converged? Maximum Force 0.008219 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.649235 0.001800 NO RMS Displacement 0.089793 0.001200 NO Predicted change in Energy=-3.224448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 10:03:44 2015, MaxMem= 5426380800 cpu: 7.4 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.93D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.608075 -0.472901 -1.059496 2 7 0 -1.434571 -2.716812 0.405937 3 8 0 -0.190157 1.046415 1.138637 4 8 0 -2.521852 -0.351682 1.538282 5 6 0 -0.559633 2.109094 0.435207 6 6 0 -0.420635 3.390934 1.022629 7 6 0 -0.778947 4.518509 0.298436 8 1 0 -0.677603 5.496174 0.767885 9 6 0 -1.286448 4.440329 -1.004715 10 6 0 -1.428193 3.177674 -1.562599 11 1 0 -1.837108 3.083842 -2.568445 12 6 0 -1.084724 2.012071 -0.868282 13 6 0 0.052623 3.480273 2.445875 14 1 0 1.045088 3.038067 2.570496 15 1 0 -0.611665 2.913922 3.108913 16 6 0 -1.029941 -1.697870 -1.803795 17 6 0 -0.835052 -2.937796 -0.929343 18 1 0 0.084608 4.519418 2.788740 19 6 0 -1.674974 5.689011 -1.757624 20 1 0 -2.408205 6.280339 -1.196568 21 1 0 -2.116789 5.447577 -2.729620 22 1 0 -0.809038 6.337742 -1.937313 23 6 0 -1.400443 0.696993 -1.546442 24 1 0 -1.219776 0.803308 -2.624887 25 1 0 -2.458282 0.450717 -1.422516 26 6 0 0.827396 -0.236910 -1.430419 27 1 0 1.466869 -0.594953 -0.629581 28 1 0 0.974915 0.842431 -1.498873 29 6 0 1.089081 -0.955406 -2.766180 30 1 0 1.939466 -1.634127 -2.662606 31 1 0 1.335577 -0.241377 -3.556118 32 6 0 -0.207843 -1.717392 -3.098886 33 1 0 -0.019869 -2.741648 -3.432567 34 1 0 -0.758915 -1.216002 -3.899689 35 1 0 -2.097111 -1.599270 -2.012231 36 1 0 -1.352222 -3.775349 -1.425930 37 6 0 0.611170 -3.360252 -0.621599 38 1 0 1.017396 -3.973524 -1.429749 39 1 0 1.266367 -2.498633 -0.504842 40 6 0 0.527857 -4.108126 0.720126 41 1 0 0.662238 -5.185588 0.590903 42 1 0 1.296561 -3.751860 1.407714 43 6 0 -0.874337 -3.803851 1.256150 44 1 0 -0.881483 -3.479479 2.297090 45 1 0 -1.520801 -4.686587 1.152985 46 6 0 -2.916663 -2.850208 0.441015 47 1 0 -3.201934 -3.748806 -0.126059 48 1 0 -3.159401 -3.036697 1.493208 49 6 0 -3.729498 -1.667517 -0.005664 50 6 0 -4.716351 -1.772273 -0.984268 51 1 0 -4.845163 -2.718535 -1.508372 52 6 0 -5.546188 -0.694289 -1.288108 53 6 0 -5.372132 0.488618 -0.561109 54 1 0 -6.024953 1.334530 -0.771655 55 6 0 -4.392850 0.634961 0.419928 56 6 0 -3.537942 -0.455220 0.673227 57 6 0 -6.634578 -0.814494 -2.326838 58 1 0 -6.382187 -1.564905 -3.083094 59 1 0 -6.802974 0.138368 -2.839202 60 1 0 -7.587184 -1.114393 -1.872596 61 6 0 -4.214519 1.921655 1.178744 62 1 0 -4.198437 1.740074 2.258769 63 1 0 -5.024389 2.622642 0.954851 64 1 0 -3.264103 2.403041 0.924909 65 8 0 0.326023 -1.400220 2.071550 66 6 0 1.236058 -1.023816 3.029725 67 6 0 2.308022 -0.018897 2.574305 68 8 0 2.822106 0.827556 3.261347 69 8 0 2.677027 -0.213548 1.303769 70 6 0 3.771444 0.547780 0.820014 71 6 0 4.372115 -0.245898 -0.333072 72 8 0 4.067513 -1.373603 -0.629619 73 8 0 5.366057 0.444280 -0.879978 74 6 0 6.166315 -0.191665 -1.910678 75 1 0 5.497196 -0.826537 -2.498285 76 6 0 6.713604 0.936918 -2.765816 77 1 0 7.315200 0.522959 -3.580814 78 1 0 5.899987 1.525653 -3.199023 79 1 0 7.348213 1.599471 -2.168423 80 6 0 7.247657 -1.036995 -1.256323 81 1 0 7.902737 -0.410775 -0.642023 82 1 0 6.808578 -1.817236 -0.628457 83 1 0 7.852089 -1.518904 -2.030824 84 13 0 -0.823899 -0.640096 1.012141 85 6 0 0.539517 -0.516527 4.291347 86 1 0 1.257843 -0.298274 5.085804 87 1 0 -0.025186 0.397489 4.072972 88 1 0 -0.161818 -1.280507 4.641084 89 6 0 3.347943 1.962298 0.440972 90 1 0 2.582444 1.946775 -0.339345 91 1 0 2.926704 2.441891 1.326035 92 1 0 4.206404 2.541194 0.090050 93 1 0 1.837566 -1.908623 3.317314 94 1 0 4.544575 0.600324 1.599515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1030834 0.0591225 0.0521494 Leave Link 202 at Sun May 3 10:03:45 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6731.7692485281 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1135223851 Hartrees. Nuclear repulsion after empirical dispersion term = 6731.6557261430 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5320 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.25D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 420 GePol: Fraction of low-weight points (<1% of avg) = 7.89% GePol: Cavity surface area = 673.827 Ang**2 GePol: Cavity volume = 863.238 Ang**3 Leave Link 301 at Sun May 3 10:03:45 2015, MaxMem= 5426380800 cpu: 1.6 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6098 NPtTot= 779432 NUsed= 823353 NTot= 823385 NSgBfM= 784 787 789 790 791 NAtAll= 94 94. Leave Link 302 at Sun May 3 10:03:47 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 10:03:48 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25025369318 Leave Link 401 at Sun May 3 10:04:05 2015, MaxMem= 5426380800 cpu: 214.5 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822494 words used for storage of precomputed grid. IEnd= 3081410 IEndB= 3081410 NGot= 5426380800 MDV= 5424058213 LenX= 5424058213 LenY= 5423316031 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.56636075736 DIIS: error= 3.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.56636075736 IErMin= 1 ErrMin= 3.66D-03 ErrMax= 3.66D-03 EMaxC= 1.00D-01 BMatC= 3.12D-02 BMatP= 3.12D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.337 Goal= None Shift= 0.000 GapD= 0.337 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.52D-04 MaxDP=7.14D-02 OVMax= 2.71D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.18D-04 CP: 9.96D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62005802059 Delta-E= -0.053697263234 Rises=F Damp=F DIIS: error= 8.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62005802059 IErMin= 2 ErrMin= 8.51D-04 ErrMax= 8.51D-04 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 3.12D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.51D-03 Coeff-Com: -0.190D+00 0.119D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.188D+00 0.119D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=1.65D-02 DE=-5.37D-02 OVMax= 1.13D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 6.96D-05 CP: 9.94D-01 1.19D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62333751326 Delta-E= -0.003279492666 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62333751326 IErMin= 3 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: -0.616D-01 0.301D+00 0.760D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.615D-01 0.300D+00 0.761D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=3.88D-03 DE=-3.28D-03 OVMax= 3.08D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.96D-05 CP: 9.95D-01 1.19D+00 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62346692537 Delta-E= -0.000129412107 Rises=F Damp=F DIIS: error= 2.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62346692537 IErMin= 4 ErrMin= 2.29D-04 ErrMax= 2.29D-04 EMaxC= 1.00D-01 BMatC= 7.02D-05 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 Coeff-Com: 0.586D-02-0.805D-01 0.402D+00 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.585D-02-0.803D-01 0.401D+00 0.673D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=9.59D-04 DE=-1.29D-04 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.29D-06 CP: 9.94D-01 1.20D+00 1.18D+00 9.23D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62352818376 Delta-E= -0.000061258392 Rises=F Damp=F DIIS: error= 8.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62352818376 IErMin= 5 ErrMin= 8.07D-05 ErrMax= 8.07D-05 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 7.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-02-0.564D-01 0.924D-01 0.255D+00 0.702D+00 Coeff: 0.717D-02-0.564D-01 0.924D-01 0.255D+00 0.702D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=4.19D-04 DE=-6.13D-05 OVMax= 6.82D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.65D-06 CP: 9.94D-01 1.20D+00 1.21D+00 9.56D-01 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62353260550 Delta-E= -0.000004421741 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62353260550 IErMin= 6 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 8.08D-07 BMatP= 3.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-02-0.130D-01-0.264D-01 0.349D-02 0.318D+00 0.715D+00 Coeff: 0.235D-02-0.130D-01-0.264D-01 0.349D-02 0.318D+00 0.715D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.07D-04 DE=-4.42D-06 OVMax= 4.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 9.94D-01 1.20D+00 1.22D+00 9.89D-01 1.22D+00 CP: 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62353369017 Delta-E= -0.000001084671 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62353369017 IErMin= 7 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 8.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.424D-02-0.242D-01-0.389D-01 0.226D-04 0.269D+00 Coeff-Com: 0.790D+00 Coeff: -0.252D-03 0.424D-02-0.242D-01-0.389D-01 0.226D-04 0.269D+00 Coeff: 0.790D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=9.57D-07 MaxDP=9.63D-05 DE=-1.08D-06 OVMax= 2.49D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.08D-07 CP: 9.94D-01 1.20D+00 1.22D+00 1.00D+00 1.28D+00 CP: 1.26D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62353388057 Delta-E= -0.000000190395 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62353388057 IErMin= 8 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-03 0.382D-02-0.392D-02-0.143D-01-0.556D-01-0.271D-01 Coeff-Com: 0.287D+00 0.811D+00 Coeff: -0.489D-03 0.382D-02-0.392D-02-0.143D-01-0.556D-01-0.271D-01 Coeff: 0.287D+00 0.811D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=5.43D-05 DE=-1.90D-07 OVMax= 1.19D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 9.94D-01 1.20D+00 1.22D+00 1.00D+00 1.29D+00 CP: 1.34D+00 1.29D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62353391492 Delta-E= -0.000000034352 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62353391492 IErMin= 9 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-04 0.300D-03 0.196D-02 0.150D-02-0.113D-01-0.369D-01 Coeff-Com: -0.319D-01 0.157D+00 0.919D+00 Coeff: -0.722D-04 0.300D-03 0.196D-02 0.150D-02-0.113D-01-0.369D-01 Coeff: -0.319D-01 0.157D+00 0.919D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.18D-05 DE=-3.44D-08 OVMax= 4.72D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.48D-08 CP: 9.94D-01 1.20D+00 1.22D+00 9.99D-01 1.29D+00 CP: 1.35D+00 1.35D+00 1.30D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62353391907 Delta-E= -0.000000004156 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62353391907 IErMin=10 ErrMin= 5.44D-07 ErrMax= 5.44D-07 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-04-0.493D-03 0.156D-02 0.305D-02 0.371D-02-0.129D-01 Coeff-Com: -0.614D-01-0.611D-01 0.427D+00 0.700D+00 Coeff: 0.465D-04-0.493D-03 0.156D-02 0.305D-02 0.371D-02-0.129D-01 Coeff: -0.614D-01-0.611D-01 0.427D+00 0.700D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.69D-08 MaxDP=1.19D-05 DE=-4.16D-09 OVMax= 1.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.72D-08 CP: 9.94D-01 1.20D+00 1.22D+00 9.99D-01 1.29D+00 CP: 1.35D+00 1.36D+00 1.36D+00 1.28D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62353391995 Delta-E= -0.000000000877 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62353391995 IErMin=11 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 4.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.227D-03 0.234D-03 0.842D-03 0.319D-02 0.165D-02 Coeff-Com: -0.165D-01-0.478D-01-0.200D-02 0.256D+00 0.805D+00 Coeff: 0.284D-04-0.227D-03 0.234D-03 0.842D-03 0.319D-02 0.165D-02 Coeff: -0.165D-01-0.478D-01-0.200D-02 0.256D+00 0.805D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=1.98D-06 DE=-8.77D-10 OVMax= 6.26D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.45D-09 CP: 9.94D-01 1.20D+00 1.22D+00 9.99D-01 1.29D+00 CP: 1.35D+00 1.36D+00 1.37D+00 1.33D+00 1.18D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62353392005 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 9.63D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.62353392005 IErMin=12 ErrMin= 9.63D-08 ErrMax= 9.63D-08 EMaxC= 1.00D-01 BMatC= 8.54D-12 BMatP= 5.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-05-0.205D-04-0.128D-03-0.954D-04 0.777D-03 0.256D-02 Coeff-Com: 0.200D-02-0.107D-01-0.620D-01 0.658D-02 0.314D+00 0.747D+00 Coeff: 0.475D-05-0.205D-04-0.128D-03-0.954D-04 0.777D-03 0.256D-02 Coeff: 0.200D-02-0.107D-01-0.620D-01 0.658D-02 0.314D+00 0.747D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.76D-09 MaxDP=7.13D-07 DE=-9.46D-11 OVMax= 1.80D-06 Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -2241.62353392 A.U. after 12 cycles Convg = 0.8764D-08 -V/T = 2.0049 KE= 2.230701444803D+03 PE=-1.870518428043D+04 EE= 7.501203575562D+03 Leave Link 502 at Sun May 3 10:13:45 2015, MaxMem= 5426380800 cpu: 6898.1 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 231 Leave Link 701 at Sun May 3 10:14:04 2015, MaxMem= 5426380800 cpu: 220.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 10:14:04 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 10:17:24 2015, MaxMem= 5426380800 cpu: 2396.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 8.05200639D-01-1.84290844D+00-3.50491334D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000069894 0.000334470 -0.000118266 2 7 -0.001021256 0.001053045 -0.000476949 3 8 0.000064159 0.000654495 -0.000622405 4 8 -0.001619787 0.001873881 0.000545512 5 6 0.000532040 0.001188914 0.000836003 6 6 0.000903528 -0.001210989 0.000748069 7 6 0.000728583 0.000139099 -0.000069542 8 1 -0.000184926 -0.000175120 -0.000036826 9 6 0.000149322 0.000445250 -0.000252309 10 6 0.000073685 0.000018735 0.000260524 11 1 -0.000121115 -0.000099482 0.000056043 12 6 0.000621832 0.000685305 -0.001314395 13 6 -0.000416751 -0.000430181 -0.000358628 14 1 -0.001266243 -0.000798586 0.000337102 15 1 0.000457290 0.000268819 -0.000211349 16 6 -0.000007454 -0.000344560 -0.000033752 17 6 0.000000394 0.000255197 0.000194681 18 1 -0.000079092 -0.000253644 0.000240924 19 6 -0.000241315 0.000157465 0.000187923 20 1 -0.000047079 -0.000036647 -0.000016979 21 1 -0.000031442 -0.000045523 -0.000003693 22 1 -0.000011762 -0.000114196 0.000068821 23 6 -0.000045973 -0.000254135 -0.000205346 24 1 0.000699287 0.000083742 0.000070920 25 1 0.000692727 -0.000182769 -0.000927198 26 6 -0.001298663 0.002643201 -0.000598834 27 1 -0.002023520 -0.001414280 -0.000556307 28 1 -0.000652797 -0.000878387 0.000168457 29 6 -0.000374932 -0.000166968 0.000085638 30 1 0.000059591 -0.000098881 0.000001501 31 1 -0.000233185 -0.000303075 -0.000114393 32 6 0.000116023 -0.000252503 -0.000209121 33 1 0.000027686 0.000062801 0.000091845 34 1 0.000045644 0.000015961 -0.000211699 35 1 0.000186198 -0.000286125 -0.000076970 36 1 -0.000064515 0.000028680 -0.000137602 37 6 0.000278613 -0.000374648 0.000194995 38 1 0.000040577 0.000042000 0.000041151 39 1 -0.000104280 -0.000347083 -0.000061807 40 6 -0.000116779 -0.001080773 -0.000097043 41 1 0.000268831 0.000090162 0.000071316 42 1 0.000201110 0.000504603 0.000152209 43 6 -0.000553623 -0.000409580 -0.000105686 44 1 0.000084066 -0.000088309 0.000365419 45 1 0.000179896 0.000078257 0.000116503 46 6 0.000268827 -0.000037417 -0.000181743 47 1 -0.000100406 0.000052256 -0.000037250 48 1 0.000229015 -0.000021235 0.000006201 49 6 -0.000319193 0.000192711 0.000362359 50 6 0.000000435 -0.000186548 0.000185997 51 1 0.000065177 0.000033136 0.000014023 52 6 0.000018491 -0.000112803 -0.000252315 53 6 0.000208872 -0.000215204 0.000057858 54 1 -0.000069177 0.000030362 0.000013726 55 6 -0.000409579 -0.000351416 0.000473666 56 6 0.000272586 -0.000669058 -0.000475397 57 6 -0.000043913 -0.000114524 0.000241606 58 1 0.000024333 0.000032172 -0.000049753 59 1 0.000040296 0.000012923 -0.000034180 60 1 -0.000014192 0.000104875 -0.000024170 61 6 -0.000147076 -0.000116232 0.000166702 62 1 -0.000000020 -0.000012744 0.000021930 63 1 -0.000046774 -0.000021697 0.000036467 64 1 -0.000818035 -0.000042546 0.000232100 65 8 -0.003961679 -0.004822759 0.005598575 66 6 -0.001126956 -0.000110579 -0.008472320 67 6 0.005190047 0.007357299 0.005625353 68 8 -0.001190934 -0.004169424 -0.007554472 69 8 0.002042252 -0.005466532 0.004008300 70 6 -0.000332638 0.004018489 -0.000244117 71 6 -0.004832449 -0.007957080 -0.005907847 72 8 0.002899114 0.002842223 0.003520906 73 8 0.000656969 0.001824696 0.002217401 74 6 0.000270058 0.001094925 0.000699024 75 1 -0.000167018 -0.000021763 0.000098607 76 6 0.000107018 -0.000373337 0.000150114 77 1 -0.000042040 -0.000020277 -0.000007170 78 1 -0.000008599 -0.000030645 -0.000035121 79 1 -0.000050702 -0.000007394 -0.000015502 80 6 0.000336728 0.000166148 -0.000105976 81 1 -0.000082787 0.000039023 -0.000005859 82 1 -0.000117917 -0.000015921 0.000104617 83 1 -0.000251988 -0.000235526 0.000015272 84 13 0.002947092 0.002344961 -0.000244735 85 6 -0.000601839 0.002327466 -0.001675956 86 1 0.000057896 -0.000330070 -0.000392708 87 1 -0.000362442 -0.000438234 0.000942588 88 1 -0.000554996 -0.000209238 0.000557720 89 6 0.001512013 0.001387507 -0.000255766 90 1 0.000037324 -0.000161019 -0.000019551 91 1 -0.000633341 0.001585161 0.000459356 92 1 0.000612429 -0.000977828 -0.000236450 93 1 0.001290282 0.000546391 0.001659138 94 1 0.001234949 0.000278690 0.000740295 ------------------------------------------------------------------- Cartesian Forces: Max 0.008472320 RMS 0.001515344 Leave Link 716 at Sun May 3 10:17:24 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014767686 RMS 0.001364269 Search for a local minimum. Step number 8 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13643D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.79D-03 DEPred=-3.22D-03 R= 5.56D-01 SS= 1.41D+00 RLast= 5.95D-01 DXNew= 3.5676D-01 1.7851D+00 Trust test= 5.56D-01 RLast= 5.95D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00321 0.00349 0.00421 0.00459 Eigenvalues --- 0.00474 0.00516 0.00538 0.00562 0.00642 Eigenvalues --- 0.00652 0.00704 0.00713 0.00721 0.00862 Eigenvalues --- 0.00966 0.01018 0.01058 0.01142 0.01437 Eigenvalues --- 0.01465 0.01525 0.01533 0.01569 0.01579 Eigenvalues --- 0.01640 0.01711 0.01768 0.02011 0.02031 Eigenvalues --- 0.02105 0.02121 0.02130 0.02139 0.02151 Eigenvalues --- 0.02168 0.02176 0.02197 0.02232 0.02304 Eigenvalues --- 0.02436 0.02549 0.02625 0.02965 0.03205 Eigenvalues --- 0.03445 0.03463 0.03720 0.03864 0.04049 Eigenvalues --- 0.04079 0.04171 0.04190 0.04202 0.04250 Eigenvalues --- 0.04315 0.04603 0.04717 0.04838 0.04892 Eigenvalues --- 0.04991 0.05034 0.05071 0.05075 0.05155 Eigenvalues --- 0.05282 0.05446 0.05548 0.05580 0.05597 Eigenvalues --- 0.05616 0.05664 0.05669 0.05691 0.05723 Eigenvalues --- 0.05751 0.05764 0.05822 0.05840 0.05860 Eigenvalues --- 0.05909 0.05954 0.06148 0.06450 0.06834 Eigenvalues --- 0.07047 0.07054 0.07064 0.07068 0.07083 Eigenvalues --- 0.07104 0.07109 0.07124 0.07163 0.07189 Eigenvalues --- 0.07233 0.07269 0.07286 0.07413 0.07568 Eigenvalues --- 0.07673 0.07717 0.08047 0.08226 0.08303 Eigenvalues --- 0.08772 0.09158 0.09324 0.09525 0.09697 Eigenvalues --- 0.09811 0.10028 0.10633 0.10978 0.11118 Eigenvalues --- 0.11375 0.12032 0.12337 0.13106 0.13460 Eigenvalues --- 0.15562 0.15905 0.15979 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16015 0.16063 0.16369 0.16692 Eigenvalues --- 0.16909 0.18566 0.18805 0.19205 0.19361 Eigenvalues --- 0.19893 0.20078 0.20556 0.21130 0.22148 Eigenvalues --- 0.23465 0.23467 0.23497 0.23540 0.24062 Eigenvalues --- 0.24348 0.24512 0.24884 0.24946 0.24961 Eigenvalues --- 0.24974 0.24995 0.24998 0.24998 0.25037 Eigenvalues --- 0.25100 0.25548 0.25683 0.26438 0.27121 Eigenvalues --- 0.27178 0.27392 0.28280 0.28560 0.28712 Eigenvalues --- 0.29024 0.29198 0.29945 0.30116 0.30450 Eigenvalues --- 0.30467 0.30478 0.30633 0.30640 0.30730 Eigenvalues --- 0.31318 0.31419 0.31493 0.31928 0.31936 Eigenvalues --- 0.31954 0.32050 0.32160 0.33434 0.33462 Eigenvalues --- 0.33636 0.33692 0.33787 0.33803 0.34001 Eigenvalues --- 0.34027 0.34105 0.34114 0.34153 0.34157 Eigenvalues --- 0.34161 0.34193 0.34208 0.34222 0.34247 Eigenvalues --- 0.34252 0.34253 0.34259 0.34271 0.34277 Eigenvalues --- 0.34308 0.34314 0.34325 0.34374 0.34395 Eigenvalues --- 0.34404 0.34407 0.34409 0.34438 0.34453 Eigenvalues --- 0.34457 0.34475 0.34477 0.34489 0.34502 Eigenvalues --- 0.34576 0.34609 0.34714 0.34778 0.34804 Eigenvalues --- 0.34827 0.34855 0.34887 0.34908 0.34921 Eigenvalues --- 0.34929 0.35143 0.37611 0.37673 0.39302 Eigenvalues --- 0.40185 0.40832 0.41960 0.42068 0.44039 Eigenvalues --- 0.44120 0.45010 0.45411 0.45762 0.46389 Eigenvalues --- 0.46658 0.46747 0.47389 0.54061 0.55751 Eigenvalues --- 0.58336 0.59136 0.63164 0.99590 1.03122 Eigenvalues --- 1.20654 RFO step: Lambda=-3.49489903D-03 EMin= 2.70294340D-03 Quartic linear search produced a step of -0.21809. Iteration 1 RMS(Cart)= 0.06398229 RMS(Int)= 0.00091629 Iteration 2 RMS(Cart)= 0.00507429 RMS(Int)= 0.00023972 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00023972 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82354 0.00022 0.00035 0.00039 0.00073 2.82427 R2 2.82425 0.00159 0.00105 0.00028 0.00133 2.82558 R3 2.83701 0.00323 0.00029 0.00555 0.00584 2.84285 R4 3.94867 -0.00216 -0.00271 0.00174 -0.00096 3.94772 R5 2.79732 -0.00004 -0.00038 0.00169 0.00130 2.79863 R6 2.81460 0.00057 0.00028 0.00044 0.00072 2.81532 R7 2.81285 0.00038 0.00030 -0.00025 0.00005 2.81290 R8 4.24796 0.00015 0.00105 -0.00204 -0.00101 4.24695 R9 2.50744 -0.00135 -0.00154 0.00294 0.00140 2.50884 R10 3.41301 -0.00082 -0.00136 0.00031 -0.00106 3.41195 R11 2.52933 -0.00110 0.00004 -0.00087 -0.00082 2.52850 R12 3.40311 -0.00276 -0.00112 -0.00040 -0.00153 3.40158 R13 2.67748 -0.00240 -0.00160 0.00057 -0.00103 2.67645 R14 2.66191 -0.00148 -0.00086 0.00005 -0.00079 2.66112 R15 2.62139 0.00018 -0.00003 0.00037 0.00033 2.62172 R16 2.83936 0.00091 0.00047 0.00164 0.00211 2.84147 R17 2.05840 -0.00002 0.00001 -0.00005 -0.00004 2.05836 R18 2.64688 0.00048 0.00039 0.00014 0.00052 2.64740 R19 2.62231 0.00064 0.00052 -0.00023 0.00029 2.62260 R20 2.85157 -0.00002 0.00001 -0.00004 -0.00003 2.85154 R21 2.05949 -0.00004 -0.00005 0.00007 0.00002 2.05951 R22 2.64472 0.00017 0.00001 0.00017 0.00019 2.64491 R23 2.85906 0.00048 0.00096 -0.00146 -0.00049 2.85856 R24 2.06669 0.00152 0.00158 -0.00087 0.00070 2.06740 R25 2.07152 0.00028 -0.00016 0.00094 0.00079 2.07230 R26 2.06871 -0.00031 -0.00012 -0.00025 -0.00037 2.06834 R27 2.89076 0.00005 -0.00051 0.00218 0.00167 2.89243 R28 2.89904 -0.00016 0.00009 -0.00121 -0.00112 2.89792 R29 2.06320 0.00007 0.00014 -0.00060 -0.00046 2.06274 R30 2.08347 -0.00014 -0.00007 -0.00002 -0.00009 2.08338 R31 2.90596 0.00037 -0.00068 0.00282 0.00214 2.90810 R32 2.07188 -0.00002 -0.00003 0.00006 0.00003 2.07192 R33 2.06860 -0.00003 0.00000 -0.00012 -0.00012 2.06848 R34 2.07267 -0.00003 -0.00002 -0.00002 -0.00004 2.07262 R35 2.07611 0.00002 0.00001 -0.00002 -0.00002 2.07609 R36 2.06580 0.00086 0.00029 0.00009 0.00038 2.06618 R37 2.05143 0.00232 0.00132 -0.00028 0.00104 2.05247 R38 2.06268 -0.00056 0.00048 -0.00374 -0.00326 2.05942 R39 2.90857 0.00020 0.00063 -0.00151 -0.00088 2.90769 R40 2.06538 0.00004 0.00001 -0.00002 -0.00002 2.06536 R41 2.06543 -0.00022 -0.00005 -0.00029 -0.00034 2.06509 R42 2.91124 0.00077 0.00026 0.00053 0.00080 2.91204 R43 2.06644 0.00001 -0.00004 0.00023 0.00019 2.06663 R44 2.06695 -0.00007 -0.00007 0.00013 0.00006 2.06701 R45 2.06511 0.00002 0.00000 0.00002 0.00003 2.06513 R46 2.05737 -0.00009 0.00040 -0.00166 -0.00126 2.05612 R47 2.90704 0.00003 0.00026 -0.00090 -0.00065 2.90639 R48 2.06636 -0.00001 -0.00009 0.00031 0.00022 2.06658 R49 2.06197 -0.00029 -0.00015 -0.00016 -0.00030 2.06167 R50 2.89446 -0.00026 0.00006 -0.00078 -0.00073 2.89374 R51 2.06043 -0.00037 0.00000 -0.00095 -0.00095 2.05948 R52 2.07679 0.00013 -0.00005 0.00049 0.00045 2.07724 R53 2.07907 -0.00010 -0.00005 -0.00004 -0.00009 2.07898 R54 2.07079 0.00005 -0.00002 0.00012 0.00010 2.07089 R55 2.84024 -0.00038 -0.00033 0.00046 0.00015 2.84039 R56 2.63379 0.00011 0.00007 -0.00010 -0.00003 2.63376 R57 2.65051 -0.00035 -0.00010 0.00038 0.00030 2.65080 R58 2.05858 0.00001 0.00002 0.00001 0.00003 2.05861 R59 2.63412 0.00006 0.00005 -0.00017 -0.00011 2.63400 R60 2.64433 0.00002 0.00001 0.00001 0.00002 2.64435 R61 2.85217 0.00009 -0.00001 0.00021 0.00020 2.85238 R62 2.05804 0.00000 0.00000 0.00004 0.00004 2.05808 R63 2.63401 0.00002 -0.00004 0.00007 0.00003 2.63404 R64 2.66144 -0.00142 -0.00040 -0.00010 -0.00050 2.66094 R65 2.84288 -0.00005 -0.00003 0.00007 0.00004 2.84292 R66 2.06901 -0.00006 0.00003 -0.00029 -0.00025 2.06875 R67 2.06907 0.00001 0.00000 0.00001 0.00001 2.06908 R68 2.07331 -0.00002 0.00003 -0.00017 -0.00013 2.07317 R69 2.06982 -0.00001 0.00001 0.00001 0.00001 2.06983 R70 2.06785 -0.00005 0.00001 -0.00011 -0.00011 2.06774 R71 2.06962 0.00080 0.00018 0.00011 0.00029 2.06991 R72 2.59653 -0.00229 -0.00193 0.00422 0.00229 2.59882 R73 3.28533 -0.00016 -0.00488 0.01734 0.01246 3.29779 R74 2.90697 -0.00468 -0.00287 -0.00039 -0.00326 2.90372 R75 2.88714 0.00030 -0.00196 0.00669 0.00472 2.89186 R76 2.09359 -0.00080 -0.00079 0.00213 0.00133 2.09493 R77 2.27772 0.00442 0.00078 0.00100 0.00179 2.27951 R78 2.52709 0.00438 -0.00124 0.01151 0.01028 2.53737 R79 2.68008 0.00080 0.00024 0.00214 0.00238 2.68245 R80 2.87856 0.00179 0.00240 -0.00087 0.00153 2.88009 R81 2.88076 0.00188 0.00120 0.00171 0.00291 2.88367 R82 2.07708 -0.00144 -0.00110 0.00088 -0.00022 2.07686 R83 2.27745 0.00112 -0.00010 0.00137 0.00126 2.27871 R84 2.50941 0.00161 0.00048 0.00003 0.00051 2.50991 R85 2.74315 0.00064 0.00045 -0.00067 -0.00022 2.74293 R86 2.06670 -0.00007 0.00002 -0.00010 -0.00008 2.06661 R87 2.86870 -0.00030 -0.00021 -0.00020 -0.00040 2.86830 R88 2.87342 0.00010 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0.00013 0.00208 -0.00794 -0.00586 2.24415 D229 0.14213 0.00004 0.00213 -0.00846 -0.00633 0.13580 D230 -1.96165 -0.00003 0.00201 -0.00864 -0.00663 -1.96828 D231 -0.91565 -0.00012 0.00094 -0.00852 -0.00757 -0.92322 D232 -3.02352 -0.00021 0.00099 -0.00904 -0.00805 -3.03157 D233 1.15588 -0.00028 0.00087 -0.00921 -0.00834 1.14753 D234 -0.99593 0.00043 0.02698 -0.06572 -0.03877 -1.03470 D235 1.21889 0.00060 0.03018 -0.09472 -0.06454 1.15435 D236 -3.00234 0.00379 0.03002 -0.07473 -0.04469 -3.04703 D237 1.89846 -0.00156 0.00019 0.00942 0.00957 1.90803 D238 -3.05991 -0.00067 -0.00037 0.01702 0.01668 -3.04323 D239 0.28502 -0.00064 -0.00005 0.01590 0.01589 0.30091 D240 -1.55966 0.00020 -0.00142 0.02578 0.02433 -1.53532 D241 2.58072 0.00375 -0.02008 0.14581 0.12530 2.70602 D242 -0.60906 0.00429 -0.03011 0.03128 0.00163 -0.60743 D243 0.35541 0.00063 -0.02386 0.16799 0.14364 0.49906 D244 -2.83437 0.00118 -0.03389 0.05345 0.01998 -2.81439 D245 -1.63670 -0.00090 -0.02481 0.15255 0.12731 -1.50940 D246 1.45670 -0.00035 -0.03484 0.03802 0.00364 1.46034 D247 3.05556 0.00323 0.00294 0.00051 0.00343 3.05900 D248 -1.12267 0.00346 0.00382 0.00085 0.00466 -1.11801 D249 0.95171 0.00332 0.00357 0.00016 0.00371 0.95542 D250 -0.96118 -0.00381 -0.00072 -0.00785 -0.00852 -0.96970 D251 1.14377 -0.00357 0.00016 -0.00750 -0.00729 1.13648 D252 -3.06504 -0.00372 -0.00009 -0.00820 -0.00824 -3.07328 D253 0.97881 0.00025 0.00312 -0.00635 -0.00326 0.97554 D254 3.08376 0.00048 0.00400 -0.00600 -0.00204 3.08172 D255 -1.12505 0.00034 0.00375 -0.00670 -0.00299 -1.12804 D256 -3.01410 -0.00407 0.03190 -0.05340 -0.02050 -3.03460 D257 0.08163 -0.00398 0.02206 -0.16342 -0.14237 -0.06074 D258 2.71000 0.00083 -0.02396 0.07136 0.04743 2.75743 D259 -1.39482 -0.00088 -0.02246 0.06277 0.04025 -1.35457 D260 0.71066 0.00035 -0.02521 0.07957 0.05439 0.76505 D261 -0.15610 0.00238 -0.00532 0.10739 0.10221 -0.05389 D262 3.08700 -0.00235 -0.02948 0.00265 -0.02694 3.06007 D263 -2.31011 0.00292 -0.00329 0.09951 0.09631 -2.21381 D264 0.93299 -0.00181 -0.02746 -0.00523 -0.03283 0.90015 D265 1.87316 0.00240 -0.00648 0.10610 0.09974 1.97290 D266 -1.16692 -0.00233 -0.03065 0.00136 -0.02940 -1.19632 D267 -1.04334 0.00048 -0.00262 0.01623 0.01364 -1.02970 D268 1.03049 0.00111 0.00118 0.01312 0.01431 1.04481 D269 3.12114 0.00104 -0.00009 0.01482 0.01476 3.13591 D270 1.06054 -0.00094 -0.00193 0.00391 0.00198 1.06252 D271 3.13437 -0.00032 0.00187 0.00080 0.00265 3.13702 D272 -1.05816 -0.00039 0.00060 0.00250 0.00310 -1.05506 D273 3.13488 -0.00039 0.00180 -0.00452 -0.00273 3.13215 D274 -1.07448 0.00024 0.00560 -0.00763 -0.00206 -1.07653 D275 1.01617 0.00017 0.00433 -0.00593 -0.00161 1.01457 D276 3.03282 0.00304 0.02205 0.03197 0.05361 3.08643 D277 -0.00726 -0.00191 -0.00211 -0.07361 -0.07531 -0.08257 D278 0.62341 -0.00006 0.00075 -0.00368 -0.00294 0.62047 D279 2.68283 0.00010 0.00037 -0.00164 -0.00126 2.68157 D280 -1.46033 -0.00010 0.00004 -0.00189 -0.00185 -1.46218 D281 -3.12211 -0.00018 0.00009 -0.00123 -0.00114 -3.12325 D282 -1.03174 -0.00015 0.00012 -0.00141 -0.00128 -1.03302 D283 1.07433 -0.00015 0.00033 -0.00207 -0.00173 1.07259 D284 -1.09899 0.00008 -0.00047 0.00211 0.00164 -1.09735 D285 0.99138 0.00011 -0.00043 0.00193 0.00149 0.99288 D286 3.09745 0.00010 -0.00023 0.00127 0.00104 3.09849 D287 1.06917 0.00005 -0.00077 0.00235 0.00159 1.07076 D288 -3.12364 0.00008 -0.00073 0.00217 0.00144 -3.12220 D289 -1.01757 0.00008 -0.00053 0.00151 0.00099 -1.01658 D290 -1.05762 -0.00004 -0.00362 0.01067 0.00704 -1.05057 D291 1.05502 -0.00006 -0.00353 0.00986 0.00634 1.06135 D292 3.14037 0.00000 -0.00330 0.00972 0.00642 -3.13640 D293 -3.11167 -0.00003 -0.00414 0.01156 0.00742 -3.10425 D294 -0.99904 -0.00005 -0.00404 0.01076 0.00671 -0.99232 D295 1.08631 0.00001 -0.00382 0.01061 0.00679 1.09311 D296 0.99995 0.00010 -0.00377 0.01130 0.00754 1.00749 D297 3.11259 0.00009 -0.00367 0.01050 0.00683 3.11942 D298 -1.08525 0.00014 -0.00344 0.01035 0.00691 -1.07834 Item Value Threshold Converged? Maximum Force 0.014768 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.422640 0.001800 NO RMS Displacement 0.064731 0.001200 NO Predicted change in Energy=-2.258177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 10:17:25 2015, MaxMem= 5426380800 cpu: 7.4 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.78D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.578329 -0.489420 -1.041284 2 7 0 -1.413342 -2.705167 0.474144 3 8 0 -0.181640 1.076468 1.125367 4 8 0 -2.519375 -0.307767 1.526784 5 6 0 -0.540906 2.123823 0.392865 6 6 0 -0.387447 3.418444 0.946360 7 6 0 -0.728773 4.530259 0.189975 8 1 0 -0.610555 5.518796 0.631850 9 6 0 -1.230284 4.423345 -1.113753 10 6 0 -1.386977 3.147840 -1.637759 11 1 0 -1.787424 3.031621 -2.644686 12 6 0 -1.061616 1.997773 -0.909444 13 6 0 0.091841 3.539456 2.366424 14 1 0 1.068665 3.067928 2.509097 15 1 0 -0.591465 3.017838 3.047285 16 6 0 -0.993637 -1.733917 -1.757106 17 6 0 -0.806959 -2.955259 -0.853646 18 1 0 0.157463 4.587572 2.674835 19 6 0 -1.588281 5.656448 -1.906394 20 1 0 -2.313518 6.278362 -1.368462 21 1 0 -2.027765 5.395096 -2.874215 22 1 0 -0.708247 6.282185 -2.098574 23 6 0 -1.377669 0.665883 -1.553186 24 1 0 -1.204232 0.745219 -2.635124 25 1 0 -2.434616 0.422452 -1.415077 26 6 0 0.859969 -0.254447 -1.414413 27 1 0 1.501220 -0.580267 -0.600596 28 1 0 1.004791 0.820392 -1.521215 29 6 0 1.133719 -1.018277 -2.721764 30 1 0 1.979709 -1.696503 -2.584522 31 1 0 1.394097 -0.331221 -3.530693 32 6 0 -0.163035 -1.785392 -3.045174 33 1 0 0.024828 -2.818122 -3.352045 34 1 0 -0.707865 -1.302560 -3.861545 35 1 0 -2.059438 -1.641136 -1.973781 36 1 0 -1.323998 -3.801327 -1.335611 37 6 0 0.635347 -3.383847 -0.530724 38 1 0 1.038637 -4.017235 -1.324724 39 1 0 1.300237 -2.528814 -0.427320 40 6 0 0.541585 -4.103227 0.825422 41 1 0 0.666582 -5.184432 0.719078 42 1 0 1.309576 -3.736524 1.508046 43 6 0 -0.858840 -3.774720 1.350561 44 1 0 -0.868477 -3.429772 2.384314 45 1 0 -1.510873 -4.655248 1.262125 46 6 0 -2.894885 -2.844969 0.508641 47 1 0 -3.171628 -3.761885 -0.032657 48 1 0 -3.139768 -3.003128 1.565026 49 6 0 -3.715127 -1.681978 0.025033 50 6 0 -4.699730 -1.825470 -0.950900 51 1 0 -4.823721 -2.790034 -1.441783 52 6 0 -5.532492 -0.761977 -1.294876 53 6 0 -5.363199 0.447754 -0.612221 54 1 0 -6.016184 1.284257 -0.857154 55 6 0 -4.386701 0.632338 0.365156 56 6 0 -3.531031 -0.445841 0.662030 57 6 0 -6.617172 -0.923077 -2.332105 58 1 0 -6.362250 -1.701933 -3.057948 59 1 0 -6.784080 0.009546 -2.880909 60 1 0 -7.571336 -1.204842 -1.869768 61 6 0 -4.209311 1.947033 1.074636 62 1 0 -4.201997 1.807734 2.161025 63 1 0 -5.014599 2.641605 0.817033 64 1 0 -3.254700 2.414392 0.809906 65 8 0 0.322266 -1.332316 2.139749 66 6 0 1.183369 -0.856558 3.100705 67 6 0 2.253855 0.133149 2.615301 68 8 0 2.793187 0.958057 3.310801 69 8 0 2.679033 -0.159696 1.375802 70 6 0 3.762351 0.584502 0.839565 71 6 0 4.356808 -0.290727 -0.257434 72 8 0 3.990220 -1.405194 -0.536053 73 8 0 5.321503 0.367352 -0.890190 74 6 0 6.064142 -0.322161 -1.929373 75 1 0 5.365098 -0.984860 -2.447193 76 6 0 6.566824 0.757771 -2.870064 77 1 0 7.123606 0.299514 -3.693028 78 1 0 5.731653 1.325931 -3.289358 79 1 0 7.232852 1.448393 -2.342757 80 6 0 7.177790 -1.135572 -1.288098 81 1 0 7.859504 -0.480292 -0.736433 82 1 0 6.770797 -1.884737 -0.603162 83 1 0 7.746222 -1.654742 -2.065965 84 13 0 -0.815907 -0.611330 1.030621 85 6 0 0.416868 -0.232922 4.269207 86 1 0 1.090775 0.072152 5.073844 87 1 0 -0.142964 0.647731 3.931257 88 1 0 -0.295494 -0.968121 4.655175 89 6 0 3.338168 1.967496 0.353785 90 1 0 2.569383 1.893531 -0.417223 91 1 0 2.924034 2.516880 1.196662 92 1 0 4.195628 2.513050 -0.046168 93 1 0 1.785310 -1.703357 3.487444 94 1 0 4.542089 0.695234 1.606122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1024658 0.0597818 0.0527447 Leave Link 202 at Sun May 3 10:17:26 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6741.8997424248 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1140945090 Hartrees. Nuclear repulsion after empirical dispersion term = 6741.7856479157 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5285 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.38D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 418 GePol: Fraction of low-weight points (<1% of avg) = 7.91% GePol: Cavity surface area = 672.777 Ang**2 GePol: Cavity volume = 862.192 Ang**3 Leave Link 301 at Sun May 3 10:17:26 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 789 791 792 793 795 NAtAll= 94 94. Leave Link 302 at Sun May 3 10:17:28 2015, MaxMem= 5426380800 cpu: 28.9 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 10:17:28 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25451681293 Leave Link 401 at Sun May 3 10:17:46 2015, MaxMem= 5426380800 cpu: 215.4 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.59124959127 DIIS: error= 2.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.59124959127 IErMin= 1 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.346 Goal= None Shift= 0.000 GapD= 0.346 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.30D-04 MaxDP=1.95D-02 OVMax= 1.88D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.33D-04 CP: 9.98D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62313683071 Delta-E= -0.031887239433 Rises=F Damp=F DIIS: error= 4.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62313683071 IErMin= 2 ErrMin= 4.97D-04 ErrMax= 4.97D-04 EMaxC= 1.00D-01 BMatC= 8.03D-04 BMatP= 2.05D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 Coeff-Com: -0.168D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.167D+00 0.117D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=9.18D-05 MaxDP=7.76D-03 DE=-3.19D-02 OVMax= 8.61D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.17D-05 CP: 9.98D-01 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62486828518 Delta-E= -0.001731454477 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62486828518 IErMin= 3 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 8.03D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: -0.728D-01 0.402D+00 0.670D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.726D-01 0.401D+00 0.671D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=2.39D-03 DE=-1.73D-03 OVMax= 2.85D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.71D-05 CP: 9.98D-01 1.18D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62498211152 Delta-E= -0.000113826334 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62498211152 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.172D-02-0.588D-01 0.305D+00 0.752D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.172D-02-0.587D-01 0.305D+00 0.752D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=8.88D-04 DE=-1.14D-04 OVMax= 1.83D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.42D-06 CP: 9.98D-01 1.19D+00 1.16D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62501611067 Delta-E= -0.000033999149 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62501611067 IErMin= 5 ErrMin= 4.71D-05 ErrMax= 4.71D-05 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 3.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-02-0.388D-01 0.173D-01 0.156D+00 0.860D+00 Coeff: 0.483D-02-0.388D-01 0.173D-01 0.156D+00 0.860D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=6.32D-04 DE=-3.40D-05 OVMax= 7.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 9.98D-01 1.19D+00 1.19D+00 1.07D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62501853641 Delta-E= -0.000002425746 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62501853641 IErMin= 6 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.563D-02-0.297D-01-0.344D-01 0.290D+00 0.778D+00 Coeff: 0.130D-02-0.563D-02-0.297D-01-0.344D-01 0.290D+00 0.778D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.57D-04 DE=-2.43D-06 OVMax= 3.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.13D-07 CP: 9.98D-01 1.19D+00 1.19D+00 1.10D+00 1.26D+00 CP: 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62501905810 Delta-E= -0.000000521684 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62501905810 IErMin= 7 ErrMin= 9.92D-06 ErrMax= 9.92D-06 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03 0.648D-02-0.179D-01-0.511D-01-0.566D-01 0.347D+00 Coeff-Com: 0.773D+00 Coeff: -0.510D-03 0.648D-02-0.179D-01-0.511D-01-0.566D-01 0.347D+00 Coeff: 0.773D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=9.83D-05 DE=-5.22D-07 OVMax= 2.32D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.04D-07 CP: 9.98D-01 1.19D+00 1.19D+00 1.11D+00 1.32D+00 CP: 1.26D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62501919394 Delta-E= -0.000000135844 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62501919394 IErMin= 8 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 6.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-03 0.420D-02-0.311D-02-0.176D-01-0.771D-01 0.141D-01 Coeff-Com: 0.342D+00 0.737D+00 Coeff: -0.493D-03 0.420D-02-0.311D-02-0.176D-01-0.771D-01 0.141D-01 Coeff: 0.342D+00 0.737D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=5.53D-05 DE=-1.36D-07 OVMax= 9.88D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 9.98D-01 1.19D+00 1.19D+00 1.12D+00 1.34D+00 CP: 1.33D+00 1.26D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62501921742 Delta-E= -0.000000023480 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62501921742 IErMin= 9 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.103D-03 0.190D-02 0.341D-02-0.100D-01-0.541D-01 Coeff-Com: -0.415D-01 0.201D+00 0.899D+00 Coeff: -0.552D-04 0.103D-03 0.190D-02 0.341D-02-0.100D-01-0.541D-01 Coeff: -0.415D-01 0.201D+00 0.899D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=6.95D-06 DE=-2.35D-08 OVMax= 4.02D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.88D-08 CP: 9.98D-01 1.19D+00 1.19D+00 1.12D+00 1.34D+00 CP: 1.34D+00 1.34D+00 1.33D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62501922013 Delta-E= -0.000000002710 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62501922013 IErMin=10 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04-0.482D-03 0.132D-02 0.389D-02 0.482D-02-0.286D-01 Coeff-Com: -0.628D-01 0.847D-02 0.441D+00 0.632D+00 Coeff: 0.351D-04-0.482D-03 0.132D-02 0.389D-02 0.482D-02-0.286D-01 Coeff: -0.628D-01 0.847D-02 0.441D+00 0.632D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=9.09D-06 DE=-2.71D-09 OVMax= 8.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 9.98D-01 1.19D+00 1.19D+00 1.12D+00 1.34D+00 CP: 1.34D+00 1.35D+00 1.38D+00 1.25D+00 9.24D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62501922052 Delta-E= -0.000000000387 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62501922052 IErMin=11 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.149D-03 0.121D-03 0.653D-03 0.281D-02-0.665D-03 Coeff-Com: -0.123D-01-0.261D-01 0.154D-02 0.189D+00 0.845D+00 Coeff: 0.168D-04-0.149D-03 0.121D-03 0.653D-03 0.281D-02-0.665D-03 Coeff: -0.123D-01-0.261D-01 0.154D-02 0.189D+00 0.845D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.26D-06 DE=-3.87D-10 OVMax= 2.54D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.22D-09 CP: 9.98D-01 1.19D+00 1.19D+00 1.12D+00 1.34D+00 CP: 1.34D+00 1.35D+00 1.39D+00 1.29D+00 1.03D+00 CP: 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62501922041 Delta-E= 0.000000000109 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2241.62501922052 IErMin=12 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 2.75D-12 BMatP= 2.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-05-0.737D-05-0.859D-04-0.142D-03 0.546D-03 0.263D-02 Coeff-Com: 0.184D-02-0.101D-01-0.445D-01 0.321D-02 0.304D+00 0.742D+00 Coeff: 0.288D-05-0.737D-05-0.859D-04-0.142D-03 0.546D-03 0.263D-02 Coeff: 0.184D-02-0.101D-01-0.445D-01 0.321D-02 0.304D+00 0.742D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=5.86D-09 MaxDP=6.50D-07 DE= 1.09D-10 OVMax= 5.70D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62501922 A.U. after 12 cycles Convg = 0.5860D-08 -V/T = 2.0049 KE= 2.230663069417D+03 PE=-1.872539822738D+04 EE= 7.511324490828D+03 Leave Link 502 at Sun May 3 10:27:26 2015, MaxMem= 5426380800 cpu: 6890.5 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 223 Leave Link 701 at Sun May 3 10:27:44 2015, MaxMem= 5426380800 cpu: 221.4 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 10:27:44 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 10:31:03 2015, MaxMem= 5426380800 cpu: 2383.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 8.06544391D-01-1.89143690D+00-3.57618215D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000802929 -0.000087501 -0.000479496 2 7 -0.001666330 0.001209753 -0.000607339 3 8 -0.000232473 0.001644933 -0.000492192 4 8 -0.001626749 0.001885356 0.000570496 5 6 -0.000023962 0.000731345 0.000606265 6 6 0.000318079 -0.001270062 0.000523898 7 6 0.000349685 0.000131458 0.000018629 8 1 -0.000018802 -0.000055530 -0.000066323 9 6 -0.000041950 0.000254287 -0.000322837 10 6 -0.000129407 -0.000125198 0.000289389 11 1 -0.000065612 -0.000086983 -0.000038834 12 6 0.000105645 0.000330869 -0.000854623 13 6 0.000324502 -0.000530886 -0.000244166 14 1 -0.000994419 -0.000359912 0.000615950 15 1 0.000283214 0.000457935 -0.000235080 16 6 -0.000213136 -0.000502040 -0.000271229 17 6 -0.000229639 -0.000116698 0.000189078 18 1 -0.000114946 -0.000147489 0.000232445 19 6 0.000073957 0.000260825 -0.000133794 20 1 -0.000063394 0.000011482 0.000029749 21 1 0.000015606 -0.000069206 0.000013818 22 1 -0.000042250 -0.000191035 0.000063082 23 6 0.000016825 -0.000105094 -0.000080903 24 1 0.000652660 0.000096825 0.000018585 25 1 0.000541560 -0.000513441 -0.000511280 26 6 0.000167593 0.000537172 -0.000579917 27 1 -0.000931293 -0.001855595 -0.000907510 28 1 -0.000004359 0.000395995 -0.000203738 29 6 -0.000130669 -0.000293777 0.000194934 30 1 0.000117971 -0.000148632 0.000026219 31 1 -0.000138286 -0.000217487 0.000122066 32 6 -0.000085847 -0.000155557 0.000005346 33 1 -0.000051392 0.000184920 0.000151364 34 1 -0.000053789 0.000038206 -0.000208514 35 1 0.000329392 -0.000081325 0.000104473 36 1 0.000180329 0.000242835 -0.000221818 37 6 0.000510442 0.000136658 0.000129728 38 1 0.000065389 0.000065693 0.000049674 39 1 -0.000631057 0.001082032 -0.000139639 40 6 -0.000074884 -0.000470451 -0.000463294 41 1 0.000112677 0.000166735 -0.000135492 42 1 -0.000056974 0.000266684 0.000151747 43 6 0.000030837 -0.001001751 0.000591592 44 1 -0.000167006 0.000224700 0.000085551 45 1 -0.000025200 -0.000082972 -0.000230341 46 6 0.000699410 0.000440832 -0.000387937 47 1 0.000012438 0.000202456 -0.000060295 48 1 0.000170826 0.000026107 0.000027936 49 6 -0.000562132 0.000220991 0.000625804 50 6 -0.000039452 -0.000093110 0.000216146 51 1 0.000038019 0.000108085 0.000058429 52 6 0.000148935 -0.000078447 -0.000145402 53 6 0.000194451 -0.000145994 0.000033121 54 1 -0.000042173 -0.000004381 -0.000022005 55 6 -0.000403162 -0.000358892 0.000175620 56 6 0.000453912 -0.001183361 -0.000051837 57 6 -0.000062856 0.000022919 0.000037133 58 1 -0.000010379 0.000027348 0.000024146 59 1 0.000046031 0.000021870 -0.000006735 60 1 0.000034576 0.000066423 -0.000020624 61 6 -0.000167391 -0.000008115 0.000139784 62 1 0.000062698 -0.000050251 0.000035561 63 1 -0.000038679 0.000010096 -0.000008999 64 1 -0.000663230 -0.000012421 0.000214396 65 8 -0.002175391 -0.004411124 0.007088934 66 6 0.002741454 0.006006231 -0.009184375 67 6 -0.004484965 -0.008841282 0.008050417 68 8 0.000937601 0.003403561 -0.001925105 69 8 0.004188015 0.003222663 -0.000619858 70 6 -0.004124162 -0.002832429 -0.001650194 71 6 0.005010161 0.004215426 0.003535736 72 8 -0.001229442 -0.001446384 -0.000659783 73 8 -0.002680307 -0.001326304 -0.000430587 74 6 0.000079694 0.000424949 0.000538830 75 1 -0.000021910 0.000122755 -0.000120631 76 6 -0.000009639 -0.000230557 -0.000357362 77 1 0.000051760 -0.000055231 0.000065369 78 1 -0.000011542 0.000047151 0.000042952 79 1 -0.000028020 0.000013237 0.000030589 80 6 0.000368207 0.000300081 0.000289199 81 1 -0.000091272 -0.000038953 -0.000037449 82 1 -0.000107381 -0.000044412 0.000002886 83 1 -0.000199993 -0.000202868 -0.000004331 84 13 0.001843199 0.000042426 -0.000554794 85 6 -0.000364124 -0.000084722 -0.001836732 86 1 0.000294015 -0.000361772 -0.000474149 87 1 -0.000679804 -0.001137902 0.001361605 88 1 -0.000147814 -0.000406232 -0.000009850 89 6 0.002033626 -0.001001613 0.000728921 90 1 0.000740448 0.000232646 0.000508425 91 1 0.000065224 0.001709019 -0.002127304 92 1 0.000029716 -0.001014574 -0.000190652 93 1 0.000989046 0.002117951 0.000518577 94 1 0.001532149 0.000478030 -0.000819245 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184375 RMS 0.001435770 Leave Link 716 at Sun May 3 10:31:03 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011612137 RMS 0.001074309 Search for a local minimum. Step number 9 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10743D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.49D-03 DEPred=-2.26D-03 R= 6.58D-01 SS= 1.41D+00 RLast= 3.94D-01 DXNew= 6.0000D-01 1.1818D+00 Trust test= 6.58D-01 RLast= 3.94D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00347 0.00361 0.00421 0.00458 Eigenvalues --- 0.00474 0.00516 0.00538 0.00563 0.00642 Eigenvalues --- 0.00652 0.00702 0.00713 0.00717 0.00864 Eigenvalues --- 0.00967 0.01043 0.01062 0.01173 0.01434 Eigenvalues --- 0.01465 0.01528 0.01530 0.01571 0.01579 Eigenvalues --- 0.01632 0.01761 0.01942 0.02009 0.02034 Eigenvalues --- 0.02108 0.02121 0.02130 0.02141 0.02151 Eigenvalues --- 0.02168 0.02176 0.02198 0.02297 0.02394 Eigenvalues --- 0.02538 0.02597 0.02628 0.03140 0.03208 Eigenvalues --- 0.03442 0.03539 0.03835 0.04012 0.04053 Eigenvalues --- 0.04075 0.04174 0.04195 0.04278 0.04286 Eigenvalues --- 0.04442 0.04600 0.04678 0.04882 0.04922 Eigenvalues --- 0.05018 0.05070 0.05080 0.05153 0.05200 Eigenvalues --- 0.05437 0.05533 0.05575 0.05582 0.05617 Eigenvalues --- 0.05641 0.05665 0.05672 0.05695 0.05730 Eigenvalues --- 0.05738 0.05767 0.05823 0.05833 0.05854 Eigenvalues --- 0.05880 0.05926 0.06224 0.06315 0.06822 Eigenvalues --- 0.07036 0.07043 0.07066 0.07082 0.07084 Eigenvalues --- 0.07106 0.07112 0.07127 0.07164 0.07196 Eigenvalues --- 0.07238 0.07267 0.07286 0.07443 0.07557 Eigenvalues --- 0.07673 0.07848 0.07993 0.08187 0.08458 Eigenvalues --- 0.08790 0.09171 0.09335 0.09489 0.09695 Eigenvalues --- 0.09769 0.10042 0.10622 0.10943 0.11198 Eigenvalues --- 0.11380 0.11981 0.12236 0.12986 0.13491 Eigenvalues --- 0.15394 0.15794 0.15946 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16019 0.16035 0.16109 0.16711 Eigenvalues --- 0.16874 0.18378 0.18796 0.19224 0.19346 Eigenvalues --- 0.19863 0.20102 0.20473 0.20753 0.21950 Eigenvalues --- 0.23457 0.23470 0.23501 0.23544 0.23982 Eigenvalues --- 0.24360 0.24599 0.24925 0.24958 0.24977 Eigenvalues --- 0.24982 0.24995 0.25000 0.25028 0.25038 Eigenvalues --- 0.25125 0.25357 0.25693 0.25881 0.27113 Eigenvalues --- 0.27191 0.27355 0.28298 0.28641 0.28816 Eigenvalues --- 0.29028 0.29245 0.29950 0.30092 0.30457 Eigenvalues --- 0.30474 0.30502 0.30584 0.30641 0.30751 Eigenvalues --- 0.31322 0.31419 0.31493 0.31918 0.31936 Eigenvalues --- 0.31949 0.32056 0.32172 0.33340 0.33459 Eigenvalues --- 0.33691 0.33742 0.33788 0.33803 0.34001 Eigenvalues --- 0.34027 0.34105 0.34113 0.34153 0.34157 Eigenvalues --- 0.34161 0.34192 0.34208 0.34222 0.34231 Eigenvalues --- 0.34253 0.34253 0.34259 0.34271 0.34277 Eigenvalues --- 0.34307 0.34314 0.34325 0.34374 0.34395 Eigenvalues --- 0.34403 0.34406 0.34408 0.34425 0.34438 Eigenvalues --- 0.34467 0.34475 0.34476 0.34487 0.34497 Eigenvalues --- 0.34587 0.34632 0.34691 0.34779 0.34827 Eigenvalues --- 0.34838 0.34855 0.34887 0.34921 0.34929 Eigenvalues --- 0.34951 0.35171 0.37609 0.37718 0.39269 Eigenvalues --- 0.40031 0.41020 0.41591 0.42102 0.44038 Eigenvalues --- 0.44124 0.45009 0.45409 0.45737 0.46387 Eigenvalues --- 0.46659 0.46747 0.47387 0.54028 0.55699 Eigenvalues --- 0.58144 0.59153 0.65073 0.98293 1.00375 Eigenvalues --- 1.03365 RFO step: Lambda=-2.31979202D-03 EMin= 2.73735535D-03 Quartic linear search produced a step of -0.20250. Iteration 1 RMS(Cart)= 0.05501393 RMS(Int)= 0.00106109 Iteration 2 RMS(Cart)= 0.00335101 RMS(Int)= 0.00004988 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00004987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82427 -0.00035 -0.00015 0.00021 0.00007 2.82435 R2 2.82558 0.00090 -0.00027 0.00361 0.00334 2.82892 R3 2.84285 0.00020 -0.00118 0.00367 0.00250 2.84535 R4 3.94772 -0.00229 0.00019 -0.00883 -0.00861 3.93910 R5 2.79863 -0.00064 -0.00026 -0.00096 -0.00122 2.79740 R6 2.81532 0.00064 -0.00015 0.00229 0.00214 2.81746 R7 2.81290 0.00078 -0.00001 0.00187 0.00186 2.81477 R8 4.24695 -0.00155 0.00020 -0.01157 -0.01140 4.23555 R9 2.50884 -0.00150 -0.00028 -0.00234 -0.00263 2.50621 R10 3.41195 0.00027 0.00021 -0.00024 -0.00002 3.41193 R11 2.52850 -0.00079 0.00017 -0.00141 -0.00123 2.52727 R12 3.40158 -0.00252 0.00031 -0.00926 -0.00896 3.39262 R13 2.67645 -0.00191 0.00021 -0.00542 -0.00521 2.67124 R14 2.66112 -0.00123 0.00016 -0.00311 -0.00297 2.65814 R15 2.62172 0.00006 -0.00007 0.00049 0.00043 2.62215 R16 2.84147 0.00008 -0.00043 0.00140 0.00097 2.84244 R17 2.05836 0.00001 0.00001 -0.00004 -0.00003 2.05832 R18 2.64740 0.00010 -0.00011 0.00090 0.00080 2.64820 R19 2.62260 0.00056 -0.00006 0.00149 0.00143 2.62403 R20 2.85154 0.00001 0.00001 -0.00009 -0.00009 2.85145 R21 2.05951 -0.00009 0.00000 -0.00019 -0.00019 2.05932 R22 2.64491 0.00006 -0.00004 0.00021 0.00017 2.64508 R23 2.85856 0.00050 0.00010 0.00140 0.00149 2.86006 R24 2.06740 0.00108 -0.00014 0.00364 0.00349 2.07089 R25 2.07230 0.00008 -0.00016 0.00092 0.00076 2.07306 R26 2.06834 -0.00020 0.00008 -0.00079 -0.00071 2.06763 R27 2.89243 -0.00115 -0.00034 -0.00276 -0.00309 2.88934 R28 2.89792 0.00000 0.00023 -0.00088 -0.00065 2.89727 R29 2.06274 0.00028 0.00009 0.00037 0.00047 2.06320 R30 2.08338 -0.00011 0.00002 -0.00042 -0.00040 2.08297 R31 2.90810 -0.00067 -0.00043 -0.00096 -0.00139 2.90671 R32 2.07192 -0.00004 -0.00001 -0.00009 -0.00009 2.07182 R33 2.06848 0.00001 0.00002 -0.00007 -0.00004 2.06844 R34 2.07262 -0.00003 0.00001 -0.00007 -0.00006 2.07256 R35 2.07609 -0.00001 0.00000 0.00003 0.00003 2.07613 R36 2.06618 0.00064 -0.00008 0.00185 0.00177 2.06795 R37 2.05247 0.00221 -0.00021 0.00432 0.00410 2.05658 R38 2.05942 0.00040 0.00066 -0.00130 -0.00064 2.05878 R39 2.90769 0.00048 0.00018 0.00018 0.00036 2.90805 R40 2.06536 0.00005 0.00000 -0.00027 -0.00026 2.06510 R41 2.06509 -0.00006 0.00007 -0.00026 -0.00019 2.06490 R42 2.91204 0.00019 -0.00016 -0.00006 -0.00022 2.91182 R43 2.06663 -0.00006 -0.00004 -0.00001 -0.00005 2.06658 R44 2.06701 -0.00009 -0.00001 -0.00015 -0.00016 2.06684 R45 2.06513 0.00001 -0.00001 0.00011 0.00010 2.06524 R46 2.05612 0.00112 0.00025 0.00156 0.00182 2.05793 R47 2.90639 0.00033 0.00013 0.00073 0.00086 2.90725 R48 2.06658 -0.00019 -0.00004 -0.00017 -0.00021 2.06637 R49 2.06167 -0.00006 0.00006 -0.00055 -0.00049 2.06118 R50 2.89374 -0.00004 0.00015 0.00010 0.00024 2.89398 R51 2.05948 -0.00007 0.00019 -0.00096 -0.00077 2.05871 R52 2.07724 -0.00003 -0.00009 0.00029 0.00020 2.07744 R53 2.07898 -0.00014 0.00002 -0.00044 -0.00042 2.07855 R54 2.07089 0.00000 -0.00002 0.00006 0.00004 2.07094 R55 2.84039 -0.00028 -0.00003 -0.00154 -0.00157 2.83883 R56 2.63376 0.00032 0.00001 0.00055 0.00056 2.63432 R57 2.65080 -0.00037 -0.00006 -0.00116 -0.00121 2.64959 R58 2.05861 -0.00001 -0.00001 0.00000 0.00000 2.05861 R59 2.63400 0.00022 0.00002 0.00041 0.00043 2.63443 R60 2.64435 0.00001 0.00000 0.00014 0.00014 2.64449 R61 2.85238 0.00007 -0.00004 0.00036 0.00032 2.85270 R62 2.05808 -0.00002 -0.00001 -0.00002 -0.00003 2.05805 R63 2.63404 0.00000 -0.00001 0.00005 0.00005 2.63409 R64 2.66094 -0.00111 0.00010 -0.00251 -0.00241 2.65854 R65 2.84292 0.00000 -0.00001 0.00001 0.00000 2.84292 R66 2.06875 0.00001 0.00005 -0.00017 -0.00012 2.06864 R67 2.06908 0.00002 0.00000 0.00005 0.00004 2.06912 R68 2.07317 0.00003 0.00003 -0.00003 -0.00001 2.07317 R69 2.06983 -0.00001 0.00000 -0.00006 -0.00006 2.06977 R70 2.06774 -0.00001 0.00002 -0.00010 -0.00008 2.06766 R71 2.06991 0.00066 -0.00006 0.00173 0.00167 2.07158 R72 2.59882 -0.00069 -0.00046 0.00342 0.00295 2.60178 R73 3.29779 -0.00146 -0.00252 0.01209 0.00957 3.30736 R74 2.90372 -0.00230 0.00066 -0.00720 -0.00654 2.89717 R75 2.89186 0.00019 -0.00096 0.00348 0.00253 2.89439 R76 2.09493 -0.00232 -0.00027 -0.00563 -0.00590 2.08903 R77 2.27951 0.00177 -0.00036 0.00339 0.00303 2.28253 R78 2.53737 -0.00214 -0.00208 0.00306 0.00098 2.53835 R79 2.68245 -0.00167 -0.00048 -0.00026 -0.00074 2.68171 R80 2.88009 0.00184 -0.00031 0.00603 0.00572 2.88581 R81 2.88367 0.00010 -0.00059 0.00371 0.00312 2.88679 R82 2.07686 -0.00084 0.00004 -0.00332 -0.00327 2.07359 R83 2.27871 -0.00001 -0.00026 0.00032 0.00007 2.27878 R84 2.50991 0.00168 -0.00010 0.00311 0.00301 2.51292 R85 2.74293 0.00029 0.00004 0.00106 0.00110 2.74403 R86 2.06661 -0.00011 0.00002 -0.00029 -0.00027 2.06634 R87 2.86830 -0.00026 0.00008 -0.00110 -0.00102 2.86728 R88 2.87405 -0.00002 -0.00013 0.00002 -0.00011 2.87394 R89 2.06774 0.00005 0.00004 -0.00003 0.00001 2.06775 R90 2.06674 0.00003 0.00002 0.00006 0.00008 2.06682 R91 2.06889 0.00001 0.00000 0.00018 0.00017 2.06906 R92 2.06876 0.00009 0.00003 0.00027 0.00030 2.06906 R93 2.06666 -0.00002 -0.00004 0.00003 -0.00001 2.06665 R94 2.06813 0.00012 -0.00005 0.00050 0.00045 2.06858 R95 2.06548 0.00017 0.00002 0.00095 0.00097 2.06645 R96 2.07283 -0.00137 -0.00020 -0.00352 -0.00372 2.06911 R97 2.06746 0.00012 0.00016 -0.00010 0.00006 2.06752 R98 2.06227 0.00092 0.00073 0.00007 0.00080 2.06307 R99 2.05605 0.00248 0.00123 0.00247 0.00371 2.05975 R100 2.06390 -0.00049 0.00042 -0.00217 -0.00175 2.06215 A1 1.90801 -0.00019 -0.00024 -0.00438 -0.00469 1.90332 A2 1.85141 -0.00007 -0.00025 -0.00057 -0.00081 1.85060 A3 1.97668 0.00035 0.00094 -0.00296 -0.00207 1.97461 A4 1.88127 0.00109 -0.00045 0.01785 0.01742 1.89869 A5 1.90058 -0.00042 0.00151 -0.01211 -0.01063 1.88995 A6 1.94318 -0.00069 -0.00164 0.00360 0.00198 1.94517 A7 1.82740 0.00000 -0.00004 -0.00139 -0.00142 1.82598 A8 1.99594 -0.00043 -0.00029 -0.00414 -0.00441 1.99153 A9 1.84469 0.00004 0.00014 0.00056 0.00069 1.84539 A10 1.86439 0.00067 0.00133 0.00187 0.00319 1.86758 A11 2.00894 -0.00042 -0.00137 0.00263 0.00127 2.01021 A12 1.92448 0.00009 0.00012 0.00023 0.00033 1.92481 A13 2.23120 -0.00007 -0.00011 -0.00412 -0.00423 2.22697 A14 2.11761 -0.00138 -0.00128 -0.00190 -0.00319 2.11442 A15 2.06709 -0.00154 0.00030 -0.00567 -0.00537 2.06172 A16 2.14087 0.00044 -0.00012 0.00150 0.00138 2.14225 A17 2.07521 0.00110 -0.00018 0.00415 0.00399 2.07920 A18 2.08612 -0.00011 0.00019 -0.00150 -0.00133 2.08478 A19 2.06824 -0.00068 0.00005 -0.00230 -0.00228 2.06596 A20 2.12801 0.00080 -0.00030 0.00440 0.00406 2.13207 A21 2.07080 0.00003 0.00026 -0.00128 -0.00104 2.06976 A22 2.13445 -0.00024 -0.00008 -0.00035 -0.00044 2.13401 A23 2.07789 0.00021 -0.00020 0.00175 0.00153 2.07942 A24 2.05097 -0.00013 -0.00002 0.00018 0.00015 2.05112 A25 2.10761 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-1.50468 D246 1.46034 0.00298 -0.00074 0.02785 0.02699 1.48733 D247 3.05900 0.00240 -0.00070 -0.00802 -0.00881 3.05019 D248 -1.11801 0.00253 -0.00094 -0.00444 -0.00548 -1.12349 D249 0.95542 0.00234 -0.00075 -0.00633 -0.00716 0.94825 D250 -0.96970 -0.00277 0.00173 0.00071 0.00253 -0.96717 D251 1.13648 -0.00264 0.00148 0.00430 0.00586 1.14234 D252 -3.07328 -0.00283 0.00167 0.00241 0.00417 -3.06911 D253 0.97554 0.00027 0.00066 -0.00120 -0.00053 0.97501 D254 3.08172 0.00040 0.00041 0.00238 0.00279 3.08452 D255 -1.12804 0.00021 0.00060 0.00049 0.00111 -1.12693 D256 -3.03460 -0.00465 0.00415 0.00997 0.01373 -3.02087 D257 -0.06074 0.00129 0.02883 0.00322 0.03243 -0.02831 D258 2.75743 0.00211 -0.00960 0.05394 0.04432 2.80175 D259 -1.35457 0.00060 -0.00815 0.04229 0.03415 -1.32042 D260 0.76505 -0.00016 -0.01101 0.04289 0.03188 0.79694 D261 -0.05389 -0.00185 -0.02070 0.01057 -0.01022 -0.06411 D262 3.06007 0.00006 0.00545 0.05115 0.05665 3.11672 D263 -2.21381 0.00041 -0.01950 0.01234 -0.00723 -2.22104 D264 0.90015 0.00232 0.00665 0.05292 0.05963 0.95979 D265 1.97290 -0.00052 -0.02020 0.01232 -0.00792 1.96498 D266 -1.19632 0.00140 0.00595 0.05290 0.05895 -1.13738 D267 -1.02970 -0.00072 -0.00276 0.00869 0.00590 -1.02379 D268 1.04481 -0.00018 -0.00290 0.02108 0.01820 1.06300 D269 3.13591 -0.00036 -0.00299 0.01538 0.01237 -3.13492 D270 1.06252 -0.00057 -0.00040 0.00521 0.00480 1.06732 D271 3.13702 -0.00003 -0.00054 0.01760 0.01709 -3.12907 D272 -1.05506 -0.00020 -0.00063 0.01190 0.01126 -1.04380 D273 3.13215 0.00053 0.00055 0.01028 0.01083 -3.14020 D274 -1.07653 0.00107 0.00042 0.02267 0.02313 -1.05341 D275 1.01457 0.00090 0.00033 0.01698 0.01730 1.03186 D276 3.08643 -0.00012 -0.01086 0.00908 -0.00157 3.08486 D277 -0.08257 0.00179 0.01525 0.04951 0.06454 -0.01802 D278 0.62047 0.00018 0.00059 0.01009 0.01069 0.63116 D279 2.68157 0.00023 0.00026 0.01147 0.01172 2.69329 D280 -1.46218 0.00006 0.00037 0.01096 0.01133 -1.45085 D281 -3.12325 0.00009 0.00023 0.00055 0.00078 -3.12247 D282 -1.03302 0.00004 0.00026 -0.00002 0.00024 -1.03278 D283 1.07259 0.00010 0.00035 0.00061 0.00097 1.07356 D284 -1.09735 0.00000 -0.00033 0.00169 0.00136 -1.09599 D285 0.99288 -0.00004 -0.00030 0.00112 0.00082 0.99370 D286 3.09849 0.00001 -0.00021 0.00175 0.00154 3.10004 D287 1.07076 -0.00002 -0.00032 0.00199 0.00167 1.07243 D288 -3.12220 -0.00006 -0.00029 0.00142 0.00113 -3.12107 D289 -1.01658 -0.00001 -0.00020 0.00205 0.00185 -1.01473 D290 -1.05057 0.00004 -0.00143 0.00275 0.00132 -1.04925 D291 1.06135 -0.00002 -0.00128 0.00165 0.00036 1.06172 D292 -3.13640 0.00004 -0.00130 0.00284 0.00154 -3.13486 D293 -3.10425 0.00002 -0.00150 0.00394 0.00243 -3.10182 D294 -0.99232 -0.00004 -0.00136 0.00284 0.00148 -0.99085 D295 1.09311 0.00002 -0.00138 0.00403 0.00266 1.09576 D296 1.00749 0.00001 -0.00153 0.00358 0.00205 1.00954 D297 3.11942 -0.00005 -0.00138 0.00248 0.00109 3.12051 D298 -1.07834 0.00002 -0.00140 0.00367 0.00227 -1.07607 Item Value Threshold Converged? Maximum Force 0.011612 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.329834 0.001800 NO RMS Displacement 0.055914 0.001200 NO Predicted change in Energy=-1.344713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 10:31:04 2015, MaxMem= 5426380800 cpu: 7.4 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.30D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.581087 -0.516888 -1.023587 2 7 0 -1.385616 -2.702171 0.545528 3 8 0 -0.172335 1.094567 1.104437 4 8 0 -2.493225 -0.280796 1.533711 5 6 0 -0.555177 2.122240 0.358641 6 6 0 -0.394945 3.424183 0.885339 7 6 0 -0.765328 4.520325 0.119390 8 1 0 -0.636258 5.517068 0.539196 9 6 0 -1.296848 4.386626 -1.170358 10 6 0 -1.455309 3.100339 -1.668855 11 1 0 -1.872894 2.962680 -2.665959 12 6 0 -1.104310 1.966487 -0.926972 13 6 0 0.141330 3.568693 2.283199 14 1 0 1.120396 3.089149 2.394524 15 1 0 -0.522577 3.072637 3.001949 16 6 0 -0.998958 -1.778283 -1.707721 17 6 0 -0.794206 -2.978633 -0.783064 18 1 0 0.231576 4.622236 2.564352 19 6 0 -1.671077 5.603232 -1.980711 20 1 0 -2.383354 6.238164 -1.440774 21 1 0 -2.131299 5.321687 -2.933081 22 1 0 -0.793602 6.221747 -2.205091 23 6 0 -1.413877 0.616315 -1.536737 24 1 0 -1.283091 0.675802 -2.625940 25 1 0 -2.460956 0.355955 -1.354086 26 6 0 0.852476 -0.283750 -1.420645 27 1 0 1.503573 -0.593606 -0.605512 28 1 0 0.995617 0.787640 -1.556855 29 6 0 1.117119 -1.083786 -2.708291 30 1 0 1.958698 -1.763904 -2.555305 31 1 0 1.380037 -0.420402 -3.535806 32 6 0 -0.185460 -1.851512 -3.005206 33 1 0 -0.003727 -2.889093 -3.299025 34 1 0 -0.739371 -1.378868 -3.821311 35 1 0 -2.068509 -1.697355 -1.911531 36 1 0 -1.315183 -3.836029 -1.239612 37 6 0 0.653734 -3.393003 -0.470474 38 1 0 1.049072 -4.040719 -1.256954 39 1 0 1.315657 -2.531571 -0.394715 40 6 0 0.580622 -4.084744 0.901742 41 1 0 0.708536 -5.167394 0.816895 42 1 0 1.355149 -3.696997 1.564654 43 6 0 -0.814966 -3.751922 1.437313 44 1 0 -0.812831 -3.384516 2.462909 45 1 0 -1.464546 -4.636724 1.376439 46 6 0 -2.867209 -2.847633 0.594113 47 1 0 -3.142643 -3.779932 0.079539 48 1 0 -3.109056 -2.976428 1.655199 49 6 0 -3.688995 -1.702185 0.075124 50 6 0 -4.672051 -1.874327 -0.898152 51 1 0 -4.800007 -2.853890 -1.357284 52 6 0 -5.496551 -0.817691 -1.281804 53 6 0 -5.315540 0.416604 -0.647702 54 1 0 -5.954726 1.251489 -0.931412 55 6 0 -4.338859 0.628967 0.323869 56 6 0 -3.501846 -0.447058 0.671386 57 6 0 -6.578248 -1.006401 -2.317736 58 1 0 -6.328654 -1.814040 -3.013249 59 1 0 -6.733309 -0.092852 -2.901057 60 1 0 -7.537518 -1.260219 -1.849817 61 6 0 -4.131881 1.971816 0.969755 62 1 0 -4.134485 1.884754 2.061563 63 1 0 -4.917091 2.673744 0.673229 64 1 0 -3.162496 2.400110 0.689427 65 8 0 0.343681 -1.301496 2.177462 66 6 0 1.160666 -0.729582 3.126688 67 6 0 2.223051 0.233884 2.584907 68 8 0 2.735451 1.105244 3.246055 69 8 0 2.652081 -0.111699 1.359839 70 6 0 3.742129 0.614744 0.814017 71 6 0 4.317402 -0.264915 -0.293822 72 8 0 3.942088 -1.377085 -0.570145 73 8 0 5.333711 0.353487 -0.887968 74 6 0 6.064203 -0.351731 -1.926034 75 1 0 5.341529 -0.953938 -2.483478 76 6 0 6.663606 0.718840 -2.818667 77 1 0 7.214790 0.247612 -3.638071 78 1 0 5.880098 1.351429 -3.245470 79 1 0 7.356204 1.350048 -2.252371 80 6 0 7.103734 -1.251497 -1.275877 81 1 0 7.805987 -0.656033 -0.683363 82 1 0 6.630138 -1.992966 -0.626300 83 1 0 7.666417 -1.784103 -2.049164 84 13 0 -0.794424 -0.599463 1.048306 85 6 0 0.367520 -0.048212 4.245879 86 1 0 1.022720 0.321617 5.039432 87 1 0 -0.202459 0.792639 3.837281 88 1 0 -0.333543 -0.773732 4.669140 89 6 0 3.333595 2.001638 0.320808 90 1 0 2.555791 1.934559 -0.442339 91 1 0 2.944974 2.580081 1.158912 92 1 0 4.200818 2.517348 -0.094853 93 1 0 1.769967 -1.534230 3.577630 94 1 0 4.522002 0.719587 1.578779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1028574 0.0603161 0.0530342 Leave Link 202 at Sun May 3 10:31:05 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6761.0045998139 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1152345138 Hartrees. Nuclear repulsion after empirical dispersion term = 6760.8893653001 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5252 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-09 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 409 GePol: Fraction of low-weight points (<1% of avg) = 7.79% GePol: Cavity surface area = 668.185 Ang**2 GePol: Cavity volume = 859.369 Ang**3 Leave Link 301 at Sun May 3 10:31:05 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6098 NPtTot= 779432 NUsed= 823353 NTot= 823385 NSgBfM= 789 791 792 794 795 NAtAll= 94 94. Leave Link 302 at Sun May 3 10:31:07 2015, MaxMem= 5426380800 cpu: 29.2 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 10:31:08 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25405755421 Leave Link 401 at Sun May 3 10:31:26 2015, MaxMem= 5426380800 cpu: 218.2 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822494 words used for storage of precomputed grid. IEnd= 3081410 IEndB= 3081410 NGot= 5426380800 MDV= 5424058213 LenX= 5424058213 LenY= 5423316031 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.60188033945 DIIS: error= 3.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.60188033945 IErMin= 1 ErrMin= 3.15D-03 ErrMax= 3.15D-03 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 1.41D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.364 Goal= None Shift= 0.000 GapD= 0.364 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.99D-04 MaxDP=1.70D-02 OVMax= 1.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.12D-04 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62447670502 Delta-E= -0.022596365570 Rises=F Damp=F DIIS: error= 5.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62447670502 IErMin= 2 ErrMin= 5.11D-04 ErrMax= 5.11D-04 EMaxC= 1.00D-01 BMatC= 6.44D-04 BMatP= 1.41D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 Coeff-Com: -0.160D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.159D+00 0.116D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=5.26D-03 DE=-2.26D-02 OVMax= 4.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.04D-05 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62566084003 Delta-E= -0.001184135011 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62566084003 IErMin= 2 ErrMin= 5.11D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 3.39D-04 BMatP= 6.44D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: -0.100D+00 0.569D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.997D-01 0.566D+00 0.534D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=1.91D-03 DE=-1.18D-03 OVMax= 3.62D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.80D-05 CP: 1.00D+00 1.18D+00 8.94D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62589695182 Delta-E= -0.000236111788 Rises=F Damp=F DIIS: error= 1.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62589695182 IErMin= 4 ErrMin= 1.94D-04 ErrMax= 1.94D-04 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 3.39D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.94D-03 Coeff-Com: 0.218D-03-0.518D-01 0.182D+00 0.870D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D-03-0.517D-01 0.181D+00 0.870D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.09D-03 DE=-2.36D-04 OVMax= 9.71D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.66D-06 CP: 1.00D+00 1.19D+00 9.96D-01 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592255518 Delta-E= -0.000025603362 Rises=F Damp=F DIIS: error= 5.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62592255518 IErMin= 5 ErrMin= 5.20D-05 ErrMax= 5.20D-05 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 2.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-02-0.664D-01 0.504D-01 0.425D+00 0.584D+00 Coeff: 0.712D-02-0.664D-01 0.504D-01 0.425D+00 0.584D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=4.07D-04 DE=-2.56D-05 OVMax= 3.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 1.19D+00 1.03D+00 1.11D+00 8.42D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592619868 Delta-E= -0.000003643501 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62592619868 IErMin= 6 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-02-0.170D-01-0.114D-01 0.146D-01 0.206D+00 0.805D+00 Coeff: 0.263D-02-0.170D-01-0.114D-01 0.146D-01 0.206D+00 0.805D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.33D-04 DE=-3.64D-06 OVMax= 2.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.88D-07 CP: 1.00D+00 1.19D+00 1.03D+00 1.13D+00 9.08D-01 CP: 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592669341 Delta-E= -0.000000494729 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62592669341 IErMin= 7 ErrMin= 7.49D-06 ErrMax= 7.49D-06 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 3.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.413D-02-0.108D-01-0.564D-01-0.167D-01 0.266D+00 Coeff-Com: 0.814D+00 Coeff: -0.170D-03 0.413D-02-0.108D-01-0.564D-01-0.167D-01 0.266D+00 Coeff: 0.814D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.38D-07 MaxDP=6.96D-05 DE=-4.95D-07 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.19D+00 1.03D+00 1.13D+00 9.57D-01 CP: 1.29D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592677610 Delta-E= -0.000000082684 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62592677610 IErMin= 8 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03 0.366D-02-0.174D-02-0.192D-01-0.320D-01-0.246D-01 Coeff-Com: 0.251D+00 0.823D+00 Coeff: -0.404D-03 0.366D-02-0.174D-02-0.192D-01-0.320D-01-0.246D-01 Coeff: 0.251D+00 0.823D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=4.13D-05 DE=-8.27D-08 OVMax= 6.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.19D+00 1.03D+00 1.13D+00 9.60D-01 CP: 1.33D+00 1.09D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592678776 Delta-E= -0.000000011669 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62592678776 IErMin= 9 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 9.56D-10 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-03 0.913D-03 0.543D-03-0.812D-03-0.972D-02-0.388D-01 Coeff-Com: -0.235D-02 0.298D+00 0.752D+00 Coeff: -0.134D-03 0.913D-03 0.543D-03-0.812D-03-0.972D-02-0.388D-01 Coeff: -0.235D-02 0.298D+00 0.752D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=8.46D-08 MaxDP=5.26D-06 DE=-1.17D-08 OVMax= 2.74D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.05D-08 CP: 1.00D+00 1.19D+00 1.03D+00 1.13D+00 9.60D-01 CP: 1.34D+00 1.12D+00 1.20D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592678943 Delta-E= -0.000000001668 Rises=F Damp=F DIIS: error= 9.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62592678943 IErMin=10 ErrMin= 9.41D-07 ErrMax= 9.41D-07 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 9.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-04-0.440D-03 0.678D-03 0.423D-02 0.299D-02-0.133D-01 Coeff-Com: -0.638D-01-0.541D-01 0.386D+00 0.738D+00 Coeff: 0.310D-04-0.440D-03 0.678D-03 0.423D-02 0.299D-02-0.133D-01 Coeff: -0.638D-01-0.541D-01 0.386D+00 0.738D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=6.63D-06 DE=-1.67D-09 OVMax= 1.46D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.80D-08 CP: 1.00D+00 1.19D+00 1.03D+00 1.13D+00 9.59D-01 CP: 1.34D+00 1.13D+00 1.25D+00 1.15D+00 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592678981 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62592678981 IErMin=11 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.271D-03 0.159D-03 0.153D-02 0.235D-02 0.757D-03 Coeff-Com: -0.220D-01-0.595D-01 0.347D-01 0.257D+00 0.785D+00 Coeff: 0.278D-04-0.271D-03 0.159D-03 0.153D-02 0.235D-02 0.757D-03 Coeff: -0.220D-01-0.595D-01 0.347D-01 0.257D+00 0.785D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.27D-06 DE=-3.82D-10 OVMax= 5.20D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.88D-09 CP: 1.00D+00 1.19D+00 1.03D+00 1.13D+00 9.59D-01 CP: 1.34D+00 1.12D+00 1.26D+00 1.21D+00 1.12D+00 CP: 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592678996 Delta-E= -0.000000000149 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.62592678996 IErMin=12 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 4.25D-12 BMatP= 2.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-05-0.176D-04-0.610D-04-0.203D-03 0.346D-03 0.267D-02 Coeff-Com: 0.327D-02-0.124D-01-0.542D-01-0.354D-01 0.276D+00 0.820D+00 Coeff: 0.428D-05-0.176D-04-0.610D-04-0.203D-03 0.346D-03 0.267D-02 Coeff: 0.327D-02-0.124D-01-0.542D-01-0.354D-01 0.276D+00 0.820D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.19D-09 MaxDP=1.48D-06 DE=-1.49D-10 OVMax= 1.94D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.10D-09 CP: 1.00D+00 1.19D+00 1.03D+00 1.13D+00 9.59D-01 CP: 1.34D+00 1.12D+00 1.26D+00 1.21D+00 1.20D+00 CP: 1.24D+00 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62592678987 Delta-E= 0.000000000096 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2241.62592678996 IErMin=13 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D-01 BMatC= 6.94D-13 BMatP= 4.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-05 0.329D-04-0.491D-04-0.309D-03-0.193D-03 0.996D-03 Coeff-Com: 0.460D-02 0.367D-02-0.273D-01-0.528D-01-0.300D-02 0.336D+00 Coeff-Com: 0.738D+00 Coeff: -0.231D-05 0.329D-04-0.491D-04-0.309D-03-0.193D-03 0.996D-03 Coeff: 0.460D-02 0.367D-02-0.273D-01-0.528D-01-0.300D-02 0.336D+00 Coeff: 0.738D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.78D-09 MaxDP=4.52D-07 DE= 9.64D-11 OVMax= 5.62D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62592679 A.U. after 13 cycles Convg = 0.2775D-08 -V/T = 2.0049 KE= 2.230696385963D+03 PE=-1.876370465379D+04 EE= 7.530492975742D+03 Leave Link 502 at Sun May 3 10:41:47 2015, MaxMem= 5426380800 cpu: 7401.4 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 224 Leave Link 701 at Sun May 3 10:42:06 2015, MaxMem= 5426380800 cpu: 224.0 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 10:42:06 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 10:45:30 2015, MaxMem= 5426380800 cpu: 2438.1 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 8.40524269D-01-1.98004939D+00-3.50376176D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000452738 0.000319493 0.000045470 2 7 -0.001087724 0.000243850 -0.000517554 3 8 -0.000646994 -0.001134352 -0.000225170 4 8 -0.000099669 0.001466648 -0.000028189 5 6 -0.000596233 0.000044503 0.000562127 6 6 -0.000808688 0.000200569 0.000075774 7 6 -0.000095105 -0.000020393 0.000135883 8 1 0.000176869 0.000124047 -0.000051889 9 6 0.000015972 -0.000200989 -0.000269392 10 6 -0.000420525 -0.000170425 0.000264298 11 1 0.000029509 0.000008707 -0.000116016 12 6 -0.000837884 0.000067497 0.001461706 13 6 0.000009216 -0.000176642 0.000069329 14 1 0.000677313 0.000346432 -0.000106028 15 1 -0.000256918 0.000341205 -0.000075369 16 6 -0.000044659 -0.000099084 0.000637184 17 6 -0.000125628 -0.000247452 0.000260160 18 1 -0.000120116 0.000145687 -0.000014729 19 6 0.000267645 0.000149835 -0.000251902 20 1 -0.000080787 0.000023130 0.000026075 21 1 0.000036026 -0.000035060 0.000014842 22 1 -0.000039100 -0.000057118 0.000053059 23 6 -0.000368688 0.000076887 -0.000530574 24 1 -0.000207716 -0.000198374 -0.000041053 25 1 -0.000806916 0.000057804 0.000536459 26 6 0.000608849 -0.000445508 -0.001025013 27 1 -0.000132005 -0.000005865 -0.000464823 28 1 0.000249690 0.000893705 -0.000656315 29 6 0.000203479 0.000107226 0.000153320 30 1 0.000113664 -0.000049396 0.000053763 31 1 -0.000034641 -0.000128928 0.000259972 32 6 -0.000340083 -0.000079703 -0.000100559 33 1 0.000016495 0.000174609 0.000189930 34 1 -0.000060599 0.000124983 -0.000184843 35 1 -0.000081826 0.000093097 0.000198353 36 1 0.000031603 0.000038710 -0.000000104 37 6 0.000337565 0.000100984 -0.000026492 38 1 -0.000026243 0.000012168 -0.000002365 39 1 -0.000102818 0.000376491 -0.000041027 40 6 0.000089631 0.000119230 -0.000260744 41 1 -0.000115981 0.000107319 -0.000089851 42 1 0.000016934 -0.000122050 -0.000086788 43 6 0.000540199 -0.000570338 0.000312941 44 1 -0.000030045 0.000052602 0.000100752 45 1 -0.000045629 0.000010351 -0.000078892 46 6 0.000358229 -0.000008543 -0.000160039 47 1 -0.000008147 -0.000039576 -0.000050726 48 1 -0.000215711 -0.000008782 0.000035554 49 6 0.000205544 -0.000181319 -0.000089722 50 6 0.000077682 0.000179186 -0.000123288 51 1 -0.000037330 0.000084654 0.000057024 52 6 -0.000057999 -0.000081081 0.000276890 53 6 -0.000122715 -0.000008892 -0.000240954 54 1 0.000021306 -0.000030721 -0.000065658 55 6 0.000629440 0.000414919 -0.000509777 56 6 0.000528863 -0.001175285 -0.000092236 57 6 -0.000016418 0.000085304 -0.000224823 58 1 -0.000038097 -0.000012015 0.000049031 59 1 0.000006235 -0.000001508 0.000032276 60 1 0.000029833 0.000007096 -0.000008739 61 6 0.000125457 0.000226450 -0.000297873 62 1 0.000091431 -0.000095160 -0.000040862 63 1 0.000009966 0.000041834 -0.000019209 64 1 0.001082220 -0.000068339 -0.000418759 65 8 -0.000137980 -0.000677291 0.004205807 66 6 0.000331142 0.002382795 -0.005196185 67 6 -0.002314030 -0.006056931 0.002097388 68 8 -0.000805944 0.002134646 0.002246710 69 8 0.002557662 0.001670564 -0.003114489 70 6 -0.001350640 0.001927699 0.000808813 71 6 -0.002204103 -0.003787392 -0.000099128 72 8 0.001511185 0.001520292 -0.000094412 73 8 0.000450241 0.001665421 -0.000718569 74 6 -0.000066412 -0.000416369 -0.000391828 75 1 0.000112615 -0.000019616 0.000023908 76 6 0.000166222 -0.000004969 -0.000250358 77 1 0.000026761 -0.000019089 0.000092279 78 1 -0.000098327 0.000096529 -0.000041869 79 1 0.000042614 0.000005257 0.000019822 80 6 -0.000056545 -0.000456413 0.000416187 81 1 -0.000012181 0.000138678 0.000019398 82 1 -0.000034449 0.000207657 0.000088515 83 1 -0.000058359 0.000098211 0.000006525 84 13 0.001753526 -0.001061769 0.000275924 85 6 0.000330593 0.000003281 0.000700639 86 1 0.000313401 -0.000085537 0.000502628 87 1 -0.000233870 -0.000246771 0.000138970 88 1 0.000080979 -0.000192616 0.000023970 89 6 0.001362327 -0.000761991 -0.000109827 90 1 0.000739723 0.000049618 0.000451434 91 1 -0.000108165 0.000388717 -0.000451654 92 1 -0.000443201 0.000044958 0.000325738 93 1 -0.000110460 0.000091045 -0.000157528 94 1 0.000231184 -0.000052929 -0.000092632 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056931 RMS 0.000828143 Leave Link 716 at Sun May 3 10:45:30 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005858808 RMS 0.000794942 Search for a local minimum. Step number 10 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79494D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -9.08D-04 DEPred=-1.34D-03 R= 6.75D-01 SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.0091D+00 7.6847D-01 Trust test= 6.75D-01 RLast= 2.56D-01 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 -1 1 0 -1 0 0 Use linear search instead of GDIIS. DSYEVD returned Info= 311 IAlg= 4 N= 276 NDim= 276 NE2= 19648653 trying DSYEV. Eigenvalues --- 0.00266 0.00346 0.00361 0.00409 0.00454 Eigenvalues --- 0.00474 0.00516 0.00538 0.00573 0.00642 Eigenvalues --- 0.00648 0.00668 0.00712 0.00722 0.00828 Eigenvalues --- 0.00970 0.01024 0.01059 0.01265 0.01435 Eigenvalues --- 0.01480 0.01492 0.01540 0.01566 0.01576 Eigenvalues --- 0.01625 0.01763 0.01916 0.02028 0.02105 Eigenvalues --- 0.02112 0.02126 0.02130 0.02149 0.02168 Eigenvalues --- 0.02172 0.02195 0.02214 0.02301 0.02404 Eigenvalues --- 0.02529 0.02593 0.02832 0.03134 0.03201 Eigenvalues --- 0.03405 0.03539 0.03879 0.04021 0.04071 Eigenvalues --- 0.04104 0.04172 0.04194 0.04212 0.04343 Eigenvalues --- 0.04403 0.04634 0.04837 0.04895 0.04930 Eigenvalues --- 0.05043 0.05074 0.05084 0.05161 0.05236 Eigenvalues --- 0.05456 0.05528 0.05583 0.05587 0.05612 Eigenvalues --- 0.05640 0.05666 0.05672 0.05691 0.05715 Eigenvalues --- 0.05736 0.05797 0.05814 0.05826 0.05860 Eigenvalues --- 0.05880 0.05971 0.06255 0.06543 0.06949 Eigenvalues --- 0.07031 0.07068 0.07077 0.07078 0.07094 Eigenvalues --- 0.07097 0.07111 0.07129 0.07162 0.07192 Eigenvalues --- 0.07249 0.07276 0.07344 0.07447 0.07595 Eigenvalues --- 0.07681 0.07871 0.08012 0.08268 0.08424 Eigenvalues --- 0.08759 0.09170 0.09298 0.09433 0.09699 Eigenvalues --- 0.09950 0.10017 0.10638 0.10872 0.11186 Eigenvalues --- 0.11365 0.12187 0.12737 0.12870 0.13546 Eigenvalues --- 0.15249 0.15752 0.15938 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16008 0.16023 0.16067 0.16101 0.16711 Eigenvalues --- 0.16893 0.18442 0.18894 0.19201 0.19335 Eigenvalues --- 0.19900 0.20060 0.20603 0.21491 0.22758 Eigenvalues --- 0.23472 0.23479 0.23506 0.23566 0.24064 Eigenvalues --- 0.24389 0.24853 0.24916 0.24954 0.24982 Eigenvalues --- 0.24988 0.24997 0.25001 0.25015 0.25080 Eigenvalues --- 0.25116 0.25549 0.25712 0.27105 0.27168 Eigenvalues --- 0.27209 0.27767 0.28409 0.28631 0.28777 Eigenvalues --- 0.29073 0.29301 0.29872 0.30194 0.30451 Eigenvalues --- 0.30476 0.30558 0.30640 0.30672 0.30809 Eigenvalues --- 0.31418 0.31491 0.31517 0.31934 0.31943 Eigenvalues --- 0.32049 0.32135 0.32527 0.33441 0.33459 Eigenvalues --- 0.33690 0.33724 0.33788 0.33804 0.34001 Eigenvalues --- 0.34027 0.34105 0.34114 0.34155 0.34157 Eigenvalues --- 0.34167 0.34192 0.34208 0.34222 0.34252 Eigenvalues --- 0.34253 0.34259 0.34271 0.34277 0.34302 Eigenvalues --- 0.34313 0.34319 0.34326 0.34374 0.34395 Eigenvalues --- 0.34402 0.34407 0.34411 0.34438 0.34462 Eigenvalues --- 0.34468 0.34475 0.34482 0.34490 0.34582 Eigenvalues --- 0.34613 0.34659 0.34776 0.34821 0.34824 Eigenvalues --- 0.34854 0.34887 0.34905 0.34921 0.34929 Eigenvalues --- 0.35012 0.35330 0.37610 0.37870 0.39452 Eigenvalues --- 0.40219 0.41091 0.41764 0.42228 0.44033 Eigenvalues --- 0.44123 0.45008 0.45431 0.46374 0.46653 Eigenvalues --- 0.46745 0.47024 0.47389 0.54164 0.55546 Eigenvalues --- 0.58492 0.59131 0.65842 0.79722 1.00162 Eigenvalues --- 1.03215 RFO step: Lambda=-1.61468574D-03 EMin= 2.66097857D-03 Quartic linear search produced a step of -0.21986. Iteration 1 RMS(Cart)= 0.06074394 RMS(Int)= 0.00086621 Iteration 2 RMS(Cart)= 0.00299879 RMS(Int)= 0.00011918 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00011917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82435 -0.00023 -0.00002 -0.00019 -0.00023 2.82412 R2 2.82892 -0.00125 -0.00074 -0.00007 -0.00082 2.82810 R3 2.84535 -0.00148 -0.00055 -0.00008 -0.00063 2.84472 R4 3.93910 0.00043 0.00189 -0.00774 -0.00585 3.93325 R5 2.79740 0.00085 0.00027 0.00042 0.00071 2.79811 R6 2.81746 0.00017 -0.00047 0.00231 0.00185 2.81931 R7 2.81477 0.00018 -0.00041 0.00174 0.00136 2.81613 R8 4.23555 -0.00091 0.00251 -0.01389 -0.01138 4.22416 R9 2.50621 0.00113 0.00058 0.00006 0.00065 2.50686 R10 3.41193 0.00087 0.00001 0.00369 0.00370 3.41563 R11 2.52727 0.00102 0.00027 -0.00042 -0.00019 2.52708 R12 3.39262 0.00287 0.00197 -0.00033 0.00160 3.39422 R13 2.67124 0.00108 0.00115 -0.00308 -0.00194 2.66930 R14 2.65814 0.00039 0.00065 -0.00222 -0.00156 2.65658 R15 2.62215 0.00002 -0.00009 0.00047 0.00038 2.62253 R16 2.84244 -0.00028 -0.00021 0.00126 0.00105 2.84349 R17 2.05832 0.00004 0.00001 0.00009 0.00009 2.05842 R18 2.64820 -0.00042 -0.00018 0.00011 -0.00006 2.64814 R19 2.62403 -0.00023 -0.00031 0.00096 0.00065 2.62467 R20 2.85145 0.00007 0.00002 0.00015 0.00017 2.85162 R21 2.05932 -0.00007 0.00004 -0.00032 -0.00028 2.05904 R22 2.64508 -0.00022 -0.00004 -0.00012 -0.00016 2.64492 R23 2.86006 -0.00058 -0.00033 -0.00099 -0.00132 2.85873 R24 2.07089 -0.00075 -0.00077 0.00180 0.00103 2.07192 R25 2.07306 -0.00031 -0.00017 0.00026 0.00009 2.07315 R26 2.06763 0.00016 0.00016 -0.00050 -0.00034 2.06728 R27 2.88934 -0.00019 0.00068 -0.00289 -0.00223 2.88711 R28 2.89727 0.00000 0.00014 -0.00119 -0.00106 2.89621 R29 2.06320 -0.00005 -0.00010 0.00032 0.00021 2.06342 R30 2.08297 0.00000 0.00009 -0.00038 -0.00029 2.08268 R31 2.90671 -0.00039 0.00031 -0.00131 -0.00101 2.90570 R32 2.07182 -0.00005 0.00002 -0.00015 -0.00013 2.07169 R33 2.06844 0.00003 0.00001 -0.00002 -0.00001 2.06843 R34 2.07256 0.00002 0.00001 -0.00007 -0.00005 2.07251 R35 2.07613 -0.00010 -0.00001 -0.00022 -0.00023 2.07590 R36 2.06795 -0.00091 -0.00039 0.00011 -0.00028 2.06767 R37 2.05658 0.00031 -0.00090 0.00421 0.00331 2.05988 R38 2.05878 0.00084 0.00014 -0.00046 -0.00032 2.05846 R39 2.90805 0.00066 -0.00008 0.00141 0.00134 2.90938 R40 2.06510 -0.00001 0.00006 -0.00045 -0.00039 2.06470 R41 2.06490 0.00004 0.00004 -0.00014 -0.00009 2.06480 R42 2.91182 0.00008 0.00005 -0.00093 -0.00088 2.91094 R43 2.06658 -0.00002 0.00001 0.00001 0.00002 2.06660 R44 2.06684 -0.00002 0.00004 -0.00016 -0.00012 2.06672 R45 2.06524 -0.00001 -0.00002 0.00008 0.00006 2.06529 R46 2.05793 0.00030 -0.00040 0.00220 0.00180 2.05974 R47 2.90725 0.00000 -0.00019 0.00126 0.00107 2.90832 R48 2.06637 -0.00016 0.00005 -0.00052 -0.00047 2.06590 R49 2.06118 0.00005 0.00011 -0.00047 -0.00037 2.06081 R50 2.89398 -0.00040 -0.00005 -0.00087 -0.00092 2.89306 R51 2.05871 -0.00009 0.00017 -0.00119 -0.00102 2.05769 R52 2.07744 -0.00006 -0.00004 0.00018 0.00014 2.07758 R53 2.07855 -0.00002 0.00009 -0.00045 -0.00036 2.07820 R54 2.07094 -0.00007 -0.00001 -0.00006 -0.00007 2.07087 R55 2.83883 0.00045 0.00034 -0.00052 -0.00012 2.83871 R56 2.63432 0.00004 -0.00012 0.00077 0.00064 2.63496 R57 2.64959 0.00056 0.00027 -0.00008 0.00018 2.64978 R58 2.05861 -0.00002 0.00000 -0.00003 -0.00003 2.05858 R59 2.63443 -0.00012 -0.00009 0.00009 0.00001 2.63444 R60 2.64449 0.00000 -0.00003 -0.00018 -0.00019 2.64431 R61 2.85270 -0.00007 -0.00007 0.00021 0.00014 2.85284 R62 2.05805 -0.00001 0.00001 -0.00003 -0.00002 2.05803 R63 2.63409 -0.00021 -0.00001 -0.00043 -0.00044 2.63365 R64 2.65854 0.00140 0.00053 -0.00012 0.00039 2.65893 R65 2.84292 0.00006 0.00000 0.00017 0.00017 2.84309 R66 2.06864 0.00005 0.00003 -0.00005 -0.00003 2.06861 R67 2.06912 0.00000 -0.00001 0.00004 0.00003 2.06916 R68 2.07317 0.00003 0.00000 0.00004 0.00004 2.07321 R69 2.06977 0.00007 0.00001 0.00012 0.00013 2.06990 R70 2.06766 0.00004 0.00002 -0.00002 0.00000 2.06766 R71 2.07158 -0.00113 -0.00037 -0.00061 -0.00098 2.07060 R72 2.60178 0.00168 -0.00065 0.00675 0.00611 2.60788 R73 3.30736 -0.00038 -0.00210 0.01189 0.00979 3.31715 R74 2.89717 -0.00031 0.00144 -0.00556 -0.00412 2.89306 R75 2.89439 -0.00119 -0.00056 0.00066 0.00011 2.89450 R76 2.08903 -0.00004 0.00130 -0.00444 -0.00314 2.08589 R77 2.28253 -0.00032 -0.00067 0.00283 0.00216 2.28470 R78 2.53835 -0.00350 -0.00022 -0.00059 -0.00081 2.53754 R79 2.68171 0.00009 0.00016 0.00143 0.00159 2.68330 R80 2.88581 -0.00055 -0.00126 0.00668 0.00543 2.89124 R81 2.88679 -0.00024 -0.00069 0.00207 0.00138 2.88817 R82 2.07359 -0.00010 0.00072 -0.00290 -0.00218 2.07140 R83 2.27878 -0.00021 -0.00001 0.00066 0.00064 2.27942 R84 2.51292 -0.00014 -0.00066 0.00249 0.00183 2.51475 R85 2.74403 0.00006 -0.00024 0.00074 0.00050 2.74453 R86 2.06634 0.00011 0.00006 -0.00001 0.00005 2.06639 R87 2.86728 -0.00008 0.00022 -0.00132 -0.00110 2.86619 R88 2.87394 0.00006 0.00002 0.00057 0.00060 2.87454 R89 2.06775 0.00008 0.00000 0.00014 0.00014 2.06789 R90 2.06682 0.00002 -0.00002 0.00009 0.00007 2.06689 R91 2.06906 -0.00004 -0.00004 -0.00002 -0.00006 2.06900 R92 2.06906 0.00002 -0.00007 0.00017 0.00011 2.06917 R93 2.06665 -0.00020 0.00000 -0.00036 -0.00036 2.06630 R94 2.06858 -0.00001 -0.00010 0.00048 0.00038 2.06896 R95 2.06645 -0.00056 -0.00021 -0.00066 -0.00087 2.06559 R96 2.06911 -0.00030 0.00082 -0.00329 -0.00247 2.06663 R97 2.06752 0.00017 -0.00001 -0.00011 -0.00012 2.06740 R98 2.06307 0.00082 -0.00017 0.00029 0.00012 2.06319 R99 2.05975 0.00052 -0.00081 0.00171 0.00089 2.06064 R100 2.06215 0.00050 0.00039 -0.00188 -0.00150 2.06065 A1 1.90332 -0.00012 0.00103 -0.00057 0.00048 1.90380 A2 1.85060 0.00074 0.00018 -0.00045 -0.00028 1.85032 A3 1.97461 -0.00028 0.00045 -0.00059 -0.00013 1.97448 A4 1.89869 -0.00114 -0.00383 0.00712 0.00329 1.90198 A5 1.88995 0.00130 0.00234 -0.00287 -0.00053 1.88942 A6 1.94517 -0.00058 -0.00044 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0.00065 -0.00184 -1.45268 D281 -3.12247 0.00029 -0.00017 0.00514 0.00497 -3.11750 D282 -1.03278 0.00032 -0.00005 0.00493 0.00487 -1.02791 D283 1.07356 0.00030 -0.00021 0.00496 0.00475 1.07831 D284 -1.09599 -0.00005 -0.00030 0.00383 0.00353 -1.09246 D285 0.99370 -0.00003 -0.00018 0.00361 0.00343 0.99713 D286 3.10004 -0.00005 -0.00034 0.00365 0.00331 3.10335 D287 1.07243 -0.00020 -0.00037 0.00295 0.00259 1.07502 D288 -3.12107 -0.00017 -0.00025 0.00274 0.00249 -3.11858 D289 -1.01473 -0.00019 -0.00041 0.00277 0.00237 -1.01236 D290 -1.04925 0.00016 -0.00029 0.00542 0.00513 -1.04412 D291 1.06172 0.00017 -0.00008 0.00443 0.00435 1.06607 D292 -3.13486 0.00022 -0.00034 0.00608 0.00574 -3.12912 D293 -3.10182 -0.00010 -0.00054 0.00464 0.00410 -3.09771 D294 -0.99085 -0.00009 -0.00032 0.00364 0.00332 -0.98753 D295 1.09576 -0.00003 -0.00058 0.00529 0.00471 1.10047 D296 1.00954 -0.00010 -0.00045 0.00586 0.00541 1.01495 D297 3.12051 -0.00009 -0.00024 0.00486 0.00462 3.12513 D298 -1.07607 -0.00003 -0.00050 0.00651 0.00601 -1.07005 Item Value Threshold Converged? Maximum Force 0.005859 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.390797 0.001800 NO RMS Displacement 0.060025 0.001200 NO Predicted change in Energy=-9.775332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 10:45:30 2015, MaxMem= 5426380800 cpu: 7.9 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.83D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.551581 -0.516330 -1.017685 2 7 0 -1.359993 -2.683818 0.568197 3 8 0 -0.183564 1.124885 1.091360 4 8 0 -2.508083 -0.256930 1.506147 5 6 0 -0.549960 2.141173 0.321479 6 6 0 -0.392082 3.449456 0.830123 7 6 0 -0.741694 4.534955 0.039295 8 1 0 -0.615253 5.537481 0.446060 9 6 0 -1.246403 4.383421 -1.259184 10 6 0 -1.399245 3.089787 -1.741101 11 1 0 -1.795558 2.937430 -2.744569 12 6 0 -1.071794 1.967039 -0.972216 13 6 0 0.122097 3.614515 2.234592 14 1 0 1.083560 3.107611 2.378668 15 1 0 -0.572763 3.163003 2.953519 16 6 0 -0.952648 -1.787904 -1.692711 17 6 0 -0.750640 -2.973035 -0.749946 18 1 0 0.241168 4.672185 2.487377 19 6 0 -1.593056 5.588741 -2.098319 20 1 0 -2.307745 6.241697 -1.583809 21 1 0 -2.038442 5.293703 -3.053649 22 1 0 -0.704006 6.192195 -2.317960 23 6 0 -1.379399 0.606932 -1.558714 24 1 0 -1.243108 0.644582 -2.648094 25 1 0 -2.427394 0.350497 -1.376666 26 6 0 0.888963 -0.285575 -1.388758 27 1 0 1.522742 -0.583764 -0.553532 28 1 0 1.031325 0.783825 -1.539330 29 6 0 1.182255 -1.108054 -2.656753 30 1 0 2.012417 -1.793319 -2.469653 31 1 0 1.474385 -0.461384 -3.487630 32 6 0 -0.118252 -1.869507 -2.975682 33 1 0 0.063633 -2.908507 -3.264385 34 1 0 -0.655961 -1.395357 -3.801605 35 1 0 -2.019703 -1.717669 -1.913469 36 1 0 -1.258388 -3.841145 -1.200745 37 6 0 0.697541 -3.366431 -0.414807 38 1 0 1.109125 -4.019522 -1.188444 39 1 0 1.348121 -2.494739 -0.344645 40 6 0 0.616197 -4.041243 0.965982 41 1 0 0.758097 -5.123067 0.897657 42 1 0 1.376409 -3.633202 1.632952 43 6 0 -0.789865 -3.719021 1.478755 44 1 0 -0.805082 -3.339978 2.499421 45 1 0 -1.429340 -4.611350 1.419467 46 6 0 -2.840798 -2.847458 0.603188 47 1 0 -3.098026 -3.788861 0.096228 48 1 0 -3.090138 -2.969899 1.663254 49 6 0 -3.677634 -1.721172 0.066783 50 6 0 -4.658042 -1.922413 -0.904066 51 1 0 -4.763943 -2.907026 -1.357949 52 6 0 -5.511565 -0.889409 -1.288616 53 6 0 -5.366123 0.349536 -0.654644 54 1 0 -6.033300 1.163937 -0.933367 55 6 0 -4.391180 0.591818 0.311326 56 6 0 -3.517918 -0.457302 0.652697 57 6 0 -6.591609 -1.109608 -2.320156 58 1 0 -6.322772 -1.911229 -3.015437 59 1 0 -6.773757 -0.201511 -2.904194 60 1 0 -7.542155 -1.387883 -1.848302 61 6 0 -4.232551 1.936422 0.967370 62 1 0 -4.235522 1.839923 2.058452 63 1 0 -5.041086 2.612767 0.674097 64 1 0 -3.278308 2.400462 0.694092 65 8 0 0.320165 -1.253285 2.215623 66 6 0 1.089230 -0.613449 3.166221 67 6 0 2.201103 0.283026 2.614998 68 8 0 2.677013 1.207033 3.232595 69 8 0 2.654894 -0.128268 1.419989 70 6 0 3.738692 0.594501 0.854993 71 6 0 4.345008 -0.325041 -0.206915 72 8 0 3.947052 -1.427511 -0.491777 73 8 0 5.338521 0.296664 -0.837236 74 6 0 6.032162 -0.404227 -1.903497 75 1 0 5.290306 -1.006445 -2.435190 76 6 0 6.593907 0.670393 -2.814580 77 1 0 7.111327 0.202583 -3.657715 78 1 0 5.793598 1.304579 -3.206507 79 1 0 7.308586 1.299872 -2.274460 80 6 0 7.099783 -1.303099 -1.298446 81 1 0 7.819174 -0.706460 -0.727981 82 1 0 6.654269 -2.051240 -0.637078 83 1 0 7.638478 -1.827637 -2.094285 84 13 0 -0.800453 -0.573502 1.047978 85 6 0 0.247962 0.166975 4.180774 86 1 0 0.860355 0.585660 4.983557 87 1 0 -0.273568 0.979915 3.667815 88 1 0 -0.492613 -0.512628 4.612708 89 6 0 3.309669 1.946742 0.286445 90 1 0 2.534004 1.829270 -0.472866 91 1 0 2.918511 2.577588 1.085258 92 1 0 4.175587 2.438869 -0.157484 93 1 0 1.656611 -1.389645 3.708422 94 1 0 4.502399 0.750786 1.625609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1028442 0.0603897 0.0530899 Leave Link 202 at Sun May 3 10:45:31 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6762.5987116742 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1152392602 Hartrees. Nuclear repulsion after empirical dispersion term = 6762.4834724140 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5220 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 423 GePol: Fraction of low-weight points (<1% of avg) = 8.10% GePol: Cavity surface area = 668.207 Ang**2 GePol: Cavity volume = 858.383 Ang**3 Leave Link 301 at Sun May 3 10:45:31 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6098 NPtTot= 779432 NUsed= 823353 NTot= 823385 NSgBfM= 784 786 788 789 789 NAtAll= 94 94. Leave Link 302 at Sun May 3 10:45:34 2015, MaxMem= 5426380800 cpu: 28.8 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 10:45:34 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25522464853 Leave Link 401 at Sun May 3 10:45:52 2015, MaxMem= 5426380800 cpu: 216.3 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822494 words used for storage of precomputed grid. IEnd= 3081410 IEndB= 3081410 NGot= 5426380800 MDV= 5424058213 LenX= 5424058213 LenY= 5423316031 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.60386474591 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.60386474591 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.31D-02 BMatP= 1.31D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.346 Goal= None Shift= 0.000 GapD= 0.346 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.90D-04 MaxDP=3.20D-02 OVMax= 1.44D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.05D-04 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62473921006 Delta-E= -0.020874464150 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62473921006 IErMin= 2 ErrMin= 4.88D-04 ErrMax= 4.88D-04 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.31D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: -0.164D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.163D+00 0.116D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=8.55D-05 MaxDP=4.66D-03 DE=-2.09D-02 OVMax= 5.75D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.88D-05 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62585752731 Delta-E= -0.001118317245 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62585752731 IErMin= 3 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 5.65D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: -0.916D-01 0.522D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.912D-01 0.519D+00 0.572D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=2.80D-03 DE=-1.12D-03 OVMax= 3.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.70D-05 CP: 1.00D+00 1.19D+00 9.22D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62600532882 Delta-E= -0.000147801509 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62600532882 IErMin= 4 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 2.18D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.861D-03-0.470D-01 0.250D+00 0.798D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.859D-03-0.469D-01 0.249D+00 0.799D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=5.94D-04 DE=-1.48D-04 OVMax= 1.21D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.25D-06 CP: 1.00D+00 1.19D+00 1.03D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62603331002 Delta-E= -0.000027981203 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62603331002 IErMin= 5 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 3.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-02-0.559D-01 0.650D-01 0.331D+00 0.654D+00 Coeff: 0.574D-02-0.559D-01 0.650D-01 0.331D+00 0.654D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=2.03D-04 DE=-2.80D-05 OVMax= 4.16D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 1.19D+00 1.06D+00 1.04D+00 9.59D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62603567630 Delta-E= -0.000002366276 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62603567630 IErMin= 6 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 4.35D-07 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.195D-01-0.130D-01 0.187D-01 0.300D+00 0.711D+00 Coeff: 0.298D-02-0.195D-01-0.130D-01 0.187D-01 0.300D+00 0.711D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.33D-04 DE=-2.37D-06 OVMax= 2.37D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.87D-07 CP: 1.00D+00 1.19D+00 1.07D+00 1.07D+00 1.05D+00 CP: 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62603623345 Delta-E= -0.000000557158 Rises=F Damp=F DIIS: error= 7.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62603623345 IErMin= 7 ErrMin= 7.61D-06 ErrMax= 7.61D-06 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 4.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-03 0.474D-02-0.121D-01-0.461D-01-0.453D-01 0.138D+00 Coeff-Com: 0.961D+00 Coeff: -0.284D-03 0.474D-02-0.121D-01-0.461D-01-0.453D-01 0.138D+00 Coeff: 0.961D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=6.67D-05 DE=-5.57D-07 OVMax= 1.63D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 1.00D+00 1.19D+00 1.07D+00 1.08D+00 1.10D+00 CP: 1.28D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62603632441 Delta-E= -0.000000090957 Rises=F Damp=F DIIS: error= 2.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62603632441 IErMin= 8 ErrMin= 2.52D-06 ErrMax= 2.52D-06 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 3.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-03 0.384D-02-0.236D-02-0.170D-01-0.483D-01-0.367D-01 Coeff-Com: 0.321D+00 0.780D+00 Coeff: -0.428D-03 0.384D-02-0.236D-02-0.170D-01-0.483D-01-0.367D-01 Coeff: 0.321D+00 0.780D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=1.14D-05 DE=-9.10D-08 OVMax= 5.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 1.00D+00 1.19D+00 1.07D+00 1.08D+00 1.10D+00 CP: 1.33D+00 1.19D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62603633606 Delta-E= -0.000000011649 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62603633606 IErMin= 9 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 5.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.786D-03 0.914D-03 0.497D-03-0.115D-01-0.365D-01 Coeff-Com: -0.272D-01 0.302D+00 0.772D+00 Coeff: -0.125D-03 0.786D-03 0.914D-03 0.497D-03-0.115D-01-0.365D-01 Coeff: -0.272D-01 0.302D+00 0.772D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=5.36D-06 DE=-1.16D-08 OVMax= 2.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.77D-08 CP: 1.00D+00 1.19D+00 1.07D+00 1.08D+00 1.10D+00 CP: 1.33D+00 1.23D+00 1.20D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62603633822 Delta-E= -0.000000002165 Rises=F Damp=F DIIS: error= 6.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62603633822 IErMin=10 ErrMin= 6.44D-07 ErrMax= 6.44D-07 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-04-0.438D-03 0.906D-03 0.382D-02 0.452D-02-0.958D-02 Coeff-Com: -0.805D-01-0.254D-01 0.375D+00 0.732D+00 Coeff: 0.294D-04-0.438D-03 0.906D-03 0.382D-02 0.452D-02-0.958D-02 Coeff: -0.805D-01-0.254D-01 0.375D+00 0.732D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.92D-08 MaxDP=7.52D-06 DE=-2.16D-09 OVMax= 1.35D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 1.00D+00 1.19D+00 1.07D+00 1.08D+00 1.10D+00 CP: 1.33D+00 1.24D+00 1.27D+00 1.25D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62603633873 Delta-E= -0.000000000500 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62603633873 IErMin=11 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 2.52D-11 BMatP= 2.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.255D-03 0.167D-03 0.116D-02 0.301D-02 0.211D-02 Coeff-Com: -0.216D-01-0.516D-01 0.102D-01 0.244D+00 0.813D+00 Coeff: 0.269D-04-0.255D-03 0.167D-03 0.116D-02 0.301D-02 0.211D-02 Coeff: -0.216D-01-0.516D-01 0.102D-01 0.244D+00 0.813D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=8.75D-07 DE=-5.00D-10 OVMax= 4.80D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.42D-09 CP: 1.00D+00 1.19D+00 1.07D+00 1.08D+00 1.10D+00 CP: 1.33D+00 1.23D+00 1.28D+00 1.31D+00 1.14D+00 CP: 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62603633885 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.62603633885 IErMin=12 ErrMin= 6.48D-08 ErrMax= 6.48D-08 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 2.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-05-0.461D-04-0.468D-04-0.298D-04 0.654D-03 0.209D-02 Coeff-Com: 0.189D-02-0.179D-01-0.458D-01 0.459D-02 0.327D+00 0.727D+00 Coeff: 0.721D-05-0.461D-04-0.468D-04-0.298D-04 0.654D-03 0.209D-02 Coeff: 0.189D-02-0.179D-01-0.458D-01 0.459D-02 0.327D+00 0.727D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.42D-09 MaxDP=8.27D-07 DE=-1.20D-10 OVMax= 1.43D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62603634 A.U. after 12 cycles Convg = 0.7419D-08 -V/T = 2.0049 KE= 2.230693153859D+03 PE=-1.876686429486D+04 EE= 7.532061632243D+03 Leave Link 502 at Sun May 3 10:55:38 2015, MaxMem= 5426380800 cpu: 6974.5 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 216 Leave Link 701 at Sun May 3 10:55:57 2015, MaxMem= 5426380800 cpu: 220.9 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 10:55:57 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 10:59:18 2015, MaxMem= 5426380800 cpu: 2414.6 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 8.77887001D-01-2.01652295D+00-3.49167663D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000010240 0.000072382 0.000062328 2 7 -0.000312518 -0.000204821 -0.000120566 3 8 0.000142196 -0.001359627 0.000802924 4 8 -0.000014194 0.001184249 0.000125737 5 6 -0.000703870 -0.000543780 -0.000093800 6 6 -0.001074200 0.000834690 -0.000304416 7 6 -0.000225080 -0.000096348 0.000076357 8 1 0.000165482 0.000173882 0.000024787 9 6 -0.000217928 -0.000333775 0.000020536 10 6 -0.000091610 -0.000081663 -0.000235394 11 1 0.000017562 0.000091132 -0.000033270 12 6 0.000345769 0.000190727 0.001101583 13 6 -0.000218268 0.000025431 0.000408165 14 1 0.001121344 0.000628977 -0.000083053 15 1 -0.000386533 0.000450653 -0.000149011 16 6 0.000032153 0.000199822 0.000479080 17 6 -0.000010767 -0.000452136 0.000182200 18 1 -0.000097421 0.000275577 -0.000192788 19 6 0.000233538 -0.000001295 -0.000220005 20 1 -0.000069198 0.000015021 0.000027409 21 1 0.000073776 0.000014749 -0.000005495 22 1 -0.000022061 0.000064101 0.000026217 23 6 -0.000373815 0.000223922 -0.000631306 24 1 -0.000233942 -0.000147224 -0.000054918 25 1 -0.000169026 -0.000066390 0.000288935 26 6 0.000663717 -0.001214425 -0.000663183 27 1 0.000204496 0.001308883 0.000024894 28 1 0.000570047 0.000773237 -0.000287089 29 6 0.000060139 0.000500409 0.000179249 30 1 -0.000031408 -0.000110796 -0.000001989 31 1 -0.000006749 0.000018564 0.000157423 32 6 -0.000339320 -0.000175674 -0.000043943 33 1 0.000100091 0.000176223 0.000177375 34 1 -0.000062879 0.000144510 -0.000055883 35 1 -0.000118868 0.000245553 0.000123655 36 1 0.000002954 -0.000073774 -0.000027233 37 6 -0.000036449 -0.000180010 -0.000194207 38 1 -0.000086490 -0.000068284 -0.000029659 39 1 0.000476663 -0.000680676 -0.000015394 40 6 0.000050365 0.000620925 -0.000001794 41 1 -0.000216984 -0.000026750 0.000005471 42 1 -0.000063522 -0.000291825 -0.000037401 43 6 0.000398814 -0.000332282 0.000220677 44 1 -0.000083671 0.000038554 -0.000238453 45 1 -0.000122280 0.000131053 0.000062033 46 6 0.000056827 -0.000010189 0.000122520 47 1 0.000042895 -0.000075426 0.000030942 48 1 -0.000135584 0.000098084 -0.000049660 49 6 0.000106623 0.000108055 0.000292471 50 6 0.000017073 0.000181427 -0.000394691 51 1 -0.000066553 0.000000213 0.000015761 52 6 0.000225526 -0.000145641 0.000216529 53 6 -0.000280147 0.000028007 -0.000021031 54 1 0.000063841 -0.000062991 -0.000021252 55 6 0.000408208 0.000203436 -0.000261416 56 6 -0.000136874 -0.000767025 -0.000186656 57 6 -0.000069985 0.000205001 -0.000268110 58 1 -0.000006579 -0.000019178 0.000038201 59 1 -0.000021748 0.000004306 0.000100156 60 1 0.000028570 -0.000094610 0.000034258 61 6 -0.000176548 0.000011526 0.000262125 62 1 -0.000000054 0.000026924 -0.000046507 63 1 -0.000039205 0.000050667 -0.000022976 64 1 -0.000285456 -0.000034157 0.000141253 65 8 -0.000781439 0.001658562 0.002755268 66 6 -0.001028786 -0.001359683 -0.003546880 67 6 0.002949520 0.002068496 -0.000690882 68 8 -0.002456452 -0.001532463 0.004786443 69 8 0.000418505 0.000954399 -0.004395644 70 6 -0.002933480 -0.001881395 0.000693277 71 6 0.004925068 0.007089646 0.005402300 72 8 -0.001052849 -0.002030951 -0.002986160 73 8 -0.001535875 -0.001742189 -0.002302047 74 6 -0.000202218 -0.000850112 -0.000499947 75 1 0.000215000 -0.000022049 -0.000088143 76 6 0.000038150 0.000313747 -0.000193822 77 1 0.000009092 0.000026887 0.000028213 78 1 -0.000077824 0.000083266 -0.000002724 79 1 0.000001015 -0.000016070 0.000045171 80 6 0.000020827 -0.000261394 0.000214187 81 1 -0.000002469 0.000011344 0.000006363 82 1 0.000005413 0.000050876 -0.000043110 83 1 0.000133604 0.000284218 -0.000040048 84 13 0.001810304 -0.001770739 -0.000120892 85 6 0.000693400 -0.000759777 0.001625692 86 1 -0.000033471 -0.000090333 0.000609442 87 1 0.000078631 -0.000140884 -0.000794131 88 1 0.000169257 -0.000169526 -0.000131617 89 6 0.000254507 -0.000756279 0.000414569 90 1 -0.000141804 -0.000223578 0.000024646 91 1 0.000443016 -0.000660091 -0.000260614 92 1 -0.000685051 0.001012627 0.000503348 93 1 0.000192616 -0.001328990 -0.001164494 94 1 -0.000416851 0.000372338 -0.000686467 ------------------------------------------------------------------- Cartesian Forces: Max 0.007089646 RMS 0.000986472 Leave Link 716 at Sun May 3 10:59:18 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006164987 RMS 0.000702069 Search for a local minimum. Step number 11 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .70207D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.10D-04 DEPred=-9.78D-04 R= 1.12D-01 Trust test= 1.12D-01 RLast= 3.03D-01 DXMaxT set to 7.68D-01 ITU= 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00314 0.00349 0.00425 0.00459 Eigenvalues --- 0.00474 0.00517 0.00538 0.00564 0.00642 Eigenvalues --- 0.00652 0.00708 0.00715 0.00722 0.00906 Eigenvalues --- 0.00969 0.01052 0.01098 0.01418 0.01441 Eigenvalues --- 0.01483 0.01537 0.01560 0.01575 0.01597 Eigenvalues --- 0.01712 0.01764 0.02026 0.02068 0.02106 Eigenvalues --- 0.02112 0.02130 0.02147 0.02152 0.02168 Eigenvalues --- 0.02176 0.02196 0.02276 0.02325 0.02444 Eigenvalues --- 0.02534 0.02631 0.03029 0.03161 0.03222 Eigenvalues --- 0.03394 0.03548 0.03905 0.04010 0.04083 Eigenvalues --- 0.04111 0.04160 0.04190 0.04212 0.04321 Eigenvalues --- 0.04409 0.04626 0.04857 0.04878 0.05004 Eigenvalues --- 0.05066 0.05074 0.05112 0.05157 0.05191 Eigenvalues --- 0.05364 0.05461 0.05561 0.05591 0.05597 Eigenvalues --- 0.05623 0.05667 0.05674 0.05688 0.05727 Eigenvalues --- 0.05776 0.05797 0.05808 0.05828 0.05863 Eigenvalues --- 0.05891 0.06015 0.06197 0.06532 0.06937 Eigenvalues --- 0.07021 0.07063 0.07075 0.07079 0.07087 Eigenvalues --- 0.07111 0.07125 0.07135 0.07162 0.07184 Eigenvalues --- 0.07247 0.07257 0.07344 0.07448 0.07588 Eigenvalues --- 0.07643 0.07722 0.08142 0.08319 0.08470 Eigenvalues --- 0.08725 0.09161 0.09356 0.09629 0.09759 Eigenvalues --- 0.10008 0.10097 0.10666 0.11116 0.11171 Eigenvalues --- 0.11402 0.12152 0.12725 0.13487 0.14238 Eigenvalues --- 0.15372 0.15759 0.15974 0.15989 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16015 0.16046 0.16060 0.16367 0.16806 Eigenvalues --- 0.16940 0.18541 0.18859 0.19288 0.19341 Eigenvalues --- 0.19853 0.20103 0.20679 0.21708 0.23125 Eigenvalues --- 0.23474 0.23485 0.23518 0.23553 0.24142 Eigenvalues --- 0.24387 0.24711 0.24892 0.24947 0.24975 Eigenvalues --- 0.24982 0.24997 0.24999 0.25029 0.25108 Eigenvalues --- 0.25496 0.25624 0.25947 0.27089 0.27162 Eigenvalues --- 0.27233 0.27826 0.28382 0.28429 0.28692 Eigenvalues --- 0.29070 0.29305 0.29929 0.30215 0.30451 Eigenvalues --- 0.30476 0.30559 0.30644 0.30686 0.30827 Eigenvalues --- 0.31418 0.31491 0.31526 0.31930 0.31934 Eigenvalues --- 0.32057 0.32106 0.32516 0.33457 0.33593 Eigenvalues --- 0.33692 0.33757 0.33791 0.33809 0.34001 Eigenvalues --- 0.34027 0.34105 0.34120 0.34151 0.34155 Eigenvalues --- 0.34157 0.34196 0.34209 0.34222 0.34250 Eigenvalues --- 0.34253 0.34259 0.34271 0.34277 0.34303 Eigenvalues --- 0.34313 0.34319 0.34326 0.34374 0.34392 Eigenvalues --- 0.34398 0.34407 0.34418 0.34438 0.34458 Eigenvalues --- 0.34471 0.34475 0.34481 0.34490 0.34583 Eigenvalues --- 0.34624 0.34649 0.34771 0.34807 0.34824 Eigenvalues --- 0.34854 0.34887 0.34921 0.34929 0.34957 Eigenvalues --- 0.35126 0.35290 0.37618 0.38034 0.39484 Eigenvalues --- 0.40501 0.41116 0.42171 0.42725 0.44051 Eigenvalues --- 0.44133 0.45003 0.45450 0.46379 0.46654 Eigenvalues --- 0.46746 0.47370 0.48041 0.54026 0.55495 Eigenvalues --- 0.58843 0.59340 0.61540 0.72049 1.00502 Eigenvalues --- 1.03191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.12254843D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55031 0.44969 Iteration 1 RMS(Cart)= 0.09238806 RMS(Int)= 0.00377466 Iteration 2 RMS(Cart)= 0.00743369 RMS(Int)= 0.00003167 Iteration 3 RMS(Cart)= 0.00007615 RMS(Int)= 0.00002475 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82412 0.00040 0.00010 0.00029 0.00039 2.82452 R2 2.82810 -0.00080 0.00037 -0.00319 -0.00283 2.82527 R3 2.84472 -0.00149 0.00028 -0.00488 -0.00461 2.84011 R4 3.93325 0.00049 0.00263 -0.00560 -0.00299 3.93026 R5 2.79811 0.00023 -0.00032 0.00076 0.00045 2.79856 R6 2.81931 0.00013 -0.00083 0.00265 0.00182 2.82113 R7 2.81613 0.00035 -0.00061 0.00228 0.00166 2.81779 R8 4.22416 0.00036 0.00512 -0.01146 -0.00633 4.21783 R9 2.50686 0.00204 -0.00029 0.00169 0.00142 2.50828 R10 3.41563 0.00110 -0.00166 0.00799 0.00633 3.42196 R11 2.52708 -0.00063 0.00009 -0.00051 -0.00042 2.52666 R12 3.39422 -0.00039 -0.00072 0.00009 -0.00062 3.39360 R13 2.66930 0.00246 0.00087 -0.00044 0.00043 2.66973 R14 2.65658 0.00093 0.00070 -0.00042 0.00029 2.65687 R15 2.62253 -0.00006 -0.00017 0.00058 0.00041 2.62294 R16 2.84349 -0.00066 -0.00047 -0.00078 -0.00125 2.84224 R17 2.05842 0.00003 -0.00004 0.00014 0.00010 2.05852 R18 2.64814 -0.00068 0.00003 -0.00089 -0.00086 2.64729 R19 2.62467 -0.00062 -0.00029 0.00015 -0.00014 2.62453 R20 2.85162 0.00007 -0.00007 0.00027 0.00019 2.85181 R21 2.05904 0.00001 0.00012 -0.00033 -0.00021 2.05884 R22 2.64492 -0.00016 0.00007 -0.00049 -0.00042 2.64450 R23 2.85873 -0.00083 0.00060 -0.00281 -0.00222 2.85651 R24 2.07192 -0.00125 -0.00046 -0.00031 -0.00077 2.07115 R25 2.07315 -0.00040 -0.00004 -0.00040 -0.00044 2.07271 R26 2.06728 0.00035 0.00015 0.00006 0.00022 2.06750 R27 2.88711 0.00104 0.00100 -0.00150 -0.00049 2.88662 R28 2.89621 0.00028 0.00048 -0.00074 -0.00025 2.89596 R29 2.06342 -0.00002 -0.00010 0.00045 0.00036 2.06377 R30 2.08268 0.00002 0.00013 -0.00040 -0.00027 2.08241 R31 2.90570 0.00034 0.00045 -0.00134 -0.00089 2.90481 R32 2.07169 -0.00005 0.00006 -0.00024 -0.00018 2.07151 R33 2.06843 0.00004 0.00000 0.00008 0.00008 2.06851 R34 2.07251 0.00005 0.00002 0.00002 0.00005 2.07256 R35 2.07590 -0.00009 0.00010 -0.00035 -0.00025 2.07565 R36 2.06767 -0.00022 0.00013 -0.00043 -0.00030 2.06737 R37 2.05988 -0.00101 -0.00149 0.00155 0.00006 2.05995 R38 2.05846 0.00053 0.00014 0.00197 0.00211 2.06057 R39 2.90938 0.00023 -0.00060 0.00196 0.00134 2.91072 R40 2.06470 0.00011 0.00018 -0.00067 -0.00049 2.06421 R41 2.06480 0.00010 0.00004 0.00017 0.00021 2.06501 R42 2.91094 -0.00007 0.00039 -0.00167 -0.00127 2.90967 R43 2.06660 -0.00001 -0.00001 -0.00004 -0.00005 2.06655 R44 2.06672 0.00006 0.00005 -0.00007 -0.00002 2.06671 R45 2.06529 0.00001 -0.00003 0.00012 0.00009 2.06539 R46 2.05974 -0.00075 -0.00081 0.00150 0.00069 2.06043 R47 2.90832 -0.00037 -0.00048 0.00097 0.00050 2.90881 R48 2.06590 -0.00001 0.00021 -0.00058 -0.00036 2.06554 R49 2.06081 0.00010 0.00017 -0.00044 -0.00028 2.06054 R50 2.89306 -0.00020 0.00042 -0.00098 -0.00056 2.89250 R51 2.05769 0.00025 0.00046 -0.00084 -0.00038 2.05731 R52 2.07758 -0.00016 -0.00006 -0.00011 -0.00017 2.07741 R53 2.07820 0.00008 0.00016 -0.00036 -0.00020 2.07800 R54 2.07087 -0.00002 0.00003 -0.00013 -0.00010 2.07077 R55 2.83871 0.00025 0.00005 -0.00040 -0.00036 2.83835 R56 2.63496 -0.00007 -0.00029 0.00080 0.00051 2.63547 R57 2.64978 -0.00013 -0.00008 -0.00022 -0.00031 2.64947 R58 2.05858 -0.00001 0.00001 -0.00005 -0.00004 2.05854 R59 2.63444 0.00004 0.00000 0.00009 0.00008 2.63452 R60 2.64431 0.00011 0.00008 -0.00018 -0.00010 2.64421 R61 2.85284 -0.00008 -0.00006 0.00007 0.00000 2.85284 R62 2.05803 -0.00003 0.00001 -0.00009 -0.00008 2.05795 R63 2.63365 -0.00014 0.00020 -0.00067 -0.00048 2.63317 R64 2.65893 0.00001 -0.00018 0.00035 0.00017 2.65910 R65 2.84309 -0.00003 -0.00007 0.00014 0.00007 2.84316 R66 2.06861 0.00005 0.00001 0.00008 0.00009 2.06870 R67 2.06916 0.00002 -0.00001 0.00007 0.00005 2.06921 R68 2.07321 0.00003 -0.00002 0.00013 0.00011 2.07332 R69 2.06990 0.00003 -0.00006 0.00016 0.00010 2.07000 R70 2.06766 0.00002 0.00000 0.00004 0.00004 2.06770 R71 2.07060 0.00029 0.00044 -0.00064 -0.00020 2.07041 R72 2.60788 0.00251 -0.00275 0.01036 0.00761 2.61549 R73 3.31715 0.00060 -0.00440 0.01434 0.00994 3.32708 R74 2.89306 0.00122 0.00185 -0.00400 -0.00214 2.89091 R75 2.89450 -0.00120 -0.00005 -0.00266 -0.00271 2.89178 R76 2.08589 0.00130 0.00141 -0.00335 -0.00193 2.08395 R77 2.28470 -0.00234 -0.00097 0.00174 0.00076 2.28546 R78 2.53754 -0.00400 0.00036 -0.00773 -0.00736 2.53018 R79 2.68330 0.00128 -0.00071 0.00248 0.00177 2.68507 R80 2.89124 -0.00190 -0.00244 0.00368 0.00124 2.89247 R81 2.88817 -0.00065 -0.00062 0.00211 0.00149 2.88966 R82 2.07140 0.00059 0.00098 -0.00284 -0.00186 2.06954 R83 2.27942 -0.00081 -0.00029 -0.00024 -0.00053 2.27889 R84 2.51475 -0.00087 -0.00082 0.00193 0.00111 2.51586 R85 2.74453 -0.00050 -0.00022 0.00052 0.00029 2.74482 R86 2.06639 0.00013 -0.00002 0.00026 0.00024 2.06663 R87 2.86619 0.00029 0.00049 -0.00094 -0.00044 2.86574 R88 2.87454 -0.00016 -0.00027 0.00009 -0.00018 2.87436 R89 2.06789 0.00002 -0.00006 0.00023 0.00017 2.06806 R90 2.06689 0.00003 -0.00003 0.00019 0.00016 2.06705 R91 2.06900 -0.00003 0.00003 0.00000 0.00002 2.06903 R92 2.06917 0.00000 -0.00005 0.00031 0.00026 2.06943 R93 2.06630 -0.00002 0.00016 -0.00055 -0.00039 2.06590 R94 2.06896 -0.00015 -0.00017 0.00023 0.00006 2.06903 R95 2.06559 -0.00041 0.00039 -0.00110 -0.00071 2.06487 R96 2.06663 -0.00017 0.00111 -0.00453 -0.00342 2.06322 R97 2.06740 0.00026 0.00005 0.00047 0.00052 2.06792 R98 2.06319 -0.00017 -0.00005 0.00222 0.00217 2.06536 R99 2.06064 0.00011 -0.00040 0.00460 0.00419 2.06484 R100 2.06065 0.00114 0.00067 0.00038 0.00106 2.06171 A1 1.90380 0.00001 -0.00021 0.00007 -0.00011 1.90369 A2 1.85032 0.00035 0.00013 0.00290 0.00299 1.85331 A3 1.97448 -0.00023 0.00006 0.00227 0.00233 1.97681 A4 1.90198 -0.00092 -0.00148 -0.00235 -0.00382 1.89816 A5 1.88942 0.00060 0.00024 -0.00206 -0.00186 1.88756 A6 1.94257 0.00013 0.00117 -0.00091 0.00028 1.94285 A7 1.82402 -0.00005 0.00088 -0.00271 -0.00183 1.82219 A8 1.99148 0.00017 0.00002 -0.00092 -0.00089 1.99059 A9 1.84675 0.00001 -0.00061 0.00254 0.00193 1.84867 A10 1.86419 -0.00011 0.00152 -0.00333 -0.00182 1.86237 A11 2.01353 0.00019 -0.00150 0.00391 0.00242 2.01595 A12 1.92555 -0.00018 -0.00033 0.00048 0.00015 1.92570 A13 2.22896 0.00054 -0.00090 0.00300 0.00209 2.23106 A14 2.12790 0.00007 -0.00606 0.01360 0.00754 2.13544 A15 2.05975 0.00259 0.00089 0.00137 0.00227 2.06203 A16 2.14326 -0.00112 -0.00045 0.00006 -0.00041 2.14285 A17 2.08013 -0.00147 -0.00042 -0.00148 -0.00189 2.07823 A18 2.08415 0.00018 0.00029 0.00010 0.00038 2.08453 A19 2.06678 0.00173 -0.00037 0.00370 0.00334 2.07012 A20 2.13196 -0.00191 0.00005 -0.00380 -0.00374 2.12822 A21 2.06901 0.00003 0.00034 -0.00057 -0.00024 2.06877 A22 2.13433 0.00036 -0.00014 0.00095 0.00080 2.13513 A23 2.07985 -0.00038 -0.00020 -0.00036 -0.00056 2.07929 A24 2.05088 0.00003 0.00011 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0.00700 0.00007 0.00127 -0.00238 -0.00111 0.00589 D210 -3.12758 -0.00013 -0.00372 0.00494 0.00122 -3.12636 D211 0.02667 -0.00010 -0.00341 0.00549 0.00208 0.02876 D212 -0.02310 -0.00003 -0.00116 0.00233 0.00117 -0.02193 D213 3.13115 0.00000 -0.00085 0.00288 0.00203 3.13318 D214 -0.47745 0.00005 0.00093 -0.00078 0.00015 -0.47731 D215 -2.58244 0.00010 0.00095 -0.00051 0.00044 -2.58200 D216 1.61562 -0.00002 0.00046 -0.00006 0.00039 1.61601 D217 2.70251 -0.00004 -0.00172 0.00195 0.00022 2.70273 D218 0.59752 0.00001 -0.00171 0.00222 0.00051 0.59803 D219 -1.48760 -0.00012 -0.00220 0.00267 0.00047 -1.48714 D220 0.00472 -0.00008 -0.00029 -0.00122 -0.00151 0.00321 D221 3.12326 -0.00030 -0.00510 0.00338 -0.00172 3.12154 D222 -3.12426 -0.00004 0.00002 -0.00067 -0.00065 -3.12491 D223 -0.00573 -0.00026 -0.00479 0.00393 -0.00086 -0.00659 D224 3.06307 0.00009 0.00171 -0.00432 -0.00262 3.06045 D225 -0.04639 0.00026 0.00553 -0.00655 -0.00103 -0.04741 D226 -0.05604 0.00030 0.00639 -0.00881 -0.00242 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-2.65053 D245 -1.52893 0.00145 0.01090 0.15501 0.16592 -1.36301 D246 1.53173 0.00111 -0.01997 0.12631 0.10631 1.63804 D247 3.04244 0.00002 0.00349 -0.01696 -0.01354 3.02890 D248 -1.12970 0.00000 0.00279 -0.01502 -0.01228 -1.14198 D249 0.94036 0.00031 0.00355 -0.01443 -0.01095 0.92941 D250 -0.96961 -0.00078 0.00110 -0.00186 -0.00069 -0.97030 D251 1.14144 -0.00080 0.00040 0.00008 0.00057 1.14200 D252 -3.07169 -0.00048 0.00116 0.00066 0.00190 -3.06979 D253 0.97040 0.00050 0.00207 -0.00243 -0.00037 0.97002 D254 3.08145 0.00049 0.00138 -0.00049 0.00088 3.08233 D255 -1.13169 0.00080 0.00214 0.00009 0.00221 -1.12947 D256 -3.08354 -0.00019 0.02818 0.00802 0.03611 -3.04743 D257 -0.02327 0.00002 -0.00226 -0.02045 -0.02263 -0.04590 D258 2.81634 0.00083 -0.00656 0.01403 0.00748 2.82382 D259 -1.31232 0.00018 -0.00365 0.00457 0.00091 -1.31141 D260 0.80741 0.00007 -0.00471 0.00277 -0.00193 0.80548 D261 0.01452 -0.00161 -0.03536 0.05152 0.01614 0.03066 D262 3.09247 0.00184 0.01090 0.06634 0.07722 -3.11350 D263 -2.13953 -0.00118 -0.03665 0.06088 0.02423 -2.11530 D264 0.93842 0.00227 0.00961 0.07569 0.08531 1.02373 D265 2.04289 -0.00131 -0.03503 0.05476 0.01974 2.06262 D266 -1.16235 0.00214 0.01123 0.06957 0.08082 -1.08153 D267 -1.00705 0.00036 -0.00753 0.01723 0.00969 -0.99735 D268 1.09018 -0.00010 -0.01222 0.02838 0.01614 1.10632 D269 -3.11253 0.00022 -0.01007 0.02349 0.01341 -3.09912 D270 1.07984 -0.00029 -0.00563 0.01583 0.01022 1.09006 D271 -3.10612 -0.00076 -0.01032 0.02698 0.01667 -3.08946 D272 -1.02565 -0.00043 -0.00816 0.02209 0.01393 -1.01171 D273 -3.12295 0.00035 -0.00776 0.02375 0.01600 -3.10695 D274 -1.02573 -0.00012 -0.01245 0.03490 0.02245 -1.00328 D275 1.05475 0.00021 -0.01029 0.03001 0.01972 1.07447 D276 -3.12335 -0.00140 -0.03371 0.03433 0.00063 -3.12272 D277 -0.04427 0.00181 0.01180 0.04882 0.06061 0.01634 D278 0.63087 0.00009 0.00013 -0.00015 -0.00003 0.63085 D279 2.69185 -0.00003 0.00065 -0.00282 -0.00217 2.68967 D280 -1.45268 0.00005 0.00083 -0.00211 -0.00129 -1.45397 D281 -3.11750 0.00025 -0.00224 0.01011 0.00787 -3.10962 D282 -1.02791 0.00027 -0.00219 0.01030 0.00811 -1.01980 D283 1.07831 0.00028 -0.00214 0.01035 0.00822 1.08653 D284 -1.09246 -0.00009 -0.00159 0.00604 0.00445 -1.08801 D285 0.99713 -0.00007 -0.00154 0.00623 0.00469 1.00182 D286 3.10335 -0.00006 -0.00149 0.00628 0.00480 3.10814 D287 1.07502 -0.00014 -0.00116 0.00495 0.00379 1.07881 D288 -3.11858 -0.00012 -0.00112 0.00514 0.00402 -3.11455 D289 -1.01236 -0.00011 -0.00106 0.00520 0.00413 -1.00823 D290 -1.04412 0.00005 -0.00231 0.00571 0.00341 -1.04071 D291 1.06607 0.00010 -0.00196 0.00541 0.00346 1.06953 D292 -3.12912 0.00010 -0.00258 0.00736 0.00478 -3.12434 D293 -3.09771 -0.00002 -0.00185 0.00504 0.00319 -3.09452 D294 -0.98753 0.00003 -0.00149 0.00474 0.00325 -0.98428 D295 1.10047 0.00003 -0.00212 0.00669 0.00457 1.10504 D296 1.01495 -0.00014 -0.00243 0.00640 0.00397 1.01892 D297 3.12513 -0.00009 -0.00208 0.00610 0.00402 3.12915 D298 -1.07005 -0.00009 -0.00270 0.00805 0.00535 -1.06471 Item Value Threshold Converged? Maximum Force 0.006165 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.624080 0.001800 NO RMS Displacement 0.095084 0.001200 NO Predicted change in Energy=-9.885403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 10:59:19 2015, MaxMem= 5426380800 cpu: 7.5 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.08D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.563130 -0.514238 -1.034132 2 7 0 -1.437656 -2.670003 0.524393 3 8 0 -0.114850 1.083385 1.086984 4 8 0 -2.492390 -0.211645 1.497594 5 6 0 -0.439566 2.121939 0.326882 6 6 0 -0.214226 3.419093 0.839238 7 6 0 -0.520254 4.524112 0.057043 8 1 0 -0.345498 5.517419 0.468651 9 6 0 -1.045543 4.404423 -1.236100 10 6 0 -1.261108 3.122030 -1.723836 11 1 0 -1.674525 2.993846 -2.723657 12 6 0 -0.979793 1.981371 -0.963508 13 6 0 0.320887 3.558015 2.237996 14 1 0 1.240543 2.978712 2.378937 15 1 0 -0.402799 3.175266 2.967942 16 6 0 -1.007474 -1.762056 -1.726625 17 6 0 -0.844579 -2.965491 -0.800034 18 1 0 0.525670 4.606153 2.475620 19 6 0 -1.347005 5.629555 -2.064104 20 1 0 -2.018376 6.315682 -1.534826 21 1 0 -1.823621 5.360799 -3.012142 22 1 0 -0.432233 6.187572 -2.297925 23 6 0 -1.358497 0.641232 -1.551342 24 1 0 -1.244816 0.680614 -2.643119 25 1 0 -2.411029 0.423121 -1.347753 26 6 0 0.878151 -0.316275 -1.411347 27 1 0 1.506608 -0.627770 -0.576911 28 1 0 1.037189 0.751726 -1.563238 29 6 0 1.149084 -1.145562 -2.680744 30 1 0 1.946958 -1.866439 -2.488586 31 1 0 1.476193 -0.510025 -3.507310 32 6 0 -0.179167 -1.849945 -3.012964 33 1 0 -0.038504 -2.888163 -3.326345 34 1 0 -0.699569 -1.335901 -3.825996 35 1 0 -2.071926 -1.652997 -1.945109 36 1 0 -1.386374 -3.808645 -1.258154 37 6 0 0.589403 -3.413609 -0.474857 38 1 0 0.975805 -4.069990 -1.258702 39 1 0 1.269896 -2.565374 -0.395820 40 6 0 0.488304 -4.104124 0.897129 41 1 0 0.592450 -5.188986 0.813730 42 1 0 1.263748 -3.731685 1.567147 43 6 0 -0.904757 -3.741208 1.417267 44 1 0 -0.904593 -3.377252 2.443309 45 1 0 -1.576242 -4.608648 1.345448 46 6 0 -2.924199 -2.780112 0.562835 47 1 0 -3.217296 -3.703491 0.042597 48 1 0 -3.172613 -2.910891 1.622068 49 6 0 -3.724869 -1.617458 0.049862 50 6 0 -4.722463 -1.769837 -0.912731 51 1 0 -4.863971 -2.741452 -1.384513 52 6 0 -5.549652 -0.704696 -1.266047 53 6 0 -5.360330 0.516226 -0.609224 54 1 0 -6.007022 1.355084 -0.862351 55 6 0 -4.365984 0.710541 0.347399 56 6 0 -3.519573 -0.370237 0.656499 57 6 0 -6.648090 -0.870986 -2.288225 58 1 0 -6.411843 -1.665739 -3.003028 59 1 0 -6.809661 0.053913 -2.851639 60 1 0 -7.601132 -1.130174 -1.810440 61 6 0 -4.158012 2.036517 1.027218 62 1 0 -4.157221 1.918554 2.116244 63 1 0 -4.945289 2.745203 0.753013 64 1 0 -3.190447 2.473239 0.756183 65 8 0 0.290254 -1.337828 2.193924 66 6 0 1.043907 -0.710417 3.170646 67 6 0 2.190336 0.156064 2.646036 68 8 0 2.787187 0.954310 3.331058 69 8 0 2.577991 -0.177710 1.408699 70 6 0 3.716367 0.505694 0.902783 71 6 0 4.233565 -0.331564 -0.269537 72 8 0 3.731955 -1.347778 -0.681819 73 8 0 5.328403 0.227704 -0.780418 74 6 0 5.963176 -0.404823 -1.923538 75 1 0 5.166945 -0.813371 -2.552105 76 6 0 6.700259 0.700643 -2.654551 77 1 0 7.176778 0.292047 -3.551001 78 1 0 6.011015 1.493885 -2.958177 79 1 0 7.476273 1.135498 -2.016217 80 6 0 6.874985 -1.522737 -1.441399 81 1 0 7.644379 -1.121673 -0.773256 82 1 0 6.307490 -2.291296 -0.909970 83 1 0 7.370995 -1.993285 -2.296573 84 13 0 -0.800502 -0.591663 1.030628 85 6 0 0.200530 0.069333 4.181794 86 1 0 0.806180 0.459575 5.003291 87 1 0 -0.291168 0.899167 3.670275 88 1 0 -0.560963 -0.603531 4.587831 89 6 0 3.390174 1.941796 0.491100 90 1 0 2.590520 1.968761 -0.253442 91 1 0 3.075190 2.522767 1.361259 92 1 0 4.287648 2.399520 0.072380 93 1 0 1.575548 -1.501971 3.724654 94 1 0 4.494407 0.513738 1.673468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1028059 0.0608673 0.0535359 Leave Link 202 at Sun May 3 10:59:20 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6772.3538519956 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151706213 Hartrees. Nuclear repulsion after empirical dispersion term = 6772.2386813743 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5197 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.36D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 412 GePol: Fraction of low-weight points (<1% of avg) = 7.93% GePol: Cavity surface area = 666.276 Ang**2 GePol: Cavity volume = 856.800 Ang**3 Leave Link 301 at Sun May 3 10:59:20 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 778 781 782 791 792 NAtAll= 94 94. Leave Link 302 at Sun May 3 10:59:22 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 10:59:22 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25379677464 Leave Link 401 at Sun May 3 10:59:41 2015, MaxMem= 5426380800 cpu: 216.7 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.51336926007 DIIS: error= 5.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.51336926007 IErMin= 1 ErrMin= 5.82D-03 ErrMax= 5.82D-03 EMaxC= 1.00D-01 BMatC= 6.46D-02 BMatP= 6.46D-02 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 GapD= 0.349 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.68D-04 MaxDP=2.53D-02 OVMax= 3.93D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.30D-04 CP: 9.98D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.61915755956 Delta-E= -0.105788299492 Rises=F Damp=F DIIS: error= 1.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.61915755956 IErMin= 2 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 6.46D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: -0.185D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.182D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=8.54D-03 DE=-1.06D-01 OVMax= 1.30D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 7.55D-05 CP: 9.97D-01 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62537168501 Delta-E= -0.006214125444 Rises=F Damp=F DIIS: error= 5.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62537168501 IErMin= 3 ErrMin= 5.07D-04 ErrMax= 5.07D-04 EMaxC= 1.00D-01 BMatC= 4.32D-04 BMatP= 2.80D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: -0.699D-01 0.359D+00 0.711D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.695D-01 0.358D+00 0.712D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.28D-05 MaxDP=5.55D-03 DE=-6.21D-03 OVMax= 3.95D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.95D-05 CP: 9.97D-01 1.19D+00 9.56D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62568686269 Delta-E= -0.000315177687 Rises=F Damp=F DIIS: error= 3.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62568686269 IErMin= 4 ErrMin= 3.38D-04 ErrMax= 3.38D-04 EMaxC= 1.00D-01 BMatC= 1.70D-04 BMatP= 4.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: 0.386D-02-0.682D-01 0.379D+00 0.685D+00 Coeff-En: 0.000D+00 0.000D+00 0.580D-01 0.942D+00 Coeff: 0.384D-02-0.680D-01 0.378D+00 0.686D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=3.39D-03 DE=-3.15D-04 OVMax= 1.84D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 8.04D-06 CP: 9.97D-01 1.20D+00 1.08D+00 8.70D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62582824654 Delta-E= -0.000141383844 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62582824654 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 9.52D-06 BMatP= 1.70D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.753D-02-0.602D-01 0.909D-01 0.267D+00 0.694D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.752D-02-0.601D-01 0.908D-01 0.267D+00 0.695D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=5.77D-06 MaxDP=5.96D-04 DE=-1.41D-04 OVMax= 6.40D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 9.97D-01 1.20D+00 1.11D+00 8.95D-01 9.09D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62583825746 Delta-E= -0.000010010928 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62583825746 IErMin= 6 ErrMin= 4.51D-05 ErrMax= 4.51D-05 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 9.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-02-0.177D-01-0.207D-01 0.104D-01 0.319D+00 0.706D+00 Coeff: 0.287D-02-0.177D-01-0.207D-01 0.104D-01 0.319D+00 0.706D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=1.87D-04 DE=-1.00D-05 OVMax= 3.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 9.97D-01 1.20D+00 1.12D+00 9.14D-01 1.02D+00 CP: 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62584028899 Delta-E= -0.000002031527 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62584028899 IErMin= 7 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-04 0.209D-02-0.205D-01-0.343D-01 0.127D-01 0.263D+00 Coeff-Com: 0.777D+00 Coeff: 0.275D-04 0.209D-02-0.205D-01-0.343D-01 0.127D-01 0.263D+00 Coeff: 0.777D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=1.85D-04 DE=-2.03D-06 OVMax= 1.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 5.29D-07 CP: 9.97D-01 1.20D+00 1.12D+00 9.20D-01 1.07D+00 CP: 1.15D+00 9.73D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62584054278 Delta-E= -0.000000253784 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62584054278 IErMin= 8 ErrMin= 4.39D-06 ErrMax= 4.39D-06 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-03 0.329D-02-0.396D-02-0.129D-01-0.404D-01-0.199D-02 Coeff-Com: 0.277D+00 0.779D+00 Coeff: -0.384D-03 0.329D-02-0.396D-02-0.129D-01-0.404D-01-0.199D-02 Coeff: 0.277D+00 0.779D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=3.78D-07 MaxDP=6.15D-05 DE=-2.54D-07 OVMax= 4.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 9.97D-01 1.20D+00 1.12D+00 9.20D-01 1.07D+00 CP: 1.19D+00 1.08D+00 9.55D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62584057327 Delta-E= -0.000000030492 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62584057327 IErMin= 9 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03 0.103D-02-0.106D-03-0.236D-02-0.148D-01-0.165D-01 Coeff-Com: 0.429D-01 0.263D+00 0.727D+00 Coeff: -0.139D-03 0.103D-02-0.106D-03-0.236D-02-0.148D-01-0.165D-01 Coeff: 0.429D-01 0.263D+00 0.727D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=7.16D-06 DE=-3.05D-08 OVMax= 1.50D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.40D-08 CP: 9.97D-01 1.20D+00 1.12D+00 9.20D-01 1.07D+00 CP: 1.19D+00 1.09D+00 1.04D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62584057549 Delta-E= -0.000000002226 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62584057549 IErMin=10 ErrMin= 5.00D-07 ErrMax= 5.00D-07 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.252D-03 0.746D-03 0.162D-02 0.201D-02-0.656D-02 Coeff-Com: -0.398D-01-0.501D-01 0.319D+00 0.773D+00 Coeff: 0.219D-04-0.252D-03 0.746D-03 0.162D-02 0.201D-02-0.656D-02 Coeff: -0.398D-01-0.501D-01 0.319D+00 0.773D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=6.98D-06 DE=-2.23D-09 OVMax= 1.06D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.12D-08 CP: 9.97D-01 1.20D+00 1.12D+00 9.20D-01 1.07D+00 CP: 1.19D+00 1.10D+00 1.06D+00 1.18D+00 9.76D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62584057602 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62584057602 IErMin=11 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 4.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.146D-03 0.176D-03 0.584D-03 0.179D-02-0.227D-03 Coeff-Com: -0.135D-01-0.358D-01 0.187D-01 0.202D+00 0.827D+00 Coeff: 0.163D-04-0.146D-03 0.176D-03 0.584D-03 0.179D-02-0.227D-03 Coeff: -0.135D-01-0.358D-01 0.187D-01 0.202D+00 0.827D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.69D-06 DE=-5.29D-10 OVMax= 4.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.64D-09 CP: 9.97D-01 1.20D+00 1.12D+00 9.20D-01 1.07D+00 CP: 1.19D+00 1.10D+00 1.07D+00 1.21D+00 1.08D+00 CP: 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62584057619 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2241.62584057619 IErMin=12 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 4.64D-12 BMatP= 2.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05-0.514D-05-0.654D-04-0.746D-04 0.267D-03 0.101D-02 Coeff-Com: 0.219D-02-0.310D-02-0.452D-01-0.620D-01 0.232D+00 0.875D+00 Coeff: 0.171D-05-0.514D-05-0.654D-04-0.746D-04 0.267D-03 0.101D-02 Coeff: 0.219D-02-0.310D-02-0.452D-01-0.620D-01 0.232D+00 0.875D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=1.09D-06 DE=-1.66D-10 OVMax= 2.60D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.27D-09 CP: 9.97D-01 1.20D+00 1.12D+00 9.20D-01 1.07D+00 CP: 1.19D+00 1.10D+00 1.07D+00 1.22D+00 1.13D+00 CP: 1.23D+00 1.22D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62584057618 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 6.06D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -2241.62584057619 IErMin=13 ErrMin= 6.06D-08 ErrMax= 6.06D-08 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 4.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-05 0.267D-04-0.654D-04-0.150D-03-0.220D-03 0.526D-03 Coeff-Com: 0.358D-02 0.553D-02-0.239D-01-0.671D-01-0.476D-01 0.396D+00 Coeff-Com: 0.733D+00 Coeff: -0.247D-05 0.267D-04-0.654D-04-0.150D-03-0.220D-03 0.526D-03 Coeff: 0.358D-02 0.553D-02-0.239D-01-0.671D-01-0.476D-01 0.396D+00 Coeff: 0.733D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=2.42D-07 DE= 9.09D-12 OVMax= 1.05D-06 Error on total polarization charges = 0.00922 SCF Done: E(RwB97XD) = -2241.62584058 A.U. after 13 cycles Convg = 0.3506D-08 -V/T = 2.0049 KE= 2.230714617823D+03 PE=-1.878649843871D+04 EE= 7.541919298936D+03 Leave Link 502 at Sun May 3 11:10:15 2015, MaxMem= 5426380800 cpu: 7551.0 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 220 Leave Link 701 at Sun May 3 11:10:33 2015, MaxMem= 5426380800 cpu: 219.5 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 11:10:33 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 11:13:57 2015, MaxMem= 5426380800 cpu: 2447.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 7.92868538D-01-1.96639772D+00-3.45168331D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001416913 0.000230414 0.000649582 2 7 0.000500220 -0.000869266 0.000124118 3 8 0.001411494 -0.000320611 -0.000228868 4 8 0.000324977 0.000625637 -0.000009809 5 6 -0.000594915 -0.001317729 -0.000756788 6 6 -0.000942553 0.000785498 0.000031786 7 6 -0.000123954 0.000099022 -0.000089085 8 1 0.000111529 0.000128291 0.000101283 9 6 -0.000401732 -0.000177062 -0.000010952 10 6 0.000088347 -0.000123475 -0.000525101 11 1 0.000024928 0.000035209 0.000048728 12 6 0.001361513 0.000767220 0.000838979 13 6 -0.000273854 0.000160079 0.000236614 14 1 0.001630774 0.000618398 -0.000710656 15 1 -0.000363911 -0.000112766 -0.000128509 16 6 0.000301874 0.000467419 0.000319483 17 6 0.000001192 -0.000167150 0.000143629 18 1 -0.000106801 0.000140563 -0.000290420 19 6 0.000100001 -0.000166112 0.000032239 20 1 -0.000051482 -0.000079382 -0.000033638 21 1 0.000023677 0.000106887 -0.000035181 22 1 0.000015890 0.000183450 -0.000000402 23 6 0.000290845 0.000060833 -0.000771026 24 1 -0.000337069 -0.000086957 0.000026409 25 1 -0.000033510 0.000452438 0.000213688 26 6 -0.000538632 -0.001577683 -0.000877217 27 1 0.000511678 0.001986349 0.001284066 28 1 -0.000936116 -0.000256195 -0.000093626 29 6 0.000416707 0.000473578 -0.000109261 30 1 0.000005710 0.000247378 -0.000172324 31 1 -0.000054497 0.000030991 0.000048598 32 6 -0.000439098 0.000000512 -0.000310675 33 1 0.000100882 0.000062342 0.000155212 34 1 0.000216751 0.000150774 0.000090348 35 1 -0.000044064 0.000123684 -0.000050820 36 1 -0.000084163 -0.000238424 0.000111622 37 6 -0.000249849 -0.000103435 -0.000166980 38 1 -0.000091672 -0.000043205 -0.000034537 39 1 0.000540528 -0.000583093 -0.000021069 40 6 0.000223749 0.000613723 0.000344617 41 1 -0.000270521 -0.000179349 0.000112252 42 1 0.000001820 -0.000272095 -0.000228766 43 6 0.000120865 0.000254837 0.000001922 44 1 0.000031357 -0.000127347 -0.000257772 45 1 -0.000096331 0.000262458 0.000186428 46 6 -0.000330071 -0.000268530 0.000393227 47 1 0.000052364 -0.000110511 0.000093614 48 1 -0.000051841 0.000120164 -0.000112087 49 6 0.000131217 0.000077133 -0.000164584 50 6 0.000051851 0.000074315 -0.000363334 51 1 -0.000144440 -0.000135613 -0.000045018 52 6 0.000124947 -0.000001292 0.000104220 53 6 -0.000253781 0.000108946 0.000050927 54 1 0.000064053 0.000014196 0.000024574 55 6 0.000330152 0.000243228 -0.000131986 56 6 -0.000376350 -0.000048211 -0.000425065 57 6 -0.000011928 -0.000017745 -0.000077372 58 1 0.000018031 -0.000029507 0.000016847 59 1 -0.000075810 -0.000021118 0.000051058 60 1 -0.000001985 -0.000089290 0.000046569 61 6 -0.000028350 -0.000116231 0.000267221 62 1 -0.000059555 0.000132334 -0.000071145 63 1 -0.000055662 -0.000002451 0.000025800 64 1 -0.000512792 -0.000054933 0.000257963 65 8 -0.000658755 0.005177875 -0.000972257 66 6 0.000513116 -0.002643407 -0.000274626 67 6 -0.000917732 -0.006264116 -0.000645182 68 8 0.000629651 0.001719868 0.000500986 69 8 -0.000883784 0.000984718 -0.001532517 70 6 0.000051249 0.001381839 0.002291468 71 6 -0.000871602 0.000270031 -0.000167198 72 8 -0.001503277 -0.000552108 -0.001255774 73 8 0.001274752 -0.000253775 -0.001449392 74 6 0.000416103 -0.000821851 0.000083389 75 1 0.000116131 0.000008845 0.000086382 76 6 -0.000319282 0.000664853 -0.000088314 77 1 -0.000083720 0.000042661 -0.000075893 78 1 0.000087624 -0.000125553 0.000090502 79 1 -0.000011300 -0.000104918 0.000050581 80 6 -0.000255470 -0.000138138 -0.000313049 81 1 -0.000004806 -0.000147549 0.000042821 82 1 0.000055676 0.000077167 -0.000090434 83 1 0.000216194 0.000440204 -0.000099393 84 13 0.001150359 -0.001984380 0.000298223 85 6 0.001205118 0.000157766 0.002580531 86 1 -0.000510527 0.000093536 0.000664774 87 1 0.001070722 0.001294950 -0.001651141 88 1 0.000055997 0.000289537 -0.000158315 89 6 -0.000781639 -0.000110450 0.000733801 90 1 0.000637171 -0.000561310 0.000269398 91 1 -0.000316631 -0.001653113 0.001796250 92 1 -0.000524215 0.001598846 0.000349012 93 1 -0.001526666 -0.001227460 -0.000238657 94 1 -0.000920007 0.000243899 0.000044476 ------------------------------------------------------------------- Cartesian Forces: Max 0.006264116 RMS 0.000780484 Leave Link 716 at Sun May 3 11:13:58 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006360639 RMS 0.000956455 Search for a local minimum. Step number 12 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95645D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= 1.96D-04 DEPred=-9.89D-04 R=-1.98D-01 Trust test=-1.98D-01 RLast= 4.36D-01 DXMaxT set to 3.84D-01 ITU= -1 0 1 1 1 1 -1 1 0 -1 0 0 DSYEVD returned Info= 553 IAlg= 4 N= 276 NDim= 276 NE2= 19648648 trying DSYEV. Eigenvalues --- 0.00208 0.00330 0.00350 0.00439 0.00470 Eigenvalues --- 0.00474 0.00519 0.00537 0.00553 0.00642 Eigenvalues --- 0.00652 0.00710 0.00716 0.00724 0.00910 Eigenvalues --- 0.00970 0.01023 0.01091 0.01436 0.01480 Eigenvalues --- 0.01519 0.01537 0.01569 0.01572 0.01582 Eigenvalues --- 0.01766 0.01913 0.02025 0.02088 0.02105 Eigenvalues --- 0.02130 0.02145 0.02150 0.02162 0.02175 Eigenvalues --- 0.02184 0.02218 0.02304 0.02419 0.02525 Eigenvalues --- 0.02629 0.02743 0.02963 0.03180 0.03353 Eigenvalues --- 0.03511 0.03866 0.03916 0.03977 0.04074 Eigenvalues --- 0.04105 0.04173 0.04199 0.04220 0.04339 Eigenvalues --- 0.04370 0.04641 0.04854 0.04929 0.05027 Eigenvalues --- 0.05046 0.05078 0.05093 0.05155 0.05276 Eigenvalues --- 0.05455 0.05543 0.05555 0.05601 0.05607 Eigenvalues --- 0.05656 0.05667 0.05675 0.05682 0.05730 Eigenvalues --- 0.05807 0.05808 0.05830 0.05845 0.05886 Eigenvalues --- 0.06020 0.06084 0.06380 0.06630 0.06944 Eigenvalues --- 0.07016 0.07067 0.07075 0.07089 0.07109 Eigenvalues --- 0.07118 0.07122 0.07134 0.07159 0.07178 Eigenvalues --- 0.07262 0.07277 0.07331 0.07441 0.07594 Eigenvalues --- 0.07662 0.07881 0.08135 0.08331 0.08487 Eigenvalues --- 0.08875 0.09191 0.09378 0.09592 0.09769 Eigenvalues --- 0.10031 0.10166 0.10715 0.11119 0.11357 Eigenvalues --- 0.11715 0.12197 0.13364 0.13571 0.14643 Eigenvalues --- 0.15605 0.15847 0.15975 0.15983 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16011 Eigenvalues --- 0.16033 0.16056 0.16139 0.16641 0.16804 Eigenvalues --- 0.16960 0.18564 0.18904 0.19357 0.19398 Eigenvalues --- 0.20038 0.20469 0.20721 0.21823 0.23438 Eigenvalues --- 0.23473 0.23499 0.23540 0.23777 0.24194 Eigenvalues --- 0.24376 0.24892 0.24908 0.24971 0.24982 Eigenvalues --- 0.24992 0.24998 0.25032 0.25111 0.25440 Eigenvalues --- 0.25562 0.25876 0.26660 0.27078 0.27226 Eigenvalues --- 0.27500 0.27966 0.28340 0.28634 0.28939 Eigenvalues --- 0.29049 0.29289 0.29913 0.30209 0.30454 Eigenvalues --- 0.30473 0.30595 0.30641 0.30775 0.30992 Eigenvalues --- 0.31419 0.31431 0.31492 0.31934 0.31941 Eigenvalues --- 0.32029 0.32133 0.32353 0.33458 0.33518 Eigenvalues --- 0.33692 0.33779 0.33796 0.33805 0.34001 Eigenvalues --- 0.34027 0.34104 0.34117 0.34129 0.34155 Eigenvalues --- 0.34157 0.34197 0.34208 0.34222 0.34253 Eigenvalues --- 0.34253 0.34259 0.34271 0.34277 0.34303 Eigenvalues --- 0.34312 0.34314 0.34326 0.34374 0.34394 Eigenvalues --- 0.34404 0.34409 0.34437 0.34439 0.34461 Eigenvalues --- 0.34475 0.34479 0.34490 0.34507 0.34575 Eigenvalues --- 0.34611 0.34739 0.34748 0.34785 0.34829 Eigenvalues --- 0.34855 0.34887 0.34911 0.34923 0.34930 Eigenvalues --- 0.35079 0.35392 0.37623 0.38006 0.39493 Eigenvalues --- 0.40547 0.41082 0.42087 0.42640 0.44040 Eigenvalues --- 0.44137 0.45005 0.45411 0.45511 0.46389 Eigenvalues --- 0.46662 0.46746 0.47393 0.54087 0.55840 Eigenvalues --- 0.58120 0.59268 0.61226 0.72108 1.00380 Eigenvalues --- 1.03182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.06724669D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.40429 0.53690 0.05881 Iteration 1 RMS(Cart)= 0.08520692 RMS(Int)= 0.00140999 Iteration 2 RMS(Cart)= 0.00343604 RMS(Int)= 0.00004288 Iteration 3 RMS(Cart)= 0.00001371 RMS(Int)= 0.00004282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82452 0.00020 -0.00022 0.00102 0.00079 2.82531 R2 2.82527 0.00041 0.00174 -0.00268 -0.00093 2.82434 R3 2.84011 0.00084 0.00278 -0.00312 -0.00034 2.83977 R4 3.93026 0.00021 0.00213 -0.01099 -0.00886 3.92139 R5 2.79856 0.00042 -0.00031 0.00165 0.00133 2.79989 R6 2.82113 -0.00038 -0.00119 0.00138 0.00018 2.82131 R7 2.81779 -0.00010 -0.00107 0.00223 0.00114 2.81893 R8 4.21783 0.00081 0.00444 -0.00703 -0.00258 4.21525 R9 2.50828 0.00085 -0.00088 0.00305 0.00216 2.51044 R10 3.42196 0.00000 -0.00399 0.00568 0.00168 3.42364 R11 2.52666 -0.00070 0.00026 -0.00093 -0.00066 2.52600 R12 3.39360 -0.00045 0.00028 -0.00154 -0.00125 3.39235 R13 2.66973 0.00202 -0.00014 0.00272 0.00258 2.67231 R14 2.65687 0.00134 -0.00008 0.00130 0.00123 2.65810 R15 2.62294 0.00007 -0.00027 0.00025 -0.00002 2.62292 R16 2.84224 0.00008 0.00068 -0.00002 0.00066 2.84290 R17 2.05852 -0.00003 -0.00007 0.00013 0.00007 2.05859 R18 2.64729 -0.00042 0.00051 -0.00123 -0.00072 2.64657 R19 2.62453 -0.00020 0.00005 -0.00030 -0.00026 2.62428 R20 2.85181 0.00005 -0.00012 0.00039 0.00027 2.85208 R21 2.05884 0.00007 0.00014 -0.00020 -0.00006 2.05878 R22 2.64450 -0.00016 0.00026 -0.00051 -0.00024 2.64425 R23 2.85651 -0.00012 0.00140 -0.00232 -0.00091 2.85560 R24 2.07115 -0.00170 0.00040 -0.00173 -0.00133 2.06981 R25 2.07271 -0.00013 0.00026 -0.00099 -0.00074 2.07197 R26 2.06750 0.00030 -0.00011 0.00050 0.00039 2.06789 R27 2.88662 0.00153 0.00042 0.00166 0.00208 2.88870 R28 2.89596 -0.00002 0.00021 0.00001 0.00022 2.89618 R29 2.06377 0.00000 -0.00023 0.00039 0.00016 2.06394 R30 2.08241 0.00011 0.00018 -0.00015 0.00003 2.08244 R31 2.90481 0.00025 0.00059 -0.00034 0.00025 2.90505 R32 2.07151 -0.00004 0.00012 -0.00025 -0.00013 2.07138 R33 2.06851 0.00001 -0.00005 0.00010 0.00005 2.06856 R34 2.07256 0.00005 -0.00003 0.00005 0.00003 2.07259 R35 2.07565 0.00001 0.00016 -0.00039 -0.00023 2.07542 R36 2.06737 -0.00011 0.00020 -0.00038 -0.00019 2.06718 R37 2.05995 -0.00226 -0.00023 0.00037 0.00014 2.06009 R38 2.06057 0.00014 -0.00124 0.00118 -0.00006 2.06051 R39 2.91072 -0.00037 -0.00088 0.00187 0.00100 2.91172 R40 2.06421 -0.00023 0.00032 -0.00032 0.00000 2.06421 R41 2.06501 0.00007 -0.00012 0.00014 0.00003 2.06504 R42 2.90967 -0.00024 0.00081 -0.00113 -0.00031 2.90936 R43 2.06655 0.00006 0.00003 0.00000 0.00003 2.06658 R44 2.06671 0.00024 0.00002 0.00013 0.00015 2.06686 R45 2.06539 -0.00001 -0.00006 0.00004 -0.00002 2.06537 R46 2.06043 -0.00075 -0.00052 0.00013 -0.00038 2.06004 R47 2.90881 -0.00015 -0.00036 0.00045 0.00010 2.90891 R48 2.06554 0.00016 0.00024 -0.00044 -0.00020 2.06534 R49 2.06054 0.00015 0.00019 0.00000 0.00019 2.06072 R50 2.89250 0.00006 0.00039 -0.00122 -0.00083 2.89167 R51 2.05731 0.00026 0.00029 -0.00003 0.00026 2.05757 R52 2.07741 -0.00018 0.00009 -0.00043 -0.00034 2.07707 R53 2.07800 0.00015 0.00014 -0.00006 0.00008 2.07807 R54 2.07077 0.00004 0.00006 -0.00008 -0.00002 2.07075 R55 2.83835 0.00007 0.00022 0.00031 0.00050 2.83886 R56 2.63547 -0.00039 -0.00034 0.00028 -0.00006 2.63541 R57 2.64947 -0.00006 0.00017 0.00048 0.00065 2.65012 R58 2.05854 0.00000 0.00003 -0.00004 -0.00001 2.05852 R59 2.63452 -0.00009 -0.00005 -0.00002 -0.00008 2.63445 R60 2.64421 0.00020 0.00007 0.00005 0.00012 2.64432 R61 2.85284 -0.00008 -0.00001 -0.00014 -0.00016 2.85268 R62 2.05795 0.00003 0.00005 -0.00004 0.00000 2.05796 R63 2.63317 0.00008 0.00031 -0.00057 -0.00026 2.63292 R64 2.65910 -0.00004 -0.00013 -0.00001 -0.00013 2.65897 R65 2.84316 -0.00012 -0.00005 -0.00005 -0.00010 2.84306 R66 2.06870 0.00003 -0.00005 0.00017 0.00012 2.06882 R67 2.06921 -0.00001 -0.00003 0.00005 0.00002 2.06922 R68 2.07332 0.00000 -0.00007 0.00015 0.00008 2.07340 R69 2.07000 0.00000 -0.00007 0.00018 0.00012 2.07012 R70 2.06770 -0.00003 -0.00002 0.00004 0.00001 2.06771 R71 2.07041 0.00052 0.00017 0.00034 0.00052 2.07093 R72 2.61549 0.00086 -0.00489 0.00681 0.00192 2.61741 R73 3.32708 0.00192 -0.00650 0.00444 -0.00205 3.32503 R74 2.89091 0.00182 0.00152 -0.00060 0.00092 2.89183 R75 2.89178 0.00000 0.00161 -0.00458 -0.00297 2.88881 R76 2.08395 0.00167 0.00134 0.00097 0.00230 2.08626 R77 2.28546 -0.00029 -0.00058 0.00030 -0.00028 2.28518 R78 2.53018 0.00142 0.00443 -0.00671 -0.00228 2.52790 R79 2.68507 0.00312 -0.00115 0.00557 0.00442 2.68949 R80 2.89247 -0.00273 -0.00106 -0.00007 -0.00112 2.89135 R81 2.88966 -0.00109 -0.00097 -0.00165 -0.00262 2.88704 R82 2.06954 0.00055 0.00124 -0.00076 0.00047 2.07002 R83 2.27889 -0.00134 0.00028 -0.00020 0.00008 2.27897 R84 2.51586 -0.00202 -0.00077 -0.00019 -0.00096 2.51490 R85 2.74482 -0.00033 -0.00020 -0.00038 -0.00059 2.74424 R86 2.06663 0.00014 -0.00015 0.00042 0.00028 2.06691 R87 2.86574 0.00054 0.00033 0.00006 0.00039 2.86613 R88 2.87436 -0.00024 0.00007 0.00010 0.00017 2.87453 R89 2.06806 -0.00005 -0.00011 0.00024 0.00013 2.06819 R90 2.06705 -0.00008 -0.00010 0.00006 -0.00004 2.06701 R91 2.06903 -0.00002 -0.00001 -0.00018 -0.00019 2.06883 R92 2.06943 -0.00001 -0.00016 0.00009 -0.00007 2.06936 R93 2.06590 0.00001 0.00026 -0.00054 -0.00028 2.06562 R94 2.06903 -0.00023 -0.00006 -0.00013 -0.00019 2.06884 R95 2.06487 -0.00015 0.00048 -0.00182 -0.00135 2.06353 R96 2.06322 0.00139 0.00218 -0.00151 0.00067 2.06388 R97 2.06792 -0.00008 -0.00031 0.00012 -0.00019 2.06774 R98 2.06536 0.00037 -0.00130 0.00049 -0.00080 2.06455 R99 2.06484 -0.00215 -0.00255 0.00050 -0.00205 2.06279 R100 2.06171 0.00115 -0.00054 0.00146 0.00092 2.06263 A1 1.90369 0.00009 0.00004 0.00231 0.00234 1.90604 A2 1.85331 0.00012 -0.00176 0.00548 0.00373 1.85705 A3 1.97681 0.00007 -0.00138 0.00412 0.00273 1.97954 A4 1.89816 -0.00022 0.00208 -0.00456 -0.00251 1.89565 A5 1.88756 -0.00013 0.00114 -0.00256 -0.00141 1.88615 A6 1.94285 0.00006 -0.00001 -0.00494 -0.00496 1.93789 A7 1.82219 0.00015 0.00120 -0.00170 -0.00049 1.82170 A8 1.99059 -0.00004 0.00053 0.00289 0.00342 1.99401 A9 1.84867 -0.00011 -0.00123 0.00015 -0.00108 1.84759 A10 1.86237 -0.00016 0.00128 -0.00330 -0.00203 1.86034 A11 2.01595 0.00019 -0.00164 0.00360 0.00196 2.01792 A12 1.92570 -0.00002 -0.00013 -0.00130 -0.00143 1.92428 A13 2.23106 0.00029 -0.00136 0.00094 -0.00042 2.23064 A14 2.13544 -0.00036 -0.00528 0.00416 -0.00105 2.13439 A15 2.06203 0.00150 -0.00124 0.00430 0.00305 2.06508 A16 2.14285 -0.00052 0.00018 -0.00138 -0.00119 2.14166 A17 2.07823 -0.00097 0.00107 -0.00297 -0.00190 2.07634 A18 2.08453 0.00009 -0.00019 0.00054 0.00035 2.08488 A19 2.07012 0.00108 -0.00204 0.00483 0.00279 2.07291 A20 2.12822 -0.00119 0.00224 -0.00546 -0.00323 2.12498 A21 2.06877 0.00010 0.00019 0.00038 0.00056 2.06933 A22 2.13513 0.00021 -0.00050 0.00109 0.00058 2.13571 A23 2.07929 -0.00030 0.00031 -0.00148 -0.00117 2.07811 A24 2.05021 0.00016 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D209 0.00589 0.00013 0.00083 -0.00006 0.00077 0.00666 D210 -3.12636 -0.00024 -0.00121 -0.00339 -0.00460 -3.13096 D211 0.02876 -0.00019 -0.00169 -0.00154 -0.00323 0.02552 D212 -0.02193 -0.00009 -0.00085 0.00023 -0.00062 -0.02255 D213 3.13318 -0.00004 -0.00132 0.00208 0.00075 3.13393 D214 -0.47731 0.00009 0.00003 0.00258 0.00262 -0.47469 D215 -2.58200 0.00013 -0.00014 0.00347 0.00333 -2.57867 D216 1.61601 0.00003 -0.00018 0.00240 0.00223 1.61824 D217 2.70273 -0.00007 -0.00036 -0.00115 -0.00150 2.70123 D218 0.59803 -0.00003 -0.00053 -0.00026 -0.00079 0.59725 D219 -1.48714 -0.00013 -0.00057 -0.00132 -0.00189 -1.48903 D220 0.00321 -0.00007 0.00086 -0.00249 -0.00162 0.00159 D221 3.12154 -0.00040 0.00036 -0.01042 -0.01006 3.11147 D222 -3.12491 -0.00002 0.00039 -0.00065 -0.00026 -3.12517 D223 -0.00659 -0.00034 -0.00011 -0.00859 -0.00870 -0.01529 D224 3.06045 0.00013 0.00178 -0.00332 -0.00153 3.05892 D225 -0.04741 0.00042 0.00133 0.00605 0.00739 -0.04002 D226 -0.05847 0.00043 0.00228 0.00437 0.00665 -0.05182 D227 3.11685 0.00072 0.00183 0.01374 0.01557 3.13242 D228 2.22129 0.00018 0.00530 -0.00620 -0.00090 2.22039 D229 0.11388 0.00004 0.00503 -0.00688 -0.00185 0.11203 D230 -1.99317 0.00012 0.00558 -0.00742 -0.00184 -1.99501 D231 -0.94389 -0.00014 0.00478 -0.01422 -0.00943 -0.95332 D232 -3.05130 -0.00028 0.00451 -0.01489 -0.01038 -3.06168 D233 1.12484 -0.00020 0.00507 -0.01544 -0.01037 1.11447 D234 -1.19837 -0.00636 0.02324 -0.05605 -0.03286 -1.23123 D235 1.04623 -0.00546 0.00871 -0.04939 -0.04066 1.00557 D236 3.10986 -0.00567 0.01950 -0.05170 -0.03218 3.07769 D237 1.98418 -0.00163 -0.02392 0.01123 -0.01270 1.97148 D238 -2.98011 -0.00146 -0.01970 0.00960 -0.01010 -2.99020 D239 0.36851 -0.00296 -0.02312 0.01324 -0.00987 0.35864 D240 -1.46378 -0.00086 -0.02128 0.01503 -0.00623 -1.47001 D241 2.90075 -0.00435 -0.10431 0.03562 -0.06879 2.83196 D242 -0.38138 -0.00582 -0.07284 0.06889 -0.00382 -0.38520 D243 0.63160 -0.00102 -0.09017 0.03376 -0.05654 0.57506 D244 -2.65053 -0.00249 -0.05869 0.06703 0.00843 -2.64210 D245 -1.36301 -0.00176 -0.09742 0.03032 -0.06720 -1.43021 D246 1.63804 -0.00323 -0.06594 0.06359 -0.00223 1.63581 D247 3.02890 -0.00013 0.00852 -0.00134 0.00721 3.03611 D248 -1.14198 -0.00012 0.00768 -0.00040 0.00731 -1.13467 D249 0.92941 0.00026 0.00699 0.00210 0.00912 0.93852 D250 -0.97030 0.00088 0.00055 -0.00262 -0.00212 -0.97242 D251 1.14200 0.00089 -0.00028 -0.00169 -0.00202 1.13998 D252 -3.06979 0.00127 -0.00098 0.00082 -0.00022 -3.07001 D253 0.97002 -0.00090 0.00049 0.00191 0.00243 0.97245 D254 3.08233 -0.00089 -0.00034 0.00285 0.00253 3.08486 D255 -1.12947 -0.00051 -0.00104 0.00536 0.00434 -1.12514 D256 -3.04743 -0.00237 -0.01782 -0.05341 -0.07092 -3.11835 D257 -0.04590 -0.00362 0.01318 -0.01832 -0.00546 -0.05135 D258 2.82382 -0.00518 -0.00531 -0.07143 -0.07676 2.74707 D259 -1.31141 -0.00511 -0.00102 -0.07795 -0.07895 -1.39036 D260 0.80548 -0.00382 0.00053 -0.07508 -0.07456 0.73092 D261 0.03066 -0.00094 -0.01424 0.02861 0.01438 0.04504 D262 -3.11350 -0.00005 -0.04457 0.06435 0.01981 -3.09369 D263 -2.11530 -0.00079 -0.01923 0.03693 0.01769 -2.09761 D264 1.02373 0.00011 -0.04957 0.07267 0.02312 1.04685 D265 2.06262 -0.00087 -0.01634 0.02920 0.01284 2.07546 D266 -1.08153 0.00003 -0.04668 0.06494 0.01827 -1.06327 D267 -0.99735 0.00065 -0.00676 0.02328 0.01653 -0.98082 D268 1.10632 -0.00005 -0.01121 0.02653 0.01532 1.12163 D269 -3.09912 0.00025 -0.00930 0.02614 0.01686 -3.08227 D270 1.09006 0.00120 -0.00682 0.01683 0.01000 1.10006 D271 -3.08946 0.00050 -0.01128 0.02008 0.00879 -3.08067 D272 -1.01171 0.00080 -0.00937 0.01970 0.01033 -1.00139 D273 -3.10695 -0.00031 -0.01055 0.02383 0.01329 -3.09366 D274 -1.00328 -0.00101 -0.01500 0.02708 0.01207 -0.99121 D275 1.07447 -0.00071 -0.01309 0.02670 0.01361 1.08808 D276 -3.12272 -0.00065 -0.00478 0.00904 0.00429 -3.11844 D277 0.01634 0.00023 -0.03456 0.04424 0.00964 0.02599 D278 0.63085 -0.00003 0.00003 -0.00264 -0.00261 0.62824 D279 2.68967 -0.00009 0.00138 -0.00559 -0.00421 2.68546 D280 -1.45397 -0.00002 0.00087 -0.00574 -0.00486 -1.45883 D281 -3.10962 -0.00006 -0.00498 0.00841 0.00343 -3.10619 D282 -1.01980 -0.00007 -0.00512 0.00875 0.00363 -1.01616 D283 1.08653 -0.00002 -0.00517 0.00878 0.00361 1.09014 D284 -1.08801 -0.00005 -0.00286 0.00429 0.00143 -1.08658 D285 1.00182 -0.00006 -0.00299 0.00463 0.00164 1.00346 D286 3.10814 -0.00002 -0.00305 0.00466 0.00161 3.10975 D287 1.07881 0.00003 -0.00241 0.00355 0.00114 1.07994 D288 -3.11455 0.00002 -0.00254 0.00388 0.00134 -3.11321 D289 -1.00823 0.00007 -0.00260 0.00392 0.00131 -1.00691 D290 -1.04071 0.00004 -0.00233 0.00368 0.00135 -1.03936 D291 1.06953 0.00014 -0.00232 0.00430 0.00199 1.07151 D292 -3.12434 0.00004 -0.00319 0.00517 0.00198 -3.12235 D293 -3.09452 -0.00004 -0.00214 0.00162 -0.00053 -3.09505 D294 -0.98428 0.00006 -0.00213 0.00224 0.00011 -0.98417 D295 1.10504 -0.00004 -0.00300 0.00311 0.00011 1.10515 D296 1.01892 -0.00014 -0.00268 0.00271 0.00003 1.01895 D297 3.12915 -0.00004 -0.00267 0.00334 0.00067 3.12982 D298 -1.06471 -0.00014 -0.00354 0.00420 0.00066 -1.06404 Item Value Threshold Converged? Maximum Force 0.006361 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.493863 0.001800 NO RMS Displacement 0.086252 0.001200 NO Predicted change in Energy=-1.323865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 11:13:58 2015, MaxMem= 5426380800 cpu: 8.0 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.97D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.572146 -0.492946 -1.029717 2 7 0 -1.331447 -2.689476 0.529216 3 8 0 -0.186525 1.122567 1.084135 4 8 0 -2.494820 -0.278516 1.509025 5 6 0 -0.566664 2.144923 0.325775 6 6 0 -0.392834 3.454849 0.829386 7 6 0 -0.756505 4.541201 0.045741 8 1 0 -0.624903 5.543521 0.451616 9 6 0 -1.293504 4.392508 -1.239145 10 6 0 -1.456127 3.099700 -1.719467 11 1 0 -1.875946 2.948777 -2.713395 12 6 0 -1.114281 1.976084 -0.958804 13 6 0 0.147309 3.629163 2.222611 14 1 0 1.079645 3.073405 2.369451 15 1 0 -0.562398 3.243577 2.964112 16 6 0 -0.946168 -1.763128 -1.724006 17 6 0 -0.725441 -2.957595 -0.795969 18 1 0 0.329105 4.685781 2.441609 19 6 0 -1.666087 5.599247 -2.065470 20 1 0 -2.356555 6.257075 -1.525095 21 1 0 -2.149390 5.305065 -3.002543 22 1 0 -0.782316 6.196721 -2.320170 23 6 0 -1.433168 0.617597 -1.538727 24 1 0 -1.333562 0.659108 -2.631679 25 1 0 -2.470745 0.346921 -1.322398 26 6 0 0.853656 -0.206471 -1.408203 27 1 0 1.503544 -0.465461 -0.572142 28 1 0 0.941094 0.868416 -1.569112 29 6 0 1.176007 -1.026420 -2.672280 30 1 0 2.010585 -1.702141 -2.472095 31 1 0 1.472913 -0.379576 -3.501489 32 6 0 -0.110247 -1.803044 -3.007939 33 1 0 0.087077 -2.830575 -3.326011 34 1 0 -0.656807 -1.314946 -3.819904 35 1 0 -2.014088 -1.709799 -1.946674 36 1 0 -1.226036 -3.826408 -1.253063 37 6 0 0.728160 -3.336278 -0.469013 38 1 0 1.147513 -3.973125 -1.252018 39 1 0 1.365981 -2.455828 -0.389194 40 6 0 0.659831 -4.030001 0.903436 41 1 0 0.818647 -5.108195 0.821155 42 1 0 1.414553 -3.619944 1.575308 43 6 0 -0.749647 -3.735668 1.421384 44 1 0 -0.767884 -3.373026 2.447875 45 1 0 -1.378941 -4.633766 1.347160 46 6 0 -2.811856 -2.867437 0.573203 47 1 0 -3.065159 -3.802934 0.053630 48 1 0 -3.048463 -3.009892 1.633622 49 6 0 -3.669009 -1.742012 0.067746 50 6 0 -4.665207 -1.939302 -0.888065 51 1 0 -4.764681 -2.916100 -1.359867 52 6 0 -5.541614 -0.912754 -1.236768 53 6 0 -5.401067 0.317040 -0.584130 54 1 0 -6.083604 1.127135 -0.836837 55 6 0 -4.410821 0.556226 0.366360 56 6 0 -3.518517 -0.486981 0.675145 57 6 0 -6.636792 -1.128443 -2.253075 58 1 0 -6.369269 -1.913622 -2.967535 59 1 0 -6.840896 -0.212805 -2.817829 60 1 0 -7.575408 -1.428295 -1.770449 61 6 0 -4.246734 1.894865 1.033135 62 1 0 -4.238277 1.787458 2.123283 63 1 0 -5.058121 2.574218 0.754969 64 1 0 -3.294796 2.360829 0.754459 65 8 0 0.346425 -1.277398 2.180966 66 6 0 1.104672 -0.650133 3.155662 67 6 0 2.249163 0.214750 2.622834 68 8 0 2.813913 1.065122 3.271097 69 8 0 2.627751 -0.128716 1.386645 70 6 0 3.708697 0.607982 0.825949 71 6 0 4.309511 -0.287394 -0.259563 72 8 0 3.894205 -1.371842 -0.584945 73 8 0 5.371374 0.307521 -0.797727 74 6 0 6.075317 -0.365924 -1.874662 75 1 0 5.324744 -0.884022 -2.478422 76 6 0 6.739366 0.732037 -2.683283 77 1 0 7.261662 0.292181 -3.538577 78 1 0 5.997566 1.443455 -3.057510 79 1 0 7.468568 1.274236 -2.072689 80 6 0 7.061972 -1.366973 -1.293047 81 1 0 7.785499 -0.854643 -0.650254 82 1 0 6.545310 -2.133050 -0.709086 83 1 0 7.607962 -1.861999 -2.102611 84 13 0 -0.791516 -0.584345 1.031741 85 6 0 0.257022 0.135037 4.156611 86 1 0 0.860279 0.533356 4.975038 87 1 0 -0.237946 0.960272 3.640077 88 1 0 -0.501583 -0.538349 4.566903 89 6 0 3.259714 1.962570 0.280478 90 1 0 2.461081 1.847602 -0.456104 91 1 0 2.894816 2.594681 1.092165 92 1 0 4.113333 2.454762 -0.189035 93 1 0 1.640174 -1.440766 3.709692 94 1 0 4.473757 0.755299 1.595946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1034478 0.0601646 0.0528003 Leave Link 202 at Sun May 3 11:13:59 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6761.7091021532 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1153033428 Hartrees. Nuclear repulsion after empirical dispersion term = 6761.5937988104 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5229 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.23D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 424 GePol: Fraction of low-weight points (<1% of avg) = 8.11% GePol: Cavity surface area = 667.049 Ang**2 GePol: Cavity volume = 857.562 Ang**3 Leave Link 301 at Sun May 3 11:13:59 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 783 785 786 788 788 NAtAll= 94 94. Leave Link 302 at Sun May 3 11:14:01 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 11:14:02 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25502008849 Leave Link 401 at Sun May 3 11:14:20 2015, MaxMem= 5426380800 cpu: 216.3 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.56985219367 DIIS: error= 3.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.56985219367 IErMin= 1 ErrMin= 3.86D-03 ErrMax= 3.86D-03 EMaxC= 1.00D-01 BMatC= 3.28D-02 BMatP= 3.28D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.358 Goal= None Shift= 0.000 GapD= 0.358 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.66D-04 MaxDP=2.24D-02 OVMax= 2.41D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 9.98D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62337920030 Delta-E= -0.053527006625 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62337920030 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.28D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.180D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.178D+00 0.118D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=9.79D-03 DE=-5.35D-02 OVMax= 8.79D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.59D-05 CP: 9.98D-01 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62651691017 Delta-E= -0.003137709875 Rises=F Damp=F DIIS: error= 3.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62651691017 IErMin= 3 ErrMin= 3.12D-04 ErrMax= 3.12D-04 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03 Coeff-Com: -0.654D-01 0.337D+00 0.728D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.652D-01 0.336D+00 0.729D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=2.64D-03 DE=-3.14D-03 OVMax= 1.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-05 CP: 9.98D-01 1.18D+00 9.45D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62666747313 Delta-E= -0.000150562964 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62666747313 IErMin= 4 ErrMin= 1.84D-04 ErrMax= 1.84D-04 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 1.93D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 EnCoef did 4 forward-backward iterations Coeff-Com: 0.441D-02-0.743D-01 0.372D+00 0.698D+00 Coeff-En: 0.000D+00 0.000D+00 0.332D-02 0.997D+00 Coeff: 0.441D-02-0.741D-01 0.371D+00 0.698D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.23D-03 DE=-1.51D-04 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.32D-06 CP: 9.98D-01 1.18D+00 1.04D+00 9.69D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62673102905 Delta-E= -0.000063555917 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62673102905 IErMin= 5 ErrMin= 5.67D-05 ErrMax= 5.67D-05 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 7.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-02-0.537D-01 0.720D-01 0.241D+00 0.734D+00 Coeff: 0.656D-02-0.537D-01 0.720D-01 0.241D+00 0.734D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=4.44D-04 DE=-6.36D-05 OVMax= 3.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.43D-06 CP: 9.98D-01 1.18D+00 1.07D+00 9.84D-01 8.76D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62673498016 Delta-E= -0.000003951109 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62673498016 IErMin= 6 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 7.47D-07 BMatP= 3.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-02-0.147D-01-0.207D-01 0.104D-01 0.331D+00 0.692D+00 Coeff: 0.245D-02-0.147D-01-0.207D-01 0.104D-01 0.331D+00 0.692D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.23D-04 DE=-3.95D-06 OVMax= 2.05D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.54D-07 CP: 9.98D-01 1.18D+00 1.08D+00 1.00D+00 9.32D-01 CP: 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62673579395 Delta-E= -0.000000813789 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62673579395 IErMin= 7 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 9.82D-08 BMatP= 7.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.341D-02-0.199D-01-0.371D-01 0.131D-03 0.277D+00 Coeff-Com: 0.777D+00 Coeff: -0.141D-03 0.341D-02-0.199D-01-0.371D-01 0.131D-03 0.277D+00 Coeff: 0.777D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=9.01D-07 MaxDP=1.52D-04 DE=-8.14D-07 OVMax= 1.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 9.98D-01 1.18D+00 1.08D+00 1.01D+00 9.83D-01 CP: 1.22D+00 9.46D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62673591956 Delta-E= -0.000000125614 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62673591956 IErMin= 8 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 9.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.317D-02-0.490D-02-0.153D-01-0.400D-01 0.205D-01 Coeff-Com: 0.301D+00 0.736D+00 Coeff: -0.350D-03 0.317D-02-0.490D-02-0.153D-01-0.400D-01 0.205D-01 Coeff: 0.301D+00 0.736D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=5.11D-05 DE=-1.26D-07 OVMax= 4.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 9.98D-01 1.18D+00 1.08D+00 1.01D+00 9.80D-01 CP: 1.27D+00 1.02D+00 9.80D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62673593490 Delta-E= -0.000000015341 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62673593490 IErMin= 9 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.756D-03 0.228D-03-0.167D-02-0.131D-01-0.193D-01 Coeff-Com: 0.252D-01 0.240D+00 0.768D+00 Coeff: -0.106D-03 0.756D-03 0.228D-03-0.167D-02-0.131D-01-0.193D-01 Coeff: 0.252D-01 0.240D+00 0.768D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=9.60D-08 MaxDP=8.36D-06 DE=-1.53D-08 OVMax= 1.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.71D-08 CP: 9.98D-01 1.18D+00 1.08D+00 1.01D+00 9.80D-01 CP: 1.27D+00 1.05D+00 1.07D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62673593663 Delta-E= -0.000000001721 Rises=F Damp=F DIIS: error= 6.90D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62673593663 IErMin=10 ErrMin= 6.90D-07 ErrMax= 6.90D-07 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-04-0.267D-03 0.100D-02 0.212D-02 0.172D-02-0.125D-01 Coeff-Com: -0.464D-01-0.320D-01 0.341D+00 0.745D+00 Coeff: 0.192D-04-0.267D-03 0.100D-02 0.212D-02 0.172D-02-0.125D-01 Coeff: -0.464D-01-0.320D-01 0.341D+00 0.745D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.78D-08 MaxDP=1.01D-05 DE=-1.72D-09 OVMax= 1.08D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 9.98D-01 1.18D+00 1.08D+00 1.01D+00 9.79D-01 CP: 1.28D+00 1.05D+00 1.10D+00 1.22D+00 9.83D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62673593712 Delta-E= -0.000000000493 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62673593712 IErMin=11 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-04-0.166D-03 0.223D-03 0.748D-03 0.209D-02-0.624D-03 Coeff-Com: -0.155D-01-0.401D-01-0.977D-02 0.195D+00 0.869D+00 Coeff: 0.181D-04-0.166D-03 0.223D-03 0.748D-03 0.209D-02-0.624D-03 Coeff: -0.155D-01-0.401D-01-0.977D-02 0.195D+00 0.869D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=8.55D-07 DE=-4.93D-10 OVMax= 5.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.17D-09 CP: 9.98D-01 1.18D+00 1.08D+00 1.01D+00 9.80D-01 CP: 1.28D+00 1.05D+00 1.12D+00 1.26D+00 1.10D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62673593700 Delta-E= 0.000000000118 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -2241.62673593712 IErMin=12 ErrMin= 8.43D-08 ErrMax= 8.43D-08 EMaxC= 1.00D-01 BMatC= 3.27D-12 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-05 0.757D-07-0.973D-04-0.135D-03 0.282D-03 0.178D-02 Coeff-Com: 0.312D-02-0.511D-02-0.520D-01-0.637D-01 0.206D+00 0.909D+00 Coeff: 0.154D-05 0.757D-07-0.973D-04-0.135D-03 0.282D-03 0.178D-02 Coeff: 0.312D-02-0.511D-02-0.520D-01-0.637D-01 0.206D+00 0.909D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=8.82D-07 DE= 1.18D-10 OVMax= 2.16D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62673594 A.U. after 12 cycles Convg = 0.7085D-08 -V/T = 2.0049 KE= 2.230698306566D+03 PE=-1.876505911365D+04 EE= 7.531140272332D+03 Leave Link 502 at Sun May 3 11:24:10 2015, MaxMem= 5426380800 cpu: 7027.4 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 218 Leave Link 701 at Sun May 3 11:24:29 2015, MaxMem= 5426380800 cpu: 220.4 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 11:24:29 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 11:27:52 2015, MaxMem= 5426380800 cpu: 2434.5 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 7.96956324D-01-1.92845909D+00-3.49572442D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000492353 -0.000760942 0.000407559 2 7 0.001134783 -0.000760143 0.000092309 3 8 0.000528400 0.000865162 0.000024324 4 8 0.000378471 -0.000147292 0.000015491 5 6 -0.001151448 -0.001278270 -0.000876434 6 6 -0.000583076 -0.000054176 0.000180714 7 6 0.000371907 0.000069484 -0.000313983 8 1 -0.000115757 -0.000002092 0.000106044 9 6 -0.000087735 -0.000007728 0.000107096 10 6 0.000310102 -0.000122045 -0.000376128 11 1 0.000031575 0.000057335 0.000069562 12 6 0.001015005 0.000695589 0.000234676 13 6 -0.000385974 0.000238264 0.000391749 14 1 0.000560701 0.000039386 0.000014066 15 1 0.000126172 -0.000231046 -0.000211417 16 6 0.000133031 0.000477093 -0.000143160 17 6 -0.000010038 -0.000095851 -0.000042542 18 1 -0.000067255 0.000000443 -0.000176204 19 6 -0.000094830 -0.000254387 0.000179215 20 1 -0.000051449 -0.000105117 -0.000065742 21 1 0.000001454 0.000068924 -0.000034134 22 1 -0.000018515 0.000220349 0.000020871 23 6 0.000356050 0.000487018 -0.000252615 24 1 -0.000291792 0.000093971 0.000091363 25 1 -0.000125061 0.000337380 0.000371121 26 6 -0.000388300 -0.001428394 0.001099993 27 1 0.000638959 0.000464806 0.000951917 28 1 -0.000322859 -0.000386824 0.000673417 29 6 -0.000007174 0.000118883 -0.000123547 30 1 -0.000069133 -0.000150655 -0.000083546 31 1 -0.000100566 0.000130514 -0.000177301 32 6 -0.000180004 0.000064176 -0.000191799 33 1 0.000032312 -0.000024710 -0.000040605 34 1 0.000099878 0.000161922 0.000106530 35 1 0.000068682 0.000156462 -0.000075121 36 1 -0.000045072 -0.000096412 0.000047825 37 6 -0.000331371 0.000215152 -0.000153203 38 1 -0.000082232 0.000007352 -0.000010329 39 1 0.000040540 -0.000058663 -0.000309152 40 6 -0.000038770 0.000559352 0.000356807 41 1 -0.000012847 -0.000194555 0.000190706 42 1 -0.000061635 -0.000120414 0.000069876 43 6 -0.000222035 0.000552601 -0.000190488 44 1 0.000104055 -0.000128947 -0.000296867 45 1 -0.000059768 0.000144846 0.000193025 46 6 -0.000348085 -0.000089517 0.000351107 47 1 -0.000026124 -0.000061272 0.000093706 48 1 -0.000015717 -0.000003728 -0.000050687 49 6 0.000023578 -0.000015319 -0.000400034 50 6 -0.000042623 0.000151735 -0.000166189 51 1 -0.000049728 -0.000109650 -0.000070915 52 6 0.000034174 -0.000019806 0.000114695 53 6 -0.000159215 0.000165755 -0.000085898 54 1 0.000060515 -0.000014030 0.000047373 55 6 0.000370851 0.000335178 -0.000057735 56 6 -0.000454927 0.000155010 0.000097385 57 6 0.000001834 -0.000017353 -0.000028111 58 1 0.000039048 -0.000024401 -0.000030431 59 1 -0.000056194 0.000001946 0.000015796 60 1 -0.000028106 -0.000080116 0.000062845 61 6 0.000047570 -0.000177218 0.000015880 62 1 -0.000058114 0.000168576 -0.000083479 63 1 -0.000000934 -0.000002240 0.000031313 64 1 -0.000152441 -0.000028784 0.000158805 65 8 -0.001808869 0.003505335 -0.000721845 66 6 0.000568920 -0.003689593 0.000753635 67 6 0.002143284 0.002440897 -0.000811961 68 8 0.000293698 -0.000775401 0.000190637 69 8 -0.001493462 0.001571933 -0.000261172 70 6 0.000501809 -0.001640607 0.002520797 71 6 -0.000750285 -0.000340529 -0.000574621 72 8 -0.000121186 0.001125543 -0.000621078 73 8 0.000979994 -0.000345550 -0.000789873 74 6 0.000325721 -0.000023896 0.000358830 75 1 0.000049833 -0.000178368 0.000092271 76 6 -0.000348373 0.000260080 0.000324733 77 1 -0.000051314 0.000096029 -0.000059393 78 1 0.000042801 -0.000050183 0.000011498 79 1 -0.000057356 0.000030310 -0.000011973 80 6 0.000007225 0.000141318 -0.000664643 81 1 -0.000012845 -0.000161349 0.000034103 82 1 0.000055174 -0.000056457 -0.000085069 83 1 0.000232043 0.000315826 -0.000024170 84 13 0.000044103 -0.002308579 -0.001166898 85 6 0.000512842 -0.000133802 0.001531997 86 1 -0.000737120 -0.000033293 -0.000040479 87 1 0.000726561 0.000949227 -0.001074718 88 1 0.000089590 0.000275186 -0.000260247 89 6 -0.000626006 -0.000167699 0.000383850 90 1 -0.000567359 -0.000441912 -0.000675938 91 1 0.000480271 -0.001182497 0.000097238 92 1 -0.000420713 0.001166257 0.000157912 93 1 -0.000198132 -0.000988200 -0.000755803 94 1 -0.000565945 0.000487411 0.000275016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689593 RMS 0.000603435 Leave Link 716 at Sun May 3 11:27:52 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003872048 RMS 0.000503673 Search for a local minimum. Step number 13 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50367D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -8.95D-04 DEPred=-1.32D-03 R= 6.76D-01 SS= 1.41D+00 RLast= 2.47D-01 DXNew= 6.4620D-01 7.3985D-01 Trust test= 6.76D-01 RLast= 2.47D-01 DXMaxT set to 6.46D-01 ITU= 1 -1 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00331 0.00349 0.00439 0.00470 Eigenvalues --- 0.00474 0.00517 0.00539 0.00642 0.00646 Eigenvalues --- 0.00653 0.00710 0.00715 0.00723 0.00901 Eigenvalues --- 0.00970 0.01057 0.01140 0.01436 0.01482 Eigenvalues --- 0.01508 0.01537 0.01566 0.01577 0.01608 Eigenvalues --- 0.01776 0.01908 0.02025 0.02090 0.02104 Eigenvalues --- 0.02130 0.02143 0.02150 0.02162 0.02179 Eigenvalues --- 0.02181 0.02202 0.02303 0.02407 0.02516 Eigenvalues --- 0.02712 0.02754 0.02880 0.03170 0.03394 Eigenvalues --- 0.03527 0.03909 0.03938 0.04062 0.04094 Eigenvalues --- 0.04172 0.04188 0.04206 0.04292 0.04375 Eigenvalues --- 0.04492 0.04700 0.04862 0.04927 0.05031 Eigenvalues --- 0.05046 0.05073 0.05149 0.05184 0.05284 Eigenvalues --- 0.05455 0.05528 0.05583 0.05595 0.05606 Eigenvalues --- 0.05650 0.05672 0.05677 0.05682 0.05727 Eigenvalues --- 0.05760 0.05819 0.05828 0.05850 0.05875 Eigenvalues --- 0.05995 0.06049 0.06381 0.06529 0.06948 Eigenvalues --- 0.07018 0.07076 0.07078 0.07089 0.07097 Eigenvalues --- 0.07112 0.07118 0.07125 0.07155 0.07172 Eigenvalues --- 0.07254 0.07268 0.07318 0.07437 0.07634 Eigenvalues --- 0.07728 0.07881 0.08137 0.08358 0.08487 Eigenvalues --- 0.08884 0.09183 0.09380 0.09595 0.09759 Eigenvalues --- 0.10037 0.10162 0.10713 0.11065 0.11369 Eigenvalues --- 0.11788 0.12186 0.13257 0.13522 0.14304 Eigenvalues --- 0.15319 0.15912 0.15927 0.15978 0.15994 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16016 0.16056 0.16097 0.16274 0.16784 Eigenvalues --- 0.16872 0.18532 0.18902 0.19229 0.19378 Eigenvalues --- 0.20000 0.20447 0.20731 0.22270 0.23452 Eigenvalues --- 0.23474 0.23500 0.23543 0.23975 0.24161 Eigenvalues --- 0.24398 0.24897 0.24954 0.24973 0.24984 Eigenvalues --- 0.24998 0.25008 0.25027 0.25054 0.25200 Eigenvalues --- 0.25487 0.25700 0.26544 0.27084 0.27199 Eigenvalues --- 0.27385 0.28174 0.28480 0.28673 0.29002 Eigenvalues --- 0.29061 0.29663 0.29937 0.30077 0.30472 Eigenvalues --- 0.30485 0.30568 0.30641 0.30786 0.31349 Eigenvalues --- 0.31419 0.31492 0.31502 0.31935 0.31940 Eigenvalues --- 0.32024 0.32161 0.32746 0.33413 0.33459 Eigenvalues --- 0.33691 0.33768 0.33786 0.33808 0.34002 Eigenvalues --- 0.34027 0.34104 0.34121 0.34155 0.34157 Eigenvalues --- 0.34166 0.34206 0.34212 0.34222 0.34253 Eigenvalues --- 0.34256 0.34260 0.34271 0.34278 0.34303 Eigenvalues --- 0.34313 0.34320 0.34327 0.34374 0.34391 Eigenvalues --- 0.34404 0.34412 0.34423 0.34439 0.34458 Eigenvalues --- 0.34475 0.34480 0.34490 0.34491 0.34575 Eigenvalues --- 0.34613 0.34639 0.34771 0.34784 0.34826 Eigenvalues --- 0.34855 0.34887 0.34921 0.34929 0.34958 Eigenvalues --- 0.35121 0.35434 0.37597 0.37989 0.39500 Eigenvalues --- 0.39909 0.41071 0.41586 0.42212 0.44069 Eigenvalues --- 0.44140 0.45007 0.45479 0.46274 0.46452 Eigenvalues --- 0.46661 0.46755 0.47406 0.54107 0.55850 Eigenvalues --- 0.58809 0.59494 0.60787 0.71712 1.00160 Eigenvalues --- 1.03064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.29755715D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65293 0.12979 -0.04206 0.25934 Iteration 1 RMS(Cart)= 0.03770716 RMS(Int)= 0.00021166 Iteration 2 RMS(Cart)= 0.00061424 RMS(Int)= 0.00002834 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002834 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82531 -0.00046 -0.00030 -0.00101 -0.00137 2.82394 R2 2.82434 0.00121 0.00115 0.00131 0.00246 2.82679 R3 2.83977 0.00109 0.00128 0.00064 0.00191 2.84167 R4 3.92139 0.00133 0.00524 0.00736 0.01254 3.93393 R5 2.79989 0.00006 -0.00074 0.00093 0.00020 2.80009 R6 2.82131 -0.00042 -0.00094 -0.00036 -0.00129 2.82002 R7 2.81893 -0.00042 -0.00111 -0.00012 -0.00125 2.81768 R8 4.21525 0.00038 0.00522 0.00270 0.00796 4.22320 R9 2.51044 -0.00087 -0.00123 0.00035 -0.00086 2.50958 R10 3.42364 -0.00006 -0.00292 0.00298 0.00007 3.42371 R11 2.52600 -0.00013 0.00037 -0.00047 -0.00008 2.52592 R12 3.39235 0.00001 0.00015 0.00135 0.00153 3.39388 R13 2.67231 -0.00005 -0.00049 0.00255 0.00206 2.67437 R14 2.65810 0.00111 -0.00008 0.00230 0.00225 2.66034 R15 2.62292 0.00005 -0.00018 0.00012 -0.00006 2.62286 R16 2.84290 -0.00015 -0.00023 -0.00097 -0.00120 2.84171 R17 2.05859 -0.00003 -0.00007 0.00002 -0.00005 2.05853 R18 2.64657 0.00013 0.00045 -0.00089 -0.00044 2.64613 R19 2.62428 0.00002 -0.00005 -0.00052 -0.00056 2.62371 R20 2.85208 -0.00005 -0.00018 0.00010 -0.00008 2.85200 R21 2.05878 0.00009 0.00014 0.00012 0.00025 2.05903 R22 2.64425 -0.00014 0.00022 -0.00046 -0.00025 2.64400 R23 2.85560 0.00046 0.00114 -0.00079 0.00037 2.85597 R24 2.06981 -0.00041 0.00036 -0.00327 -0.00291 2.06691 R25 2.07197 0.00031 0.00033 -0.00002 0.00031 2.07228 R26 2.06789 0.00012 -0.00009 0.00068 0.00059 2.06848 R27 2.88870 0.00007 -0.00004 0.00130 0.00126 2.88996 R28 2.89618 0.00009 0.00025 -0.00024 0.00000 2.89618 R29 2.06394 0.00012 -0.00019 0.00030 0.00011 2.06405 R30 2.08244 0.00004 0.00012 0.00010 0.00022 2.08266 R31 2.90505 0.00002 0.00037 0.00006 0.00042 2.90548 R32 2.07138 -0.00003 0.00012 -0.00016 -0.00004 2.07134 R33 2.06856 -0.00001 -0.00003 0.00005 0.00002 2.06858 R34 2.07259 0.00010 -0.00001 0.00024 0.00024 2.07283 R35 2.07542 0.00013 0.00019 0.00006 0.00025 2.07567 R36 2.06718 -0.00024 0.00020 -0.00107 -0.00087 2.06631 R37 2.06009 -0.00115 -0.00092 -0.00338 -0.00430 2.05578 R38 2.06051 -0.00038 -0.00036 0.00091 0.00055 2.06106 R39 2.91172 -0.00083 -0.00098 -0.00059 -0.00155 2.91018 R40 2.06421 0.00015 0.00021 0.00001 0.00022 2.06444 R41 2.06504 0.00004 -0.00003 0.00021 0.00018 2.06522 R42 2.90936 -0.00043 0.00061 -0.00147 -0.00083 2.90853 R43 2.06658 0.00000 0.00000 0.00002 0.00002 2.06659 R44 2.06686 0.00021 -0.00002 0.00055 0.00053 2.06739 R45 2.06537 0.00000 -0.00003 0.00000 -0.00002 2.06534 R46 2.06004 0.00002 -0.00048 -0.00030 -0.00079 2.05926 R47 2.90891 -0.00035 -0.00042 -0.00097 -0.00138 2.90753 R48 2.06534 0.00025 0.00027 0.00033 0.00060 2.06594 R49 2.06072 0.00002 0.00009 0.00012 0.00021 2.06094 R50 2.89167 0.00037 0.00065 0.00009 0.00076 2.89243 R51 2.05757 0.00029 0.00026 0.00062 0.00087 2.05844 R52 2.07707 -0.00008 0.00012 -0.00042 -0.00030 2.07677 R53 2.07807 0.00008 0.00011 0.00023 0.00034 2.07841 R54 2.07075 0.00005 0.00005 0.00004 0.00009 2.07084 R55 2.83886 0.00002 -0.00007 0.00062 0.00052 2.83938 R56 2.63541 -0.00027 -0.00026 -0.00046 -0.00071 2.63470 R57 2.65012 -0.00006 -0.00021 0.00021 0.00000 2.65013 R58 2.05852 0.00000 0.00002 -0.00003 -0.00001 2.05851 R59 2.63445 -0.00016 0.00001 -0.00037 -0.00037 2.63408 R60 2.64432 0.00011 0.00003 0.00018 0.00019 2.64452 R61 2.85268 -0.00006 0.00002 -0.00026 -0.00024 2.85245 R62 2.05796 0.00000 0.00002 -0.00001 0.00002 2.05797 R63 2.63292 0.00005 0.00031 -0.00011 0.00019 2.63311 R64 2.65897 0.00043 -0.00009 0.00127 0.00119 2.66016 R65 2.84306 -0.00005 -0.00002 -0.00014 -0.00016 2.84290 R66 2.06882 -0.00001 -0.00005 0.00008 0.00002 2.06884 R67 2.06922 0.00000 -0.00003 0.00001 -0.00001 2.06921 R68 2.07340 -0.00003 -0.00006 0.00000 -0.00006 2.07334 R69 2.07012 -0.00001 -0.00010 0.00007 -0.00002 2.07010 R70 2.06771 0.00000 -0.00001 0.00000 -0.00001 2.06771 R71 2.07093 0.00017 0.00012 0.00014 0.00025 2.07118 R72 2.61741 -0.00072 -0.00390 0.00131 -0.00259 2.61482 R73 3.32503 -0.00100 -0.00399 -0.00005 -0.00404 3.32099 R74 2.89183 0.00095 0.00122 0.00237 0.00359 2.89541 R75 2.88881 0.00043 0.00159 -0.00119 0.00040 2.88921 R76 2.08626 0.00109 0.00044 0.00339 0.00382 2.09008 R77 2.28518 -0.00056 -0.00063 -0.00067 -0.00130 2.28388 R78 2.52790 0.00085 0.00260 -0.00244 0.00016 2.52806 R79 2.68949 0.00053 -0.00233 0.00295 0.00062 2.69011 R80 2.89135 -0.00220 -0.00129 -0.00684 -0.00812 2.88323 R81 2.88704 -0.00068 0.00023 -0.00243 -0.00220 2.88483 R82 2.07002 0.00011 0.00081 0.00044 0.00124 2.07126 R83 2.27897 -0.00108 -0.00008 -0.00107 -0.00115 2.27782 R84 2.51490 -0.00133 -0.00038 -0.00221 -0.00260 2.51230 R85 2.74424 -0.00019 0.00001 -0.00068 -0.00067 2.74357 R86 2.06691 0.00010 -0.00016 0.00045 0.00029 2.06720 R87 2.86613 0.00057 0.00025 0.00150 0.00174 2.86787 R88 2.87453 -0.00033 -0.00018 -0.00076 -0.00094 2.87360 R89 2.06819 -0.00006 -0.00012 -0.00002 -0.00014 2.06805 R90 2.06701 -0.00002 -0.00004 -0.00005 -0.00009 2.06692 R91 2.06883 0.00005 0.00008 0.00001 0.00008 2.06892 R92 2.06936 -0.00001 -0.00006 0.00000 -0.00006 2.06930 R93 2.06562 0.00010 0.00028 -0.00005 0.00023 2.06585 R94 2.06884 -0.00017 -0.00005 -0.00051 -0.00056 2.06828 R95 2.06353 0.00053 0.00085 -0.00001 0.00083 2.06436 R96 2.06388 0.00101 0.00115 0.00184 0.00299 2.06687 R97 2.06774 -0.00002 -0.00002 0.00011 0.00009 2.06783 R98 2.06455 -0.00095 -0.00022 -0.00015 -0.00038 2.06417 R99 2.06279 -0.00040 -0.00043 -0.00075 -0.00118 2.06161 R100 2.06263 0.00087 -0.00016 0.00302 0.00286 2.06548 A1 1.90604 0.00026 -0.00091 -0.00015 -0.00104 1.90500 A2 1.85705 -0.00080 -0.00187 -0.00364 -0.00551 1.85154 A3 1.97954 0.00024 -0.00142 -0.00165 -0.00310 1.97644 A4 1.89565 0.00034 0.00085 -0.00199 -0.00116 1.89449 A5 1.88615 -0.00053 0.00103 0.00413 0.00517 1.89132 A6 1.93789 0.00052 0.00233 0.00309 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0.03021 0.00918 1.05603 D265 2.07546 0.00059 -0.02895 0.03704 0.00809 2.08355 D266 -1.06327 0.00027 -0.01742 0.03085 0.01341 -1.04986 D267 -0.98082 0.00019 -0.01219 0.01484 0.00265 -0.97818 D268 1.12163 -0.00061 -0.01587 0.00417 -0.01166 1.10998 D269 -3.08227 -0.00037 -0.01457 0.00811 -0.00646 -3.08873 D270 1.10006 0.00050 -0.00894 0.01569 0.00673 1.10679 D271 -3.08067 -0.00029 -0.01262 0.00502 -0.00757 -3.08824 D272 -1.00139 -0.00005 -0.01132 0.00896 -0.00238 -1.00376 D273 -3.09366 0.00045 -0.01256 0.01379 0.00120 -3.09246 D274 -0.99121 -0.00034 -0.01625 0.00312 -0.01310 -1.00431 D275 1.08808 -0.00010 -0.01494 0.00706 -0.00790 1.08017 D276 -3.11844 -0.00010 -0.02107 0.00362 -0.01747 -3.13590 D277 0.02599 -0.00041 -0.00971 -0.00249 -0.01218 0.01380 D278 0.62824 -0.00016 0.00098 -0.00470 -0.00372 0.62452 D279 2.68546 -0.00001 0.00231 -0.00420 -0.00190 2.68357 D280 -1.45883 0.00015 0.00244 -0.00435 -0.00190 -1.46074 D281 -3.10619 -0.00026 -0.00419 0.00126 -0.00293 -3.10912 D282 -1.01616 -0.00027 -0.00429 0.00132 -0.00297 -1.01913 D283 1.09014 -0.00029 -0.00427 0.00113 -0.00314 1.08700 D284 -1.08658 0.00008 -0.00238 0.00125 -0.00113 -1.08771 D285 1.00346 0.00007 -0.00248 0.00131 -0.00117 1.00228 D286 3.10975 0.00005 -0.00246 0.00112 -0.00134 3.10841 D287 1.07994 0.00019 -0.00189 0.00175 -0.00014 1.07980 D288 -3.11321 0.00018 -0.00198 0.00181 -0.00018 -3.11339 D289 -1.00691 0.00016 -0.00197 0.00162 -0.00035 -1.00726 D290 -1.03936 -0.00019 -0.00254 -0.00079 -0.00333 -1.04269 D291 1.07151 -0.00009 -0.00257 0.00083 -0.00174 1.06977 D292 -3.12235 -0.00019 -0.00322 -0.00021 -0.00342 -3.12577 D293 -3.09505 0.00005 -0.00158 -0.00063 -0.00221 -3.09725 D294 -0.98417 0.00015 -0.00161 0.00099 -0.00062 -0.98479 D295 1.10515 0.00004 -0.00225 -0.00005 -0.00230 1.10285 D296 1.01895 -0.00002 -0.00227 -0.00170 -0.00398 1.01497 D297 3.12982 0.00008 -0.00230 -0.00008 -0.00239 3.12744 D298 -1.06404 -0.00002 -0.00295 -0.00112 -0.00407 -1.06811 Item Value Threshold Converged? Maximum Force 0.003872 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.197182 0.001800 NO RMS Displacement 0.037550 0.001200 NO Predicted change in Energy=-4.983231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 11:27:53 2015, MaxMem= 5426380800 cpu: 7.5 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.58D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.590709 -0.496513 -1.041742 2 7 0 -1.390440 -2.682284 0.520856 3 8 0 -0.158057 1.105976 1.084990 4 8 0 -2.495151 -0.247977 1.514359 5 6 0 -0.509510 2.141976 0.332126 6 6 0 -0.306913 3.446237 0.842711 7 6 0 -0.634921 4.544831 0.060449 8 1 0 -0.481956 5.541989 0.471441 9 6 0 -1.166747 4.415351 -1.228410 10 6 0 -1.364694 3.129469 -1.713180 11 1 0 -1.784496 2.994373 -2.709536 12 6 0 -1.056418 1.993627 -0.956582 13 6 0 0.210105 3.602809 2.246097 14 1 0 1.117939 3.015427 2.410811 15 1 0 -0.525690 3.238458 2.973007 16 6 0 -1.019897 -1.749736 -1.733377 17 6 0 -0.807005 -2.953134 -0.813987 18 1 0 0.421977 4.652656 2.472069 19 6 0 -1.505033 5.634793 -2.050750 20 1 0 -2.178636 6.307823 -1.507855 21 1 0 -1.995123 5.358138 -2.989644 22 1 0 -0.606150 6.211070 -2.301921 23 6 0 -1.409096 0.648513 -1.548497 24 1 0 -1.291788 0.696252 -2.639570 25 1 0 -2.458123 0.411012 -1.351626 26 6 0 0.842561 -0.272125 -1.437529 27 1 0 1.491737 -0.569050 -0.616630 28 1 0 0.980075 0.799081 -1.589726 29 6 0 1.109107 -1.088376 -2.715921 30 1 0 1.918392 -1.800244 -2.537726 31 1 0 1.418119 -0.443361 -3.542254 32 6 0 -0.213938 -1.806856 -3.035686 33 1 0 -0.065240 -2.837496 -3.369778 34 1 0 -0.756876 -1.286690 -3.830363 35 1 0 -2.090521 -1.663330 -1.931619 36 1 0 -1.325090 -3.812965 -1.268850 37 6 0 0.645542 -3.351414 -0.505078 38 1 0 1.051812 -3.983432 -1.298802 39 1 0 1.293325 -2.479441 -0.418419 40 6 0 0.580777 -4.059751 0.859233 41 1 0 0.718793 -5.139859 0.761739 42 1 0 1.351787 -3.673656 1.526979 43 6 0 -0.816618 -3.744290 1.398240 44 1 0 -0.816939 -3.391193 2.428703 45 1 0 -1.462388 -4.630283 1.322391 46 6 0 -2.872775 -2.830369 0.584031 47 1 0 -3.151380 -3.761345 0.068929 48 1 0 -3.098505 -2.966108 1.647744 49 6 0 -3.712352 -1.687830 0.086720 50 6 0 -4.720699 -1.866914 -0.859339 51 1 0 -4.846781 -2.844563 -1.322934 52 6 0 -5.572992 -0.821472 -1.210892 53 6 0 -5.394561 0.410625 -0.571775 54 1 0 -6.056013 1.236537 -0.829342 55 6 0 -4.392727 0.631564 0.371107 56 6 0 -3.526704 -0.432985 0.684704 57 6 0 -6.679735 -1.018585 -2.218217 58 1 0 -6.436927 -1.817523 -2.926240 59 1 0 -6.863538 -0.103673 -2.791045 60 1 0 -7.622470 -1.290149 -1.727023 61 6 0 -4.182490 1.974134 1.016485 62 1 0 -4.169058 1.884919 2.108211 63 1 0 -4.974103 2.674146 0.732640 64 1 0 -3.218473 2.405216 0.723056 65 8 0 0.331356 -1.299302 2.168199 66 6 0 1.102411 -0.702562 3.150041 67 6 0 2.255112 0.162533 2.629956 68 8 0 2.847763 0.977639 3.297061 69 8 0 2.621215 -0.147475 1.381139 70 6 0 3.722148 0.569369 0.832899 71 6 0 4.293742 -0.309776 -0.275370 72 8 0 3.846127 -1.371734 -0.628644 73 8 0 5.373698 0.268703 -0.791606 74 6 0 6.071232 -0.403767 -1.872831 75 1 0 5.314972 -0.896722 -2.490663 76 6 0 6.768317 0.691088 -2.659287 77 1 0 7.290438 0.252719 -3.515358 78 1 0 6.045885 1.423387 -3.030980 79 1 0 7.502391 1.208715 -2.033317 80 6 0 7.027676 -1.434918 -1.294649 81 1 0 7.758891 -0.950026 -0.639446 82 1 0 6.487051 -2.195577 -0.725256 83 1 0 7.566147 -1.931551 -2.107859 84 13 0 -0.800064 -0.587232 1.027462 85 6 0 0.263508 0.077063 4.162945 86 1 0 0.879782 0.459805 4.979694 87 1 0 -0.234745 0.916330 3.669342 88 1 0 -0.496476 -0.594658 4.573543 89 6 0 3.305189 1.949317 0.330544 90 1 0 2.495755 1.872238 -0.398857 91 1 0 2.956226 2.551271 1.170821 92 1 0 4.160975 2.448554 -0.131033 93 1 0 1.629691 -1.505988 3.697553 94 1 0 4.498959 0.677097 1.598611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032090 0.0601326 0.0527691 Leave Link 202 at Sun May 3 11:27:53 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.0614455393 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1150059844 Hartrees. Nuclear repulsion after empirical dispersion term = 6756.9464395548 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5223 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 409 GePol: Fraction of low-weight points (<1% of avg) = 7.83% GePol: Cavity surface area = 668.164 Ang**2 GePol: Cavity volume = 858.944 Ang**3 Leave Link 301 at Sun May 3 11:27:54 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 784 786 787 789 789 NAtAll= 94 94. Leave Link 302 at Sun May 3 11:27:56 2015, MaxMem= 5426380800 cpu: 29.1 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 11:27:56 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25563985037 Leave Link 401 at Sun May 3 11:28:15 2015, MaxMem= 5426380800 cpu: 220.0 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.61328225654 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.61328225654 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 EMaxC= 1.00D-01 BMatC= 8.04D-03 BMatP= 8.04D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.349 Goal= None Shift= 0.000 GapD= 0.349 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.03D-04 MaxDP=2.14D-02 OVMax= 9.07D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 9.99D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62628325423 Delta-E= -0.013000997695 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62628325423 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 3.66D-04 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 8.04D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.174D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.173D+00 0.117D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=7.02D-03 DE=-1.30D-02 OVMax= 3.18D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.01D-05 CP: 9.99D-01 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62702501325 Delta-E= -0.000741759015 Rises=F Damp=F DIIS: error= 2.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62702501325 IErMin= 3 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 8.34D-05 BMatP= 3.37D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: -0.812D-01 0.450D+00 0.632D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.810D-01 0.448D+00 0.633D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=2.88D-03 DE=-7.42D-04 OVMax= 2.06D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 9.99D-01 1.17D+00 8.49D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62708494814 Delta-E= -0.000059934893 Rises=F Damp=F DIIS: error= 1.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62708494814 IErMin= 4 ErrMin= 1.58D-04 ErrMax= 1.58D-04 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 8.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 Coeff-Com: 0.273D-02-0.678D-01 0.320D+00 0.745D+00 Coeff-En: 0.000D+00 0.000D+00 0.484D-01 0.952D+00 Coeff: 0.273D-02-0.677D-01 0.319D+00 0.746D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=4.96D-04 DE=-5.99D-05 OVMax= 7.88D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.01D-06 CP: 9.99D-01 1.17D+00 9.52D-01 9.68D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62710381285 Delta-E= -0.000018864712 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62710381285 IErMin= 5 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 2.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.699D-02-0.625D-01 0.896D-01 0.309D+00 0.657D+00 Coeff: 0.699D-02-0.625D-01 0.896D-01 0.309D+00 0.657D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=3.47D-04 DE=-1.89D-05 OVMax= 2.27D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 9.99D-01 1.17D+00 9.86D-01 9.80D-01 8.69D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62710516241 Delta-E= -0.000001349561 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62710516241 IErMin= 6 ErrMin= 9.69D-06 ErrMax= 9.69D-06 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.167D-01-0.134D-01 0.102D-01 0.277D+00 0.741D+00 Coeff: 0.261D-02-0.167D-01-0.134D-01 0.102D-01 0.277D+00 0.741D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=5.95D-05 DE=-1.35D-06 OVMax= 9.60D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.25D-07 CP: 9.99D-01 1.17D+00 9.92D-01 9.99D-01 9.32D-01 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62710540602 Delta-E= -0.000000243603 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62710540602 IErMin= 7 ErrMin= 3.61D-06 ErrMax= 3.61D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-04 0.320D-02-0.168D-01-0.401D-01-0.323D-02 0.251D+00 Coeff-Com: 0.806D+00 Coeff: -0.894D-04 0.320D-02-0.168D-01-0.401D-01-0.323D-02 0.251D+00 Coeff: 0.806D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=4.89D-05 DE=-2.44D-07 OVMax= 3.86D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 9.99D-01 1.17D+00 9.92D-01 1.00D+00 9.77D-01 CP: 1.18D+00 9.75D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62710543596 Delta-E= -0.000000029948 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62710543596 IErMin= 8 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.315D-02-0.429D-02-0.151D-01-0.342D-01 0.460D-02 Coeff-Com: 0.301D+00 0.745D+00 Coeff: -0.331D-03 0.315D-02-0.429D-02-0.151D-01-0.342D-01 0.460D-02 Coeff: 0.301D+00 0.745D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=9.16D-06 DE=-2.99D-08 OVMax= 1.26D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.30D-08 CP: 9.99D-01 1.17D+00 9.91D-01 1.00D+00 9.77D-01 CP: 1.22D+00 1.05D+00 9.23D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62710543957 Delta-E= -0.000000003605 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62710543957 IErMin= 9 ErrMin= 5.17D-07 ErrMax= 5.17D-07 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.999D-04 0.751D-03 0.543D-04-0.137D-02-0.106D-01-0.200D-01 Coeff-Com: 0.254D-01 0.236D+00 0.770D+00 Coeff: -0.999D-04 0.751D-03 0.543D-04-0.137D-02-0.106D-01-0.200D-01 Coeff: 0.254D-01 0.236D+00 0.770D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.86D-08 MaxDP=4.93D-06 DE=-3.61D-09 OVMax= 5.13D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 9.99D-01 1.17D+00 9.91D-01 1.00D+00 9.76D-01 CP: 1.22D+00 1.07D+00 1.00D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62710543973 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62710543973 IErMin=10 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 7.58D-11 BMatP= 2.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-05-0.189D-03 0.801D-03 0.201D-02 0.617D-03-0.113D-01 Coeff-Com: -0.412D-01-0.128D-01 0.392D+00 0.670D+00 Coeff: 0.875D-05-0.189D-03 0.801D-03 0.201D-02 0.617D-03-0.113D-01 Coeff: -0.412D-01-0.128D-01 0.392D+00 0.670D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=1.04D-06 DE=-1.60D-10 OVMax= 2.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.23D-09 CP: 9.99D-01 1.17D+00 9.91D-01 1.00D+00 9.75D-01 CP: 1.22D+00 1.08D+00 1.03D+00 1.13D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62710544003 Delta-E= -0.000000000298 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62710544003 IErMin=11 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 6.96D-12 BMatP= 7.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04-0.172D-03 0.289D-03 0.908D-03 0.162D-02-0.152D-02 Coeff-Com: -0.186D-01-0.369D-01 0.392D-01 0.254D+00 0.761D+00 Coeff: 0.164D-04-0.172D-03 0.289D-03 0.908D-03 0.162D-02-0.152D-02 Coeff: -0.186D-01-0.369D-01 0.392D-01 0.254D+00 0.761D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.77D-09 MaxDP=9.13D-07 DE=-2.98D-10 OVMax= 1.59D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62710544 A.U. after 11 cycles Convg = 0.7768D-08 -V/T = 2.0049 KE= 2.230688498964D+03 PE=-1.875579013633D+04 EE= 7.526528092372D+03 Leave Link 502 at Sun May 3 11:37:35 2015, MaxMem= 5426380800 cpu: 6661.0 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 11:37:53 2015, MaxMem= 5426380800 cpu: 219.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 11:37:53 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 11:41:15 2015, MaxMem= 5426380800 cpu: 2420.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 7.50590208D-01-1.95135649D+00-3.50456446D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000328657 0.000004229 -0.000301750 2 7 0.000556593 0.000030519 0.000004841 3 8 0.000948091 0.001514469 -0.000108417 4 8 -0.000264327 0.000199131 0.000192943 5 6 -0.001084210 -0.000743830 0.000164475 6 6 0.000375640 -0.000293397 0.000154327 7 6 0.000409722 0.000007686 -0.000254784 8 1 -0.000127827 -0.000078510 0.000044652 9 6 0.000059108 0.000185893 -0.000002264 10 6 0.000086314 -0.000024008 0.000091074 11 1 0.000020462 0.000007603 0.000034880 12 6 -0.000068442 0.000049460 -0.000305360 13 6 -0.000364763 0.000130633 0.000131598 14 1 -0.000389870 -0.000530970 0.000138486 15 1 0.000297914 -0.000079070 -0.000162062 16 6 0.000160525 0.000078396 0.000121544 17 6 -0.000069573 0.000400030 -0.000015401 18 1 0.000057813 -0.000123754 0.000036298 19 6 -0.000060469 -0.000082648 0.000104952 20 1 -0.000012996 -0.000032377 -0.000060208 21 1 -0.000019579 0.000027479 -0.000012032 22 1 -0.000001268 0.000026023 0.000023215 23 6 -0.000160007 0.000014639 0.000200144 24 1 0.000023277 0.000104010 -0.000068585 25 1 0.000322781 -0.000217303 -0.000280352 26 6 -0.000417791 0.001243891 0.000101398 27 1 -0.000471839 0.000172319 -0.000163176 28 1 -0.000229541 -0.000280063 0.000002337 29 6 -0.000033601 0.000213917 -0.000071345 30 1 -0.000002956 0.000043753 0.000130144 31 1 -0.000025491 -0.000049956 -0.000140360 32 6 -0.000095444 -0.000530047 -0.000121213 33 1 0.000049230 -0.000020387 0.000057338 34 1 0.000056179 -0.000030653 0.000005608 35 1 0.000018448 -0.000226359 -0.000152927 36 1 -0.000063210 -0.000074703 -0.000043092 37 6 0.000008941 -0.000499090 0.000115381 38 1 -0.000046424 0.000006207 -0.000004321 39 1 0.000380409 -0.000644773 -0.000088792 40 6 -0.000073371 -0.000012280 0.000116169 41 1 0.000121122 -0.000033241 0.000016494 42 1 -0.000075313 0.000089578 0.000021081 43 6 -0.000218248 0.000358458 0.000044339 44 1 -0.000029882 0.000048841 -0.000030281 45 1 0.000048052 -0.000059030 -0.000033547 46 6 -0.000103285 -0.000009343 -0.000065398 47 1 -0.000024146 0.000050271 0.000005996 48 1 0.000026913 -0.000118569 -0.000010530 49 6 -0.000239251 0.000117479 -0.000222718 50 6 0.000088409 0.000011427 0.000170248 51 1 0.000012102 -0.000031975 0.000002789 52 6 -0.000037217 0.000037017 -0.000007510 53 6 0.000000168 -0.000024504 -0.000068980 54 1 0.000011065 0.000015575 -0.000001489 55 6 -0.000248327 0.000125910 0.000461014 56 6 -0.000105925 0.000101963 0.000282393 57 6 0.000017793 -0.000084329 0.000025186 58 1 0.000010136 0.000001006 0.000007852 59 1 0.000005831 -0.000003693 -0.000032946 60 1 -0.000003263 0.000034419 0.000015295 61 6 0.000203063 -0.000154214 -0.000226960 62 1 -0.000037418 0.000062874 -0.000019236 63 1 -0.000004688 -0.000012490 -0.000004819 64 1 -0.000019124 -0.000046453 0.000065538 65 8 -0.001837378 0.000980366 0.000449429 66 6 0.001362020 -0.001244130 0.000023575 67 6 -0.000080676 0.001011371 0.001765046 68 8 0.000446684 -0.000164106 -0.002273654 69 8 -0.000253602 0.000436642 0.001331414 70 6 0.000376717 -0.000996293 0.000305330 71 6 -0.000244196 -0.000702393 -0.001539510 72 8 0.000026096 0.000306629 0.000855391 73 8 0.000373806 -0.000140593 0.000356961 74 6 0.000082540 0.000341930 0.000341659 75 1 -0.000123796 -0.000026899 0.000036061 76 6 -0.000133922 -0.000034109 0.000118918 77 1 -0.000005110 0.000019540 -0.000016097 78 1 0.000076544 -0.000037375 0.000006895 79 1 0.000007459 -0.000012656 -0.000019927 80 6 -0.000051447 0.000182161 -0.000210667 81 1 -0.000000904 -0.000067738 0.000042899 82 1 0.000024361 -0.000031692 -0.000032433 83 1 0.000001302 -0.000079962 0.000073911 84 13 -0.000082525 -0.001100037 -0.000893137 85 6 -0.000190527 0.000317023 -0.000178642 86 1 -0.000289668 0.000005338 -0.000385180 87 1 -0.000009423 -0.000063247 -0.000018512 88 1 -0.000061384 0.000018751 -0.000070343 89 6 -0.000108741 0.000311792 0.000170383 90 1 0.000168697 -0.000055161 -0.000071632 91 1 0.000151646 0.000044401 -0.000096907 92 1 0.000336453 -0.000094543 -0.000224994 93 1 0.000282110 0.000297354 0.000305489 94 1 0.000281194 0.000214554 -0.000160897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273654 RMS 0.000378666 Leave Link 716 at Sun May 3 11:41:15 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002778501 RMS 0.000336284 Search for a local minimum. Step number 14 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .33628D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.70D-04 DEPred=-4.98D-04 R= 7.41D-01 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.0868D+00 5.9062D-01 Trust test= 7.41D-01 RLast= 1.97D-01 DXMaxT set to 6.46D-01 ITU= 1 1 -1 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00235 0.00337 0.00348 0.00443 0.00469 Eigenvalues --- 0.00480 0.00517 0.00539 0.00642 0.00649 Eigenvalues --- 0.00696 0.00711 0.00719 0.00765 0.00892 Eigenvalues --- 0.00970 0.01058 0.01110 0.01436 0.01483 Eigenvalues --- 0.01521 0.01536 0.01567 0.01586 0.01644 Eigenvalues --- 0.01783 0.01908 0.02031 0.02091 0.02108 Eigenvalues --- 0.02130 0.02143 0.02150 0.02166 0.02178 Eigenvalues --- 0.02187 0.02220 0.02298 0.02422 0.02534 Eigenvalues --- 0.02696 0.02772 0.02963 0.03161 0.03349 Eigenvalues --- 0.03538 0.03924 0.03986 0.04058 0.04096 Eigenvalues --- 0.04174 0.04181 0.04210 0.04278 0.04365 Eigenvalues --- 0.04549 0.04698 0.04858 0.04917 0.05024 Eigenvalues --- 0.05054 0.05076 0.05151 0.05185 0.05289 Eigenvalues --- 0.05464 0.05478 0.05554 0.05605 0.05614 Eigenvalues --- 0.05642 0.05667 0.05684 0.05688 0.05710 Eigenvalues --- 0.05754 0.05816 0.05827 0.05837 0.05848 Eigenvalues --- 0.05920 0.06063 0.06391 0.06409 0.06932 Eigenvalues --- 0.07019 0.07061 0.07066 0.07081 0.07087 Eigenvalues --- 0.07109 0.07112 0.07121 0.07155 0.07156 Eigenvalues --- 0.07240 0.07263 0.07327 0.07433 0.07643 Eigenvalues --- 0.07722 0.07824 0.08167 0.08332 0.08480 Eigenvalues --- 0.08856 0.09196 0.09380 0.09664 0.09809 Eigenvalues --- 0.10034 0.10133 0.10730 0.11102 0.11363 Eigenvalues --- 0.11716 0.12190 0.12883 0.13529 0.14751 Eigenvalues --- 0.15167 0.15892 0.15963 0.15979 0.15989 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16010 Eigenvalues --- 0.16025 0.16053 0.16114 0.16207 0.16776 Eigenvalues --- 0.16900 0.18604 0.18901 0.19156 0.19371 Eigenvalues --- 0.20106 0.20471 0.20683 0.22434 0.23448 Eigenvalues --- 0.23474 0.23503 0.23552 0.23922 0.24073 Eigenvalues --- 0.24404 0.24904 0.24953 0.24977 0.24987 Eigenvalues --- 0.25000 0.25023 0.25037 0.25171 0.25422 Eigenvalues --- 0.25552 0.25754 0.26576 0.27066 0.27186 Eigenvalues --- 0.27366 0.28156 0.28495 0.28923 0.28950 Eigenvalues --- 0.29055 0.29533 0.29967 0.30201 0.30438 Eigenvalues --- 0.30479 0.30598 0.30636 0.30783 0.31418 Eigenvalues --- 0.31489 0.31496 0.31541 0.31935 0.31941 Eigenvalues --- 0.32030 0.32156 0.32620 0.33459 0.33608 Eigenvalues --- 0.33691 0.33713 0.33787 0.33806 0.34002 Eigenvalues --- 0.34027 0.34104 0.34123 0.34155 0.34157 Eigenvalues --- 0.34174 0.34207 0.34221 0.34223 0.34253 Eigenvalues --- 0.34253 0.34260 0.34271 0.34277 0.34304 Eigenvalues --- 0.34313 0.34320 0.34327 0.34374 0.34393 Eigenvalues --- 0.34404 0.34407 0.34432 0.34442 0.34459 Eigenvalues --- 0.34475 0.34480 0.34491 0.34533 0.34583 Eigenvalues --- 0.34600 0.34701 0.34774 0.34787 0.34829 Eigenvalues --- 0.34856 0.34887 0.34919 0.34929 0.34961 Eigenvalues --- 0.35041 0.35550 0.37632 0.38191 0.39545 Eigenvalues --- 0.40243 0.41124 0.41933 0.42348 0.44083 Eigenvalues --- 0.44150 0.45009 0.45482 0.46296 0.46520 Eigenvalues --- 0.46661 0.46758 0.47418 0.54124 0.55943 Eigenvalues --- 0.58755 0.59298 0.63585 0.80628 1.00948 Eigenvalues --- 1.03152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.04296506D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66139 0.21040 0.00004 -0.01483 0.14299 Iteration 1 RMS(Cart)= 0.01947770 RMS(Int)= 0.00007331 Iteration 2 RMS(Cart)= 0.00051717 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82394 0.00056 0.00034 0.00078 0.00113 2.82507 R2 2.82679 0.00025 -0.00023 0.00053 0.00031 2.82710 R3 2.84167 0.00094 0.00008 0.00148 0.00156 2.84323 R4 3.93393 -0.00037 -0.00189 0.00151 -0.00037 3.93356 R5 2.80009 -0.00011 -0.00040 0.00038 -0.00002 2.80006 R6 2.82002 -0.00012 -0.00008 -0.00029 -0.00038 2.81964 R7 2.81768 -0.00031 -0.00013 -0.00072 -0.00086 2.81682 R8 4.22320 0.00012 0.00008 0.00026 0.00034 4.22355 R9 2.50958 -0.00177 -0.00026 -0.00130 -0.00157 2.50802 R10 3.42371 -0.00042 -0.00158 0.00051 -0.00106 3.42265 R11 2.52592 -0.00001 0.00019 0.00010 0.00030 2.52622 R12 3.39388 -0.00043 -0.00051 0.00036 -0.00014 3.39374 R13 2.67437 -0.00102 -0.00081 -0.00002 -0.00083 2.67355 R14 2.66034 -0.00030 -0.00073 0.00088 0.00015 2.66049 R15 2.62286 0.00003 -0.00008 0.00007 -0.00001 2.62285 R16 2.84171 0.00023 0.00033 -0.00006 0.00027 2.84198 R17 2.05853 -0.00003 -0.00002 -0.00004 -0.00005 2.05848 R18 2.64613 0.00034 0.00036 0.00004 0.00040 2.64652 R19 2.62371 0.00026 0.00015 0.00007 0.00022 2.62393 R20 2.85200 -0.00004 -0.00005 -0.00004 -0.00010 2.85190 R21 2.05903 0.00005 -0.00001 0.00012 0.00011 2.05914 R22 2.64400 0.00005 0.00019 -0.00020 0.00000 2.64400 R23 2.85597 0.00030 0.00047 0.00016 0.00063 2.85660 R24 2.06691 0.00067 0.00111 -0.00057 0.00053 2.06744 R25 2.07228 0.00033 0.00003 0.00053 0.00056 2.07285 R26 2.06848 -0.00013 -0.00023 0.00011 -0.00012 2.06836 R27 2.88996 0.00035 -0.00031 0.00152 0.00121 2.89117 R28 2.89618 -0.00003 0.00016 0.00000 0.00016 2.89634 R29 2.06405 -0.00006 -0.00013 0.00003 -0.00011 2.06394 R30 2.08266 -0.00004 0.00000 -0.00002 -0.00003 2.08264 R31 2.90548 0.00042 0.00008 0.00055 0.00064 2.90612 R32 2.07134 0.00002 0.00007 -0.00005 0.00003 2.07136 R33 2.06858 -0.00001 -0.00002 0.00002 -0.00001 2.06857 R34 2.07283 0.00002 -0.00008 0.00015 0.00007 2.07289 R35 2.07567 -0.00002 0.00001 -0.00001 0.00000 2.07567 R36 2.06631 0.00039 0.00040 0.00002 0.00041 2.06673 R37 2.05578 0.00023 0.00096 -0.00090 0.00005 2.05584 R38 2.06106 -0.00017 -0.00040 -0.00004 -0.00044 2.06062 R39 2.91018 0.00001 0.00003 -0.00033 -0.00029 2.90988 R40 2.06444 0.00000 0.00004 0.00009 0.00013 2.06457 R41 2.06522 -0.00011 -0.00008 -0.00008 -0.00016 2.06506 R42 2.90853 0.00024 0.00061 -0.00007 0.00054 2.90907 R43 2.06659 0.00006 -0.00001 0.00010 0.00009 2.06669 R44 2.06739 0.00000 -0.00018 0.00023 0.00005 2.06744 R45 2.06534 0.00000 -0.00001 -0.00001 -0.00002 2.06532 R46 2.05926 -0.00063 -0.00003 -0.00107 -0.00110 2.05816 R47 2.90753 -0.00030 0.00024 -0.00122 -0.00098 2.90655 R48 2.06594 0.00005 -0.00006 0.00022 0.00015 2.06609 R49 2.06094 0.00005 -0.00001 0.00014 0.00013 2.06107 R50 2.89243 -0.00014 0.00005 -0.00019 -0.00014 2.89229 R51 2.05844 0.00004 -0.00013 0.00036 0.00022 2.05866 R52 2.07677 0.00006 0.00015 -0.00009 0.00005 2.07682 R53 2.07841 -0.00004 -0.00005 0.00004 -0.00001 2.07841 R54 2.07084 0.00007 0.00000 0.00013 0.00013 2.07096 R55 2.83938 -0.00015 -0.00018 -0.00018 -0.00038 2.83899 R56 2.63470 0.00012 0.00009 -0.00007 0.00002 2.63472 R57 2.65013 -0.00032 -0.00007 -0.00025 -0.00033 2.64980 R58 2.05851 0.00003 0.00001 0.00002 0.00004 2.05855 R59 2.63408 -0.00007 0.00012 -0.00026 -0.00014 2.63394 R60 2.64452 0.00000 -0.00004 0.00010 0.00005 2.64457 R61 2.85245 0.00001 0.00008 -0.00011 -0.00003 2.85242 R62 2.05797 0.00002 0.00001 0.00002 0.00003 2.05800 R63 2.63311 0.00000 0.00009 -0.00004 0.00005 2.63316 R64 2.66016 -0.00005 -0.00046 0.00074 0.00028 2.66043 R65 2.84290 -0.00002 0.00004 -0.00008 -0.00004 2.84285 R66 2.06884 0.00001 -0.00003 0.00006 0.00003 2.06887 R67 2.06921 -0.00001 -0.00001 -0.00002 -0.00002 2.06919 R68 2.07334 -0.00002 -0.00001 -0.00003 -0.00004 2.07330 R69 2.07010 -0.00001 -0.00004 0.00002 -0.00002 2.07007 R70 2.06771 -0.00001 0.00000 -0.00001 -0.00001 2.06770 R71 2.07118 0.00002 0.00001 -0.00011 -0.00009 2.07109 R72 2.61482 -0.00199 -0.00122 -0.00134 -0.00256 2.61226 R73 3.32099 -0.00121 -0.00104 -0.00274 -0.00378 3.31722 R74 2.89541 -0.00079 -0.00047 0.00033 -0.00014 2.89528 R75 2.88921 0.00048 0.00058 0.00015 0.00073 2.88994 R76 2.09008 -0.00041 -0.00089 0.00067 -0.00023 2.08985 R77 2.28388 0.00118 0.00007 0.00032 0.00039 2.28427 R78 2.52806 0.00107 0.00130 -0.00041 0.00089 2.52894 R79 2.69011 -0.00146 -0.00123 -0.00057 -0.00180 2.68831 R80 2.88323 0.00011 0.00196 -0.00306 -0.00110 2.88213 R81 2.88483 0.00025 0.00069 -0.00146 -0.00076 2.88407 R82 2.07126 -0.00019 0.00007 -0.00014 -0.00007 2.07119 R83 2.27782 0.00028 0.00035 -0.00035 0.00001 2.27782 R84 2.51230 0.00003 0.00060 -0.00098 -0.00038 2.51192 R85 2.74357 0.00030 0.00019 0.00015 0.00034 2.74391 R86 2.06720 -0.00008 -0.00017 0.00008 -0.00009 2.06711 R87 2.86787 0.00000 -0.00043 0.00070 0.00027 2.86815 R88 2.87360 0.00002 0.00023 -0.00033 -0.00010 2.87350 R89 2.06805 -0.00001 -0.00001 -0.00002 -0.00003 2.06802 R90 2.06692 0.00000 0.00001 -0.00002 -0.00001 2.06691 R91 2.06892 0.00000 0.00000 0.00000 0.00001 2.06892 R92 2.06930 -0.00003 -0.00002 -0.00004 -0.00006 2.06924 R93 2.06585 0.00005 0.00006 0.00006 0.00012 2.06597 R94 2.06828 0.00008 0.00015 -0.00008 0.00006 2.06835 R95 2.06436 0.00048 0.00011 0.00083 0.00093 2.06529 R96 2.06687 -0.00006 -0.00031 0.00065 0.00035 2.06722 R97 2.06783 -0.00005 -0.00006 0.00004 -0.00002 2.06781 R98 2.06417 0.00007 -0.00006 -0.00025 -0.00032 2.06386 R99 2.06161 0.00012 0.00000 -0.00028 -0.00028 2.06133 R100 2.06548 -0.00040 -0.00101 0.00080 -0.00021 2.06528 A1 1.90500 0.00031 0.00000 0.00182 0.00181 1.90681 A2 1.85154 0.00018 0.00104 0.00068 0.00173 1.85326 A3 1.97644 -0.00035 0.00042 -0.00095 -0.00053 1.97591 A4 1.89449 -0.00033 0.00074 -0.00344 -0.00270 1.89178 A5 1.89132 -0.00009 -0.00125 -0.00012 -0.00136 1.88996 A6 1.94332 0.00028 -0.00087 0.00190 0.00102 1.94434 A7 1.82158 -0.00003 0.00062 0.00053 0.00116 1.82274 A8 1.99485 -0.00007 -0.00060 0.00093 0.00033 1.99518 A9 1.84581 0.00003 0.00030 -0.00055 -0.00025 1.84556 A10 1.86156 -0.00001 0.00056 -0.00134 -0.00079 1.86077 A11 2.01783 0.00009 -0.00101 0.00068 -0.00034 2.01750 A12 1.92424 -0.00001 0.00007 -0.00011 -0.00003 1.92421 A13 2.23609 0.00049 -0.00234 0.00260 0.00027 2.23636 A14 2.13409 -0.00027 -0.00266 0.00040 -0.00218 2.13191 A15 2.06750 -0.00086 -0.00122 0.00029 -0.00095 2.06656 A16 2.14071 0.00026 0.00038 -0.00007 0.00032 2.14103 A17 2.07487 0.00060 0.00085 -0.00014 0.00071 2.07557 A18 2.08551 -0.00010 -0.00022 -0.00006 -0.00027 2.08525 A19 2.07359 -0.00074 -0.00113 -0.00003 -0.00115 2.07244 A20 2.12330 0.00085 0.00148 -0.00007 0.00142 2.12472 A21 2.06999 -0.00001 -0.00016 0.00012 -0.00004 2.06995 A22 2.13569 -0.00012 -0.00022 0.00011 -0.00011 2.13559 A23 2.07744 0.00012 0.00039 -0.00022 0.00017 2.07761 A24 2.05010 -0.00001 0.00011 0.00010 0.00021 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0.00075 -1.45999 D281 -3.10912 -0.00010 -0.00117 -0.00072 -0.00189 -3.11101 D282 -1.01913 -0.00012 -0.00120 -0.00089 -0.00209 -1.02122 D283 1.08700 -0.00013 -0.00113 -0.00101 -0.00214 1.08486 D284 -1.08771 0.00005 -0.00088 0.00006 -0.00081 -1.08852 D285 1.00228 0.00003 -0.00090 -0.00011 -0.00101 1.00127 D286 3.10841 0.00003 -0.00084 -0.00022 -0.00106 3.10735 D287 1.07980 0.00006 -0.00095 0.00014 -0.00081 1.07899 D288 -3.11339 0.00005 -0.00098 -0.00003 -0.00101 -3.11440 D289 -1.00726 0.00004 -0.00092 -0.00014 -0.00106 -1.00833 D290 -1.04269 -0.00006 -0.00022 -0.00373 -0.00394 -1.04664 D291 1.06977 -0.00006 -0.00073 -0.00303 -0.00376 1.06601 D292 -3.12577 -0.00009 -0.00053 -0.00378 -0.00431 -3.13008 D293 -3.09725 0.00000 -0.00018 -0.00338 -0.00356 -3.10081 D294 -0.98479 0.00000 -0.00070 -0.00268 -0.00337 -0.98816 D295 1.10285 -0.00003 -0.00050 -0.00343 -0.00392 1.09893 D296 1.01497 0.00004 0.00006 -0.00391 -0.00385 1.01113 D297 3.12744 0.00003 -0.00045 -0.00321 -0.00366 3.12378 D298 -1.06811 0.00000 -0.00025 -0.00396 -0.00421 -1.07232 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.112939 0.001800 NO RMS Displacement 0.019328 0.001200 NO Predicted change in Energy=-1.321339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 11:41:16 2015, MaxMem= 5426380800 cpu: 7.5 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.22D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.584580 -0.494118 -1.039018 2 7 0 -1.395391 -2.686661 0.511374 3 8 0 -0.157438 1.096575 1.095234 4 8 0 -2.495610 -0.253966 1.511804 5 6 0 -0.506178 2.135566 0.346704 6 6 0 -0.305586 3.436393 0.865561 7 6 0 -0.637910 4.539280 0.091214 8 1 0 -0.484451 5.534086 0.507612 9 6 0 -1.171231 4.416796 -1.197938 10 6 0 -1.368232 3.133581 -1.690431 11 1 0 -1.789418 3.003992 -2.686998 12 6 0 -1.056122 1.993696 -0.941526 13 6 0 0.214047 3.582918 2.269221 14 1 0 1.122395 2.994211 2.428147 15 1 0 -0.520625 3.212301 2.994546 16 6 0 -1.006154 -1.746877 -1.737438 17 6 0 -0.804411 -2.954982 -0.820644 18 1 0 0.425672 4.630995 2.503189 19 6 0 -1.511525 5.640724 -2.012653 20 1 0 -2.184026 6.310253 -1.464065 21 1 0 -2.003715 5.369576 -2.952052 22 1 0 -0.613540 6.218986 -2.262625 23 6 0 -1.406270 0.650877 -1.540953 24 1 0 -1.288380 0.705087 -2.631658 25 1 0 -2.454767 0.409223 -1.345103 26 6 0 0.848689 -0.257552 -1.430835 27 1 0 1.499338 -0.548628 -0.608971 28 1 0 0.979120 0.814475 -1.581815 29 6 0 1.125388 -1.070271 -2.709133 30 1 0 1.941438 -1.774370 -2.530493 31 1 0 1.430012 -0.421042 -3.533679 32 6 0 -0.189768 -1.801702 -3.033433 33 1 0 -0.030808 -2.832154 -3.363516 34 1 0 -0.731949 -1.288790 -3.833364 35 1 0 -2.075177 -1.660452 -1.943836 36 1 0 -1.325045 -3.809794 -1.281979 37 6 0 0.642891 -3.367558 -0.504272 38 1 0 1.049791 -3.998384 -1.298609 39 1 0 1.297508 -2.502623 -0.406462 40 6 0 0.563799 -4.081806 0.855611 41 1 0 0.690040 -5.163018 0.753585 42 1 0 1.336270 -3.707411 1.528425 43 6 0 -0.832359 -3.753292 1.389795 44 1 0 -0.833354 -3.400831 2.420600 45 1 0 -1.485339 -4.633805 1.311499 46 6 0 -2.878204 -2.829066 0.564928 47 1 0 -3.157335 -3.756021 0.042912 48 1 0 -3.110940 -2.969897 1.626535 49 6 0 -3.709451 -1.680386 0.068379 50 6 0 -4.711825 -1.850537 -0.885657 51 1 0 -4.838205 -2.825293 -1.355270 52 6 0 -5.558327 -0.800320 -1.236676 53 6 0 -5.380830 0.426974 -0.588065 54 1 0 -6.039268 1.255970 -0.843503 55 6 0 -4.384487 0.638964 0.362698 56 6 0 -3.522861 -0.429836 0.674601 57 6 0 -6.659582 -0.988479 -2.251677 58 1 0 -6.414454 -1.783389 -2.963445 59 1 0 -6.837996 -0.069439 -2.819556 60 1 0 -7.605789 -1.261099 -1.767842 61 6 0 -4.178787 1.975298 1.022274 62 1 0 -4.172239 1.876510 2.113226 63 1 0 -4.968557 2.677880 0.739670 64 1 0 -3.212996 2.408875 0.738702 65 8 0 0.331794 -1.315532 2.161228 66 6 0 1.110631 -0.738346 3.146701 67 6 0 2.247560 0.147971 2.627846 68 8 0 2.821096 0.974772 3.297633 69 8 0 2.619902 -0.157214 1.379181 70 6 0 3.714765 0.567905 0.832140 71 6 0 4.291521 -0.305319 -0.277335 72 8 0 3.851490 -1.369841 -0.632424 73 8 0 5.361481 0.285261 -0.800129 74 6 0 6.059267 -0.378408 -1.886859 75 1 0 5.304809 -0.879180 -2.500508 76 6 0 6.740480 0.724182 -2.676689 77 1 0 7.263228 0.291926 -3.535458 78 1 0 6.007796 1.448129 -3.044638 79 1 0 7.471735 1.249933 -2.054195 80 6 0 7.029407 -1.399810 -1.314360 81 1 0 7.761874 -0.907956 -0.665831 82 1 0 6.499870 -2.164121 -0.739346 83 1 0 7.565284 -1.893312 -2.131228 84 13 0 -0.799926 -0.595525 1.028880 85 6 0 0.282711 0.014298 4.189199 86 1 0 0.910862 0.385634 5.002819 87 1 0 -0.231158 0.859954 3.722854 88 1 0 -0.464774 -0.671076 4.600153 89 6 0 3.282810 1.943575 0.331951 90 1 0 2.473829 1.858041 -0.396758 91 1 0 2.925461 2.536765 1.174738 92 1 0 4.131359 2.456308 -0.127932 93 1 0 1.650874 -1.550805 3.667344 94 1 0 4.489665 0.683934 1.598525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1031033 0.0602671 0.0529053 Leave Link 202 at Sun May 3 11:41:17 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6759.9176682162 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151693019 Hartrees. Nuclear repulsion after empirical dispersion term = 6759.8024989142 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5234 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.27D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 422 GePol: Fraction of low-weight points (<1% of avg) = 8.06% GePol: Cavity surface area = 667.971 Ang**2 GePol: Cavity volume = 858.702 Ang**3 Leave Link 301 at Sun May 3 11:41:17 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 784 786 787 788 788 NAtAll= 94 94. Leave Link 302 at Sun May 3 11:41:19 2015, MaxMem= 5426380800 cpu: 29.6 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 11:41:19 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25566339431 Leave Link 401 at Sun May 3 11:41:38 2015, MaxMem= 5426380800 cpu: 220.2 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62538439887 DIIS: error= 5.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62538439887 IErMin= 1 ErrMin= 5.56D-04 ErrMax= 5.56D-04 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=9.19D-05 MaxDP=1.11D-02 OVMax= 4.38D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.50D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62711653744 Delta-E= -0.001732138573 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62711653744 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.170D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.170D+00 0.117D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=1.60D-03 DE=-1.73D-03 OVMax= 1.95D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-05 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62721485605 Delta-E= -0.000098318607 Rises=F Damp=F DIIS: error= 5.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62721485605 IErMin= 3 ErrMin= 5.94D-05 ErrMax= 5.94D-05 EMaxC= 1.00D-01 BMatC= 9.02D-06 BMatP= 4.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-01 0.404D+00 0.670D+00 Coeff: -0.740D-01 0.404D+00 0.670D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=1.05D-03 DE=-9.83D-05 OVMax= 6.94D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 1.00D+00 1.17D+00 9.39D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62722203259 Delta-E= -0.000007176543 Rises=F Damp=F DIIS: error= 3.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62722203259 IErMin= 4 ErrMin= 3.94D-05 ErrMax= 3.94D-05 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 9.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.561D-01 0.309D+00 0.746D+00 Coeff: 0.113D-02-0.561D-01 0.309D+00 0.746D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=2.06D-04 DE=-7.18D-06 OVMax= 3.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 1.18D+00 1.03D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62722408001 Delta-E= -0.000002047416 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62722408001 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-02-0.563D-01 0.719D-01 0.301D+00 0.678D+00 Coeff: 0.633D-02-0.563D-01 0.719D-01 0.301D+00 0.678D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=8.92D-05 DE=-2.05D-06 OVMax= 1.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 1.00D+00 1.18D+00 1.07D+00 1.03D+00 9.76D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62722427604 Delta-E= -0.000000196034 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62722427604 IErMin= 6 ErrMin= 6.25D-06 ErrMax= 6.25D-06 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-02-0.154D-01-0.190D-01 0.687D-02 0.282D+00 0.743D+00 Coeff: 0.248D-02-0.154D-01-0.190D-01 0.687D-02 0.282D+00 0.743D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=8.70D-05 DE=-1.96D-07 OVMax= 8.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-07 CP: 1.00D+00 1.18D+00 1.07D+00 1.07D+00 1.08D+00 CP: 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62722431802 Delta-E= -0.000000041979 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62722431802 IErMin= 7 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.379D-02-0.203D-01-0.505D-01-0.305D-02 0.305D+00 Coeff-Com: 0.765D+00 Coeff: -0.101D-03 0.379D-02-0.203D-01-0.505D-01-0.305D-02 0.305D+00 Coeff: 0.765D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=1.73D-05 DE=-4.20D-08 OVMax= 4.61D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.53D-08 CP: 1.00D+00 1.18D+00 1.07D+00 1.08D+00 1.14D+00 CP: 1.25D+00 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62722432618 Delta-E= -0.000000008158 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62722432618 IErMin= 8 ErrMin= 6.91D-07 ErrMax= 6.91D-07 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-03 0.438D-02-0.461D-02-0.213D-01-0.522D-01-0.951D-02 Coeff-Com: 0.306D+00 0.778D+00 Coeff: -0.485D-03 0.438D-02-0.461D-02-0.213D-01-0.522D-01-0.951D-02 Coeff: 0.306D+00 0.778D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=9.30D-08 MaxDP=9.45D-06 DE=-8.16D-09 OVMax= 2.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.00D-08 CP: 1.00D+00 1.18D+00 1.07D+00 1.08D+00 1.15D+00 CP: 1.30D+00 1.18D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62722432761 Delta-E= -0.000000001428 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62722432761 IErMin= 9 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 6.84D-11 BMatP= 7.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.635D-03 0.133D-02 0.116D-02-0.120D-01-0.402D-01 Coeff-Com: -0.265D-01 0.183D+00 0.893D+00 Coeff: -0.111D-03 0.635D-03 0.133D-02 0.116D-02-0.120D-01-0.402D-01 Coeff: -0.265D-01 0.183D+00 0.893D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=1.73D-06 DE=-1.43D-09 OVMax= 8.33D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.18D+00 1.07D+00 1.08D+00 1.15D+00 CP: 1.31D+00 1.22D+00 1.31D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62722432784 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62722432784 IErMin=10 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 6.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-04-0.463D-03 0.129D-02 0.396D-02 0.366D-02-0.148D-01 Coeff-Com: -0.608D-01-0.536D-01 0.378D+00 0.743D+00 Coeff: 0.339D-04-0.463D-03 0.129D-02 0.396D-02 0.366D-02-0.148D-01 Coeff: -0.608D-01-0.536D-01 0.378D+00 0.743D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.16D-06 DE=-2.33D-10 OVMax= 3.00D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.08D-09 CP: 1.00D+00 1.18D+00 1.07D+00 1.08D+00 1.15D+00 CP: 1.31D+00 1.24D+00 1.35D+00 1.25D+00 9.93D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62722432786 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.71D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62722432786 IErMin=11 ErrMin= 7.71D-08 ErrMax= 7.71D-08 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-04-0.303D-03 0.367D-03 0.155D-02 0.347D-02-0.421D-03 Coeff-Com: -0.234D-01-0.523D-01 0.335D-01 0.334D+00 0.703D+00 Coeff: 0.314D-04-0.303D-03 0.367D-03 0.155D-02 0.347D-02-0.421D-03 Coeff: -0.234D-01-0.523D-01 0.335D-01 0.334D+00 0.703D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=4.99D-07 DE=-2.36D-11 OVMax= 9.22D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62722433 A.U. after 11 cycles Convg = 0.4835D-08 -V/T = 2.0049 KE= 2.230692075398D+03 PE=-1.876151813068D+04 EE= 7.529396332035D+03 Leave Link 502 at Sun May 3 11:50:26 2015, MaxMem= 5426380800 cpu: 6274.2 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 11:50:44 2015, MaxMem= 5426380800 cpu: 221.9 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 11:50:44 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 11:54:08 2015, MaxMem= 5426380800 cpu: 2436.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 7.64760579D-01-1.95414953D+00-3.49408876D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000178355 -0.000079670 0.000023182 2 7 0.000161395 0.000103914 -0.000130719 3 8 0.000445956 0.000659921 -0.000247278 4 8 0.000000943 0.000270676 0.000123181 5 6 -0.000159508 -0.000369383 -0.000112987 6 6 0.000157091 -0.000093761 0.000081168 7 6 0.000140029 0.000049974 -0.000057505 8 1 -0.000039647 -0.000036427 -0.000004002 9 6 0.000071538 0.000075677 -0.000082888 10 6 -0.000070210 -0.000031701 0.000107116 11 1 0.000013086 -0.000012672 -0.000002582 12 6 -0.000040593 0.000028182 -0.000244368 13 6 -0.000248464 -0.000013286 0.000074784 14 1 -0.000206082 -0.000338445 0.000037582 15 1 0.000184743 -0.000060344 -0.000072538 16 6 -0.000090456 -0.000066794 -0.000136361 17 6 -0.000155816 0.000190707 -0.000043667 18 1 0.000037155 -0.000050777 0.000051263 19 6 -0.000011028 -0.000023141 0.000030177 20 1 -0.000015046 0.000006150 -0.000041495 21 1 -0.000006781 0.000009275 -0.000012221 22 1 0.000000375 -0.000019307 0.000019081 23 6 0.000089885 -0.000050753 0.000119708 24 1 0.000034225 0.000015366 0.000033735 25 1 0.000054812 -0.000030545 -0.000098276 26 6 -0.000109042 0.000335287 0.000331671 27 1 0.000060948 -0.000447070 -0.000063693 28 1 0.000082876 -0.000137041 0.000105617 29 6 0.000039213 -0.000198160 -0.000093409 30 1 0.000031914 -0.000057632 -0.000054547 31 1 0.000012375 -0.000011724 -0.000022848 32 6 0.000042950 0.000017249 -0.000044283 33 1 -0.000024531 -0.000016446 -0.000031087 34 1 0.000037923 -0.000006801 0.000030310 35 1 -0.000002037 -0.000064028 -0.000028477 36 1 0.000004385 0.000014409 0.000051045 37 6 0.000084886 0.000147088 0.000191797 38 1 0.000003434 0.000069349 0.000008247 39 1 -0.000156747 0.000343992 -0.000019213 40 6 -0.000062134 -0.000055021 -0.000019675 41 1 0.000075390 0.000015461 -0.000009979 42 1 -0.000050929 0.000021117 0.000000601 43 6 -0.000008587 0.000051429 -0.000014812 44 1 -0.000046598 0.000064968 0.000020703 45 1 -0.000002711 -0.000079086 -0.000097473 46 6 0.000002598 0.000049958 0.000011680 47 1 0.000026133 0.000031051 -0.000011204 48 1 0.000048550 -0.000006534 0.000009458 49 6 -0.000123859 0.000049253 -0.000130618 50 6 0.000076384 -0.000016550 0.000156692 51 1 0.000012477 -0.000012439 -0.000003653 52 6 -0.000007613 0.000019678 -0.000025764 53 6 0.000001221 -0.000034597 -0.000058899 54 1 -0.000022896 0.000015825 -0.000000438 55 6 -0.000064131 -0.000081191 0.000089773 56 6 0.000063010 0.000050492 0.000054922 57 6 0.000009645 -0.000037518 0.000063769 58 1 -0.000001140 0.000008693 -0.000005428 59 1 0.000006744 0.000001207 -0.000023810 60 1 -0.000010150 0.000023555 -0.000012497 61 6 -0.000008164 -0.000004975 -0.000022859 62 1 0.000019082 -0.000004770 0.000023430 63 1 -0.000004203 -0.000012383 -0.000000044 64 1 -0.000045761 -0.000007759 0.000002025 65 8 -0.000943329 0.000188464 0.000629913 66 6 0.000897395 -0.000380735 -0.000043228 67 6 -0.000086571 0.001026996 0.000749421 68 8 -0.000053310 -0.000228282 -0.000763856 69 8 -0.000257294 -0.000484879 0.000322094 70 6 0.000298198 -0.000594901 -0.000184133 71 6 -0.000119351 -0.000090821 -0.000707659 72 8 -0.000008857 -0.000061471 0.000539095 73 8 -0.000004435 -0.000043264 0.000297893 74 6 -0.000054641 0.000216106 0.000123708 75 1 -0.000076241 0.000009488 0.000001639 76 6 0.000014853 -0.000090896 0.000003025 77 1 0.000019580 -0.000021637 -0.000017946 78 1 0.000016459 0.000000431 0.000000292 79 1 0.000018226 0.000004903 -0.000013289 80 6 -0.000041564 0.000068315 -0.000017855 81 1 0.000008058 0.000000991 0.000023249 82 1 0.000004420 -0.000020789 0.000019890 83 1 -0.000029635 -0.000121375 0.000044696 84 13 0.000025392 -0.000710316 -0.000606529 85 6 -0.000217639 -0.000027799 -0.000216654 86 1 -0.000022356 0.000033889 -0.000125258 87 1 -0.000110582 0.000161616 0.000332584 88 1 0.000030051 0.000020129 0.000004653 89 6 -0.000161632 0.000641708 0.000105607 90 1 -0.000020553 0.000055035 -0.000130327 91 1 0.000064873 0.000233095 -0.000090069 92 1 0.000259901 -0.000213493 -0.000160436 93 1 0.000227066 0.000226709 0.000155769 94 1 0.000163364 0.000031609 -0.000047419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026996 RMS 0.000197150 Leave Link 716 at Sun May 3 11:54:08 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001606377 RMS 0.000182676 Search for a local minimum. Step number 15 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18268D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.19D-04 DEPred=-1.32D-04 R= 9.00D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.0868D+00 3.5389D-01 Trust test= 9.00D-01 RLast= 1.18D-01 DXMaxT set to 6.46D-01 ITU= 1 1 1 -1 0 1 1 1 1 -1 1 0 -1 0 0 DSYEVD returned Info= 553 IAlg= 4 N= 276 NDim= 276 NE2= 19648641 trying DSYEV. Eigenvalues --- 0.00236 0.00329 0.00357 0.00443 0.00474 Eigenvalues --- 0.00497 0.00516 0.00539 0.00642 0.00647 Eigenvalues --- 0.00695 0.00711 0.00724 0.00772 0.00900 Eigenvalues --- 0.00970 0.01057 0.01251 0.01441 0.01481 Eigenvalues --- 0.01533 0.01537 0.01571 0.01583 0.01643 Eigenvalues --- 0.01783 0.01933 0.02045 0.02091 0.02108 Eigenvalues --- 0.02130 0.02141 0.02150 0.02165 0.02179 Eigenvalues --- 0.02184 0.02216 0.02271 0.02417 0.02536 Eigenvalues --- 0.02680 0.02770 0.02927 0.03132 0.03324 Eigenvalues --- 0.03545 0.03939 0.03977 0.04055 0.04107 Eigenvalues --- 0.04159 0.04183 0.04229 0.04253 0.04307 Eigenvalues --- 0.04533 0.04685 0.04822 0.04927 0.05040 Eigenvalues --- 0.05063 0.05085 0.05138 0.05244 0.05269 Eigenvalues --- 0.05427 0.05527 0.05569 0.05606 0.05612 Eigenvalues --- 0.05664 0.05668 0.05686 0.05688 0.05733 Eigenvalues --- 0.05781 0.05823 0.05834 0.05838 0.05861 Eigenvalues --- 0.05944 0.06060 0.06390 0.06446 0.06952 Eigenvalues --- 0.07018 0.07052 0.07078 0.07081 0.07083 Eigenvalues --- 0.07111 0.07119 0.07133 0.07162 0.07174 Eigenvalues --- 0.07253 0.07263 0.07435 0.07455 0.07646 Eigenvalues --- 0.07692 0.07776 0.08174 0.08375 0.08553 Eigenvalues --- 0.08877 0.09209 0.09386 0.09649 0.09814 Eigenvalues --- 0.10025 0.10199 0.10764 0.11147 0.11368 Eigenvalues --- 0.11675 0.12190 0.13514 0.14247 0.15067 Eigenvalues --- 0.15469 0.15929 0.15977 0.15980 0.15985 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16009 0.16020 Eigenvalues --- 0.16052 0.16091 0.16172 0.16461 0.16771 Eigenvalues --- 0.16979 0.18629 0.18921 0.19357 0.19624 Eigenvalues --- 0.19990 0.20666 0.20836 0.22240 0.23465 Eigenvalues --- 0.23474 0.23504 0.23553 0.24042 0.24380 Eigenvalues --- 0.24425 0.24914 0.24963 0.24973 0.24986 Eigenvalues --- 0.25000 0.25026 0.25061 0.25232 0.25488 Eigenvalues --- 0.25713 0.25928 0.26570 0.27084 0.27308 Eigenvalues --- 0.27455 0.28322 0.28514 0.28805 0.29044 Eigenvalues --- 0.29261 0.29855 0.30171 0.30333 0.30445 Eigenvalues --- 0.30500 0.30587 0.30694 0.30888 0.31418 Eigenvalues --- 0.31442 0.31492 0.31560 0.31936 0.31947 Eigenvalues --- 0.32030 0.32170 0.32523 0.33460 0.33561 Eigenvalues --- 0.33692 0.33731 0.33787 0.33806 0.34001 Eigenvalues --- 0.34027 0.34104 0.34117 0.34155 0.34157 Eigenvalues --- 0.34173 0.34199 0.34209 0.34222 0.34253 Eigenvalues --- 0.34259 0.34271 0.34272 0.34278 0.34304 Eigenvalues --- 0.34313 0.34317 0.34326 0.34374 0.34394 Eigenvalues --- 0.34405 0.34407 0.34438 0.34449 0.34466 Eigenvalues --- 0.34476 0.34479 0.34491 0.34561 0.34575 Eigenvalues --- 0.34679 0.34708 0.34773 0.34789 0.34833 Eigenvalues --- 0.34856 0.34887 0.34901 0.34922 0.34929 Eigenvalues --- 0.35455 0.35515 0.37645 0.38084 0.39525 Eigenvalues --- 0.40240 0.41114 0.41912 0.42281 0.44070 Eigenvalues --- 0.44147 0.45009 0.45480 0.46336 0.46508 Eigenvalues --- 0.46663 0.46754 0.47408 0.54051 0.55989 Eigenvalues --- 0.58960 0.59000 0.62170 0.80243 1.00503 Eigenvalues --- 1.03192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.54896103D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82406 0.11923 0.00085 0.00535 0.05051 Iteration 1 RMS(Cart)= 0.01951974 RMS(Int)= 0.00004722 Iteration 2 RMS(Cart)= 0.00019973 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82507 -0.00015 -0.00019 0.00035 0.00017 2.82525 R2 2.82710 0.00022 0.00000 0.00062 0.00063 2.82773 R3 2.84323 0.00003 -0.00013 0.00100 0.00087 2.84410 R4 3.93356 -0.00019 0.00000 -0.00001 -0.00001 3.93355 R5 2.80006 -0.00010 -0.00010 0.00015 0.00004 2.80011 R6 2.81964 -0.00004 0.00004 -0.00025 -0.00021 2.81943 R7 2.81682 0.00004 0.00007 -0.00024 -0.00016 2.81666 R8 4.22355 -0.00044 -0.00005 -0.00431 -0.00436 4.21919 R9 2.50802 -0.00102 0.00013 -0.00187 -0.00174 2.50627 R10 3.42265 -0.00047 -0.00023 -0.00087 -0.00110 3.42154 R11 2.52622 -0.00003 0.00001 -0.00012 -0.00011 2.52611 R12 3.39374 -0.00007 0.00004 -0.00012 -0.00008 3.39366 R13 2.67355 -0.00060 -0.00014 -0.00066 -0.00080 2.67274 R14 2.66049 -0.00009 -0.00024 0.00027 0.00003 2.66052 R15 2.62285 0.00002 -0.00001 0.00007 0.00006 2.62291 R16 2.84198 0.00016 0.00005 0.00024 0.00028 2.84226 R17 2.05848 -0.00001 0.00000 -0.00003 -0.00003 2.05845 R18 2.64652 0.00016 0.00004 0.00019 0.00023 2.64676 R19 2.62393 0.00021 0.00002 0.00031 0.00033 2.62426 R20 2.85190 -0.00002 0.00000 -0.00005 -0.00006 2.85184 R21 2.05914 0.00000 -0.00002 0.00008 0.00006 2.05920 R22 2.64400 0.00002 0.00005 -0.00007 -0.00002 2.64399 R23 2.85660 0.00038 0.00003 0.00071 0.00075 2.85734 R24 2.06744 0.00039 0.00018 0.00026 0.00044 2.06788 R25 2.07285 0.00019 -0.00005 0.00070 0.00064 2.07349 R26 2.06836 -0.00008 -0.00005 -0.00005 -0.00009 2.06826 R27 2.89117 -0.00051 -0.00038 0.00002 -0.00036 2.89082 R28 2.89634 -0.00015 -0.00003 -0.00053 -0.00056 2.89578 R29 2.06394 -0.00003 -0.00001 -0.00011 -0.00013 2.06382 R30 2.08264 0.00003 0.00000 0.00005 0.00006 2.08270 R31 2.90612 -0.00030 -0.00011 -0.00017 -0.00027 2.90585 R32 2.07136 0.00002 0.00001 0.00002 0.00004 2.07140 R33 2.06857 0.00000 -0.00001 0.00001 0.00000 2.06858 R34 2.07289 -0.00001 -0.00003 0.00007 0.00004 2.07294 R35 2.07567 0.00004 0.00001 0.00002 0.00003 2.07570 R36 2.06673 0.00008 0.00000 0.00018 0.00019 2.06691 R37 2.05584 0.00029 0.00022 0.00005 0.00027 2.05611 R38 2.06062 -0.00018 -0.00006 -0.00027 -0.00033 2.06029 R39 2.90988 -0.00013 0.00002 -0.00035 -0.00034 2.90954 R40 2.06457 0.00002 -0.00001 0.00012 0.00011 2.06468 R41 2.06506 -0.00003 0.00001 -0.00012 -0.00012 2.06494 R42 2.90907 -0.00011 0.00003 -0.00032 -0.00029 2.90879 R43 2.06669 -0.00001 -0.00002 0.00006 0.00004 2.06673 R44 2.06744 0.00002 -0.00005 0.00018 0.00013 2.06757 R45 2.06532 -0.00002 0.00000 -0.00004 -0.00004 2.06528 R46 2.05816 0.00032 0.00022 -0.00028 -0.00006 2.05810 R47 2.90655 0.00019 0.00022 -0.00037 -0.00015 2.90640 R48 2.06609 -0.00001 -0.00003 0.00009 0.00006 2.06614 R49 2.06107 0.00004 -0.00003 0.00025 0.00022 2.06129 R50 2.89229 0.00019 0.00006 0.00016 0.00022 2.89250 R51 2.05866 -0.00001 -0.00008 0.00019 0.00010 2.05877 R52 2.07682 0.00002 0.00004 -0.00003 0.00001 2.07683 R53 2.07841 -0.00001 -0.00001 0.00000 -0.00002 2.07839 R54 2.07096 0.00001 -0.00002 0.00009 0.00007 2.07103 R55 2.83899 -0.00003 0.00003 -0.00019 -0.00016 2.83883 R56 2.63472 0.00011 0.00001 0.00015 0.00016 2.63489 R57 2.64980 -0.00008 0.00004 -0.00043 -0.00039 2.64940 R58 2.05855 0.00001 0.00000 0.00003 0.00003 2.05858 R59 2.63394 0.00001 0.00005 -0.00011 -0.00006 2.63388 R60 2.64457 0.00004 -0.00002 0.00018 0.00016 2.64473 R61 2.85242 0.00001 0.00003 -0.00003 -0.00001 2.85241 R62 2.05800 0.00000 0.00000 0.00002 0.00002 2.05802 R63 2.63316 -0.00002 0.00002 -0.00008 -0.00006 2.63310 R64 2.66043 -0.00018 -0.00012 0.00005 -0.00007 2.66037 R65 2.84285 -0.00001 0.00002 -0.00006 -0.00004 2.84281 R66 2.06887 -0.00001 -0.00002 0.00002 0.00000 2.06887 R67 2.06919 -0.00001 0.00000 -0.00002 -0.00002 2.06917 R68 2.07330 -0.00001 0.00000 -0.00003 -0.00003 2.07327 R69 2.07007 -0.00002 -0.00001 -0.00003 -0.00004 2.07003 R70 2.06770 -0.00001 0.00000 -0.00003 -0.00003 2.06767 R71 2.07109 0.00004 -0.00002 0.00009 0.00008 2.07116 R72 2.61226 -0.00066 0.00011 -0.00191 -0.00180 2.61046 R73 3.31722 -0.00061 0.00051 -0.00224 -0.00174 3.31548 R74 2.89528 0.00022 -0.00012 0.00079 0.00067 2.89594 R75 2.88994 -0.00004 0.00015 0.00024 0.00039 2.89033 R76 2.08985 -0.00030 -0.00021 -0.00008 -0.00029 2.08957 R77 2.28427 0.00049 -0.00002 0.00036 0.00034 2.28461 R78 2.52894 0.00005 0.00033 -0.00028 0.00005 2.52900 R79 2.68831 -0.00036 -0.00006 -0.00146 -0.00152 2.68680 R80 2.88213 0.00037 0.00065 -0.00162 -0.00097 2.88116 R81 2.88407 0.00075 0.00033 0.00118 0.00151 2.88558 R82 2.07119 -0.00011 0.00001 0.00001 0.00002 2.07121 R83 2.27782 0.00031 0.00009 0.00007 0.00015 2.27798 R84 2.51192 0.00026 0.00021 -0.00029 -0.00008 2.51185 R85 2.74391 0.00018 0.00000 0.00033 0.00033 2.74423 R86 2.06711 -0.00006 -0.00003 -0.00010 -0.00013 2.06698 R87 2.86815 -0.00013 -0.00015 0.00008 -0.00006 2.86808 R88 2.87350 0.00010 0.00007 0.00008 0.00015 2.87365 R89 2.06802 -0.00002 0.00000 -0.00006 -0.00006 2.06796 R90 2.06691 0.00001 0.00000 0.00001 0.00001 2.06692 R91 2.06892 -0.00001 0.00000 -0.00003 -0.00002 2.06890 R92 2.06924 -0.00002 0.00000 -0.00009 -0.00008 2.06916 R93 2.06597 0.00001 0.00000 0.00008 0.00008 2.06605 R94 2.06835 0.00008 0.00003 0.00011 0.00014 2.06849 R95 2.06529 0.00010 -0.00010 0.00055 0.00045 2.06574 R96 2.06722 0.00014 -0.00010 0.00064 0.00054 2.06776 R97 2.06781 0.00001 -0.00002 0.00013 0.00011 2.06792 R98 2.06386 -0.00006 0.00001 -0.00021 -0.00019 2.06366 R99 2.06133 0.00016 0.00002 0.00001 0.00003 2.06135 R100 2.06528 -0.00036 -0.00023 -0.00017 -0.00040 2.06487 A1 1.90681 0.00009 -0.00039 0.00205 0.00167 1.90847 A2 1.85326 -0.00018 -0.00035 0.00011 -0.00024 1.85302 A3 1.97591 0.00008 0.00000 -0.00201 -0.00201 1.97390 A4 1.89178 0.00025 0.00087 -0.00090 -0.00002 1.89176 A5 1.88996 -0.00022 0.00012 -0.00112 -0.00100 1.88896 A6 1.94434 0.00000 -0.00022 0.00196 0.00173 1.94607 A7 1.82274 0.00007 -0.00008 0.00075 0.00067 1.82341 A8 1.99518 -0.00016 -0.00025 0.00080 0.00054 1.99572 A9 1.84556 0.00002 0.00011 -0.00107 -0.00096 1.84460 A10 1.86077 0.00020 0.00028 0.00068 0.00096 1.86173 A11 2.01750 -0.00027 -0.00017 -0.00182 -0.00199 2.01550 A12 1.92421 0.00012 0.00008 0.00064 0.00071 1.92492 A13 2.23636 0.00007 -0.00044 0.00240 0.00196 2.23833 A14 2.13191 -0.00011 0.00008 0.00046 0.00054 2.13244 A15 2.06656 -0.00062 -0.00026 -0.00059 -0.00085 2.06571 A16 2.14103 0.00020 0.00009 -0.00013 -0.00005 2.14098 A17 2.07557 0.00042 0.00016 0.00074 0.00090 2.07647 A18 2.08525 -0.00006 -0.00003 -0.00025 -0.00028 2.08497 A19 2.07244 -0.00054 -0.00016 -0.00097 -0.00112 2.07131 A20 2.12472 0.00060 0.00022 0.00119 0.00141 2.12613 A21 2.06995 0.00002 -0.00005 0.00005 0.00000 2.06996 A22 2.13559 -0.00011 -0.00005 -0.00016 -0.00021 2.13538 A23 2.07761 0.00009 0.00010 0.00012 0.00022 2.07783 A24 2.05031 0.00004 0.00000 0.00027 0.00028 2.05059 A25 2.10816 -0.00002 0.00000 -0.00014 -0.00014 2.10802 A26 2.12471 -0.00002 0.00000 -0.00014 -0.00014 2.12457 A27 2.08190 0.00006 0.00003 0.00007 0.00010 2.08200 A28 2.13106 -0.00008 -0.00001 -0.00017 -0.00018 2.13088 A29 2.07016 0.00002 -0.00002 0.00010 0.00008 2.07025 A30 2.08841 -0.00021 -0.00007 -0.00041 -0.00048 2.08793 A31 2.14461 -0.00008 0.00006 -0.00038 -0.00033 2.14428 A32 2.04855 0.00029 0.00000 0.00085 0.00085 2.04940 A33 1.94984 0.00007 0.00008 0.00057 0.00064 1.95048 A34 1.93139 -0.00012 -0.00009 -0.00074 -0.00083 1.93056 A35 1.93865 -0.00001 -0.00012 0.00037 0.00025 1.93889 A36 1.85274 0.00000 0.00013 -0.00080 -0.00067 1.85207 A37 1.90042 0.00002 -0.00019 0.00121 0.00102 1.90144 A38 1.88776 0.00004 0.00021 -0.00067 -0.00046 1.88730 A39 1.92258 -0.00013 -0.00030 -0.00012 -0.00042 1.92216 A40 1.84919 0.00020 -0.00002 0.00038 0.00036 1.84954 A41 1.87338 -0.00001 0.00020 0.00042 0.00062 1.87400 A42 1.99129 -0.00017 -0.00027 -0.00163 -0.00190 1.98939 A43 1.88051 0.00010 0.00032 -0.00009 0.00023 1.88075 A44 1.94378 0.00001 0.00007 0.00116 0.00123 1.94501 A45 1.92101 0.00008 -0.00001 0.00049 0.00049 1.92150 A46 1.90535 -0.00009 0.00012 0.00027 0.00039 1.90574 A47 1.81214 0.00015 0.00018 -0.00030 -0.00012 1.81202 A48 1.87479 0.00006 0.00003 0.00024 0.00027 1.87507 A49 2.04791 -0.00035 -0.00052 -0.00028 -0.00080 2.04711 A50 1.89929 0.00015 0.00024 -0.00041 -0.00017 1.89912 A51 1.94285 -0.00001 0.00013 -0.00043 -0.00031 1.94255 A52 1.94312 0.00002 -0.00006 0.00034 0.00029 1.94341 A53 1.94546 -0.00002 -0.00014 0.00024 0.00011 1.94557 A54 1.88067 0.00001 -0.00001 0.00015 0.00014 1.88082 A55 1.86953 0.00001 0.00004 -0.00009 -0.00005 1.86948 A56 1.87874 -0.00001 0.00004 -0.00023 -0.00019 1.87855 A57 2.00381 -0.00017 0.00030 -0.00071 -0.00041 2.00340 A58 1.88808 0.00003 0.00014 0.00005 0.00019 1.88827 A59 1.87273 0.00006 -0.00018 -0.00010 -0.00029 1.87245 A60 1.90187 0.00012 0.00025 -0.00041 -0.00016 1.90171 A61 1.92553 -0.00003 -0.00044 0.00068 0.00024 1.92577 A62 1.86672 -0.00001 -0.00010 0.00058 0.00048 1.86720 A63 1.90808 -0.00012 -0.00052 0.00016 -0.00037 1.90772 A64 1.88029 0.00003 0.00012 0.00043 0.00055 1.88084 A65 1.88008 0.00006 -0.00005 0.00026 0.00021 1.88029 A66 1.87140 0.00012 0.00042 -0.00009 0.00033 1.87173 A67 1.95893 -0.00012 -0.00025 -0.00023 -0.00048 1.95844 A68 1.96324 0.00002 0.00027 -0.00048 -0.00021 1.96303 A69 1.91626 -0.00004 -0.00005 0.00005 0.00000 1.91626 A70 1.94218 0.00000 0.00001 -0.00035 -0.00034 1.94184 A71 1.84641 0.00004 -0.00004 0.00005 0.00001 1.84642 A72 1.87344 0.00003 0.00007 0.00017 0.00023 1.87367 A73 1.94589 -0.00005 0.00005 -0.00017 -0.00013 1.94577 A74 1.94065 0.00002 -0.00004 0.00024 0.00021 1.94086 A75 1.83375 -0.00012 -0.00023 -0.00038 -0.00060 1.83314 A76 1.94587 0.00003 -0.00025 0.00010 -0.00016 1.94571 A77 1.91508 0.00004 0.00035 -0.00009 0.00026 1.91534 A78 1.96827 -0.00006 -0.00026 0.00017 -0.00009 1.96818 A79 1.93334 0.00014 0.00026 0.00038 0.00064 1.93398 A80 1.86825 -0.00002 0.00014 -0.00017 -0.00003 1.86822 A81 1.93447 0.00003 -0.00023 0.00062 0.00039 1.93487 A82 1.95096 -0.00010 -0.00008 -0.00054 -0.00061 1.95035 A83 1.83183 -0.00010 -0.00006 0.00010 0.00004 1.83187 A84 1.87536 -0.00002 -0.00012 0.00031 0.00019 1.87555 A85 1.97546 0.00009 -0.00009 0.00085 0.00076 1.97622 A86 1.89683 0.00011 0.00058 -0.00140 -0.00082 1.89601 A87 1.95065 0.00002 -0.00003 0.00027 0.00024 1.95089 A88 1.92792 -0.00005 -0.00003 -0.00028 -0.00031 1.92761 A89 1.82949 0.00005 0.00005 0.00004 0.00009 1.82958 A90 1.89152 0.00003 0.00015 0.00015 0.00030 1.89182 A91 1.92854 -0.00006 -0.00009 -0.00019 -0.00028 1.92826 A92 1.93595 0.00001 -0.00005 0.00000 -0.00005 1.93589 A93 1.86730 -0.00016 -0.00017 0.00021 0.00004 1.86734 A94 1.90226 0.00000 -0.00003 -0.00069 -0.00071 1.90155 A95 1.88241 0.00012 0.00017 0.00056 0.00073 1.88313 A96 1.98289 0.00005 -0.00007 -0.00034 -0.00042 1.98247 A97 1.92320 0.00003 0.00013 0.00028 0.00041 1.92361 A98 1.90295 -0.00004 -0.00002 0.00002 0.00000 1.90296 A99 1.89223 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-2.31200 0.00004 0.00099 -0.00289 -0.00191 -2.31390 D176 -0.22567 0.00006 0.00094 -0.00302 -0.00208 -0.22775 D177 -0.24802 0.00001 0.00121 -0.00439 -0.00318 -0.25120 D178 1.85945 0.00002 0.00135 -0.00421 -0.00285 1.85660 D179 -2.33741 0.00004 0.00130 -0.00433 -0.00303 -2.34044 D180 -2.32996 -0.00010 0.00101 -0.00435 -0.00334 -2.33330 D181 -0.22249 -0.00008 0.00116 -0.00417 -0.00301 -0.22550 D182 1.86384 -0.00006 0.00111 -0.00429 -0.00318 1.86065 D183 -0.19050 -0.00002 -0.00099 0.00371 0.00272 -0.18779 D184 -2.29057 0.00005 -0.00080 0.00463 0.00384 -2.28674 D185 1.85146 0.00004 -0.00082 0.00464 0.00382 1.85528 D186 -2.29462 -0.00005 -0.00094 0.00346 0.00253 -2.29209 D187 1.88849 0.00003 -0.00074 0.00439 0.00365 1.89214 D188 -0.25266 0.00002 -0.00076 0.00439 0.00363 -0.24902 D189 1.89044 -0.00005 -0.00103 0.00340 0.00237 1.89281 D190 -0.20963 0.00003 -0.00083 0.00432 0.00349 -0.20614 D191 -2.35078 0.00002 -0.00085 0.00433 0.00348 -2.34731 D192 2.22291 -0.00006 -0.00018 -0.00047 -0.00064 2.22227 D193 -1.00693 -0.00002 -0.00015 0.00086 0.00071 -1.00622 D194 0.03914 0.00000 -0.00008 0.00015 0.00006 0.03921 D195 3.09249 0.00003 -0.00006 0.00148 0.00141 3.09390 D196 -1.99787 0.00000 -0.00004 -0.00011 -0.00015 -1.99803 D197 1.05547 0.00003 -0.00002 0.00122 0.00120 1.05667 D198 -0.10091 0.00004 0.00000 0.00145 0.00145 -0.09947 D199 3.03031 0.00004 -0.00007 0.00143 0.00135 3.03166 D200 3.13090 0.00001 -0.00002 0.00009 0.00007 3.13097 D201 -0.02106 0.00001 -0.00009 0.00006 -0.00002 -0.02109 D202 0.17387 -0.00004 -0.00004 -0.00210 -0.00214 0.17174 D203 -3.00731 -0.00005 0.00020 -0.00189 -0.00169 -3.00900 D204 -3.05411 -0.00001 -0.00001 -0.00083 -0.00084 -3.05494 D205 0.04790 -0.00002 0.00023 -0.00062 -0.00039 0.04751 D206 -0.01382 0.00001 -0.00007 0.00035 0.00029 -0.01354 D207 -3.12285 0.00000 -0.00003 0.00041 0.00037 -3.12248 D208 3.11735 0.00001 -0.00014 0.00033 0.00019 3.11754 D209 0.00832 0.00000 -0.00011 0.00038 0.00028 0.00859 D210 -3.13207 -0.00002 -0.00002 -0.00001 -0.00003 -3.13210 D211 0.02281 -0.00001 0.00009 -0.00024 -0.00015 0.02266 D212 -0.02292 -0.00001 -0.00005 -0.00007 -0.00012 -0.02304 D213 3.13196 0.00000 0.00006 -0.00030 -0.00024 3.13171 D214 -0.47471 0.00000 0.00004 0.00015 0.00020 -0.47452 D215 -2.57858 -0.00001 -0.00001 0.00012 0.00011 -2.57847 D216 1.61718 0.00002 0.00011 0.00020 0.00031 1.61749 D217 2.70043 0.00000 0.00008 0.00022 0.00029 2.70072 D218 0.59656 -0.00002 0.00002 0.00019 0.00021 0.59677 D219 -1.49086 0.00001 0.00015 0.00026 0.00041 -1.49045 D220 0.00341 -0.00001 0.00004 -0.00030 -0.00025 0.00315 D221 3.10900 -0.00001 0.00027 0.00028 0.00055 3.10956 D222 -3.12495 0.00000 0.00015 -0.00052 -0.00037 -3.12532 D223 -0.01935 0.00000 0.00038 0.00005 0.00044 -0.01892 D224 3.06267 0.00002 0.00004 0.00092 0.00096 3.06363 D225 -0.03884 0.00003 -0.00020 0.00072 0.00052 -0.03831 D226 -0.04388 0.00001 -0.00019 0.00035 0.00016 -0.04372 D227 3.13780 0.00002 -0.00043 0.00015 -0.00028 3.13752 D228 2.22298 -0.00001 0.00038 -0.00300 -0.00262 2.22036 D229 0.11318 0.00000 0.00055 -0.00345 -0.00291 0.11027 D230 -1.99178 -0.00002 0.00040 -0.00320 -0.00279 -1.99457 D231 -0.95507 -0.00001 0.00062 -0.00241 -0.00180 -0.95687 D232 -3.06488 0.00000 0.00078 -0.00286 -0.00208 -3.06696 D233 1.11335 -0.00001 0.00064 -0.00260 -0.00197 1.11138 D234 -1.19951 0.00018 -0.00111 -0.01261 -0.01372 -1.21323 D235 1.02502 -0.00056 -0.00067 -0.01733 -0.01801 1.00701 D236 3.09761 -0.00030 -0.00061 -0.01542 -0.01602 3.08159 D237 1.97931 0.00022 -0.00140 0.00715 0.00575 1.98506 D238 -2.97728 0.00024 -0.00178 0.01055 0.00877 -2.96851 D239 0.36846 0.00020 -0.00175 0.00948 0.00773 0.37618 D240 -1.45729 0.00035 -0.00195 0.01155 0.00960 -1.44769 D241 2.81908 -0.00023 -0.00038 0.01117 0.01079 2.82987 D242 -0.40990 -0.00040 -0.00051 -0.00073 -0.00123 -0.41113 D243 0.57363 0.00012 -0.00079 0.01346 0.01267 0.58630 D244 -2.65534 -0.00005 -0.00092 0.00156 0.00065 -2.65470 D245 -1.42863 0.00003 -0.00079 0.01266 0.01187 -1.41676 D246 1.62558 -0.00014 -0.00092 0.00076 -0.00015 1.62542 D247 3.05417 0.00002 -0.00152 0.00333 0.00181 3.05598 D248 -1.11806 -0.00006 -0.00146 0.00178 0.00032 -1.11774 D249 0.96027 -0.00012 -0.00204 0.00289 0.00085 0.96111 D250 -0.96486 0.00012 -0.00043 -0.00105 -0.00149 -0.96635 D251 1.14609 0.00004 -0.00037 -0.00260 -0.00297 1.14312 D252 -3.05877 -0.00003 -0.00095 -0.00150 -0.00245 -3.06122 D253 0.98219 0.00004 -0.00112 0.00130 0.00017 0.98236 D254 3.09314 -0.00004 -0.00106 -0.00026 -0.00131 3.09183 D255 -1.11172 -0.00010 -0.00164 0.00085 -0.00079 -1.11251 D256 -3.08907 -0.00016 -0.00070 0.00087 0.00018 -3.08889 D257 -0.03355 -0.00040 -0.00087 -0.01097 -0.01185 -0.04540 D258 2.74239 -0.00003 0.00386 0.00000 0.00386 2.74625 D259 -1.39290 0.00006 0.00438 -0.00115 0.00322 -1.38967 D260 0.72243 -0.00010 0.00493 -0.00348 0.00145 0.72388 D261 0.04651 0.00005 -0.00170 0.01510 0.01340 0.05991 D262 -3.09466 -0.00007 -0.00403 0.02025 0.01623 -3.07843 D263 -2.08977 0.00006 -0.00313 0.01773 0.01460 -2.07517 D264 1.05225 -0.00005 -0.00546 0.02288 0.01743 1.06968 D265 2.08584 0.00007 -0.00258 0.01728 0.01470 2.10054 D266 -1.05533 -0.00004 -0.00490 0.02243 0.01753 -1.03780 D267 -0.97832 -0.00017 -0.00154 0.00278 0.00124 -0.97708 D268 1.10637 -0.00016 -0.00038 -0.00113 -0.00151 1.10487 D269 -3.09146 -0.00017 -0.00077 0.00021 -0.00056 -3.09202 D270 1.10424 0.00010 -0.00101 0.00266 0.00166 1.10590 D271 -3.09425 0.00010 0.00015 -0.00124 -0.00109 -3.09534 D272 -1.00890 0.00009 -0.00024 0.00010 -0.00014 -1.00904 D273 -3.09078 0.00006 -0.00192 0.00465 0.00274 -3.08804 D274 -1.00608 0.00007 -0.00075 0.00075 -0.00001 -1.00609 D275 1.07927 0.00006 -0.00115 0.00209 0.00094 1.08021 D276 -3.13255 0.00003 0.00013 -0.00236 -0.00222 -3.13477 D277 0.00946 -0.00008 -0.00215 0.00274 0.00058 0.01004 D278 0.62447 -0.00001 0.00037 -0.00108 -0.00072 0.62375 D279 2.68439 0.00000 0.00031 -0.00070 -0.00040 2.68399 D280 -1.45999 -0.00001 0.00031 -0.00070 -0.00038 -1.46037 D281 -3.11101 -0.00002 -0.00009 -0.00090 -0.00100 -3.11201 D282 -1.02122 -0.00002 -0.00008 -0.00106 -0.00114 -1.02236 D283 1.08486 -0.00002 -0.00006 -0.00114 -0.00121 1.08365 D284 -1.08852 0.00001 -0.00010 -0.00029 -0.00038 -1.08891 D285 1.00127 0.00001 -0.00008 -0.00044 -0.00053 1.00075 D286 3.10735 0.00001 -0.00007 -0.00053 -0.00059 3.10675 D287 1.07899 0.00000 -0.00010 -0.00051 -0.00061 1.07838 D288 -3.11440 -0.00001 -0.00009 -0.00066 -0.00075 -3.11515 D289 -1.00833 -0.00001 -0.00008 -0.00075 -0.00082 -1.00915 D290 -1.04664 0.00000 0.00064 -0.00230 -0.00167 -1.04830 D291 1.06601 -0.00002 0.00047 -0.00215 -0.00167 1.06434 D292 -3.13008 -0.00002 0.00060 -0.00264 -0.00204 -3.13212 D293 -3.10081 0.00000 0.00062 -0.00231 -0.00169 -3.10250 D294 -0.98816 -0.00002 0.00046 -0.00215 -0.00170 -0.98986 D295 1.09893 -0.00003 0.00058 -0.00265 -0.00207 1.09686 D296 1.01113 0.00002 0.00070 -0.00228 -0.00158 1.00955 D297 3.12378 0.00001 0.00054 -0.00212 -0.00158 3.12219 D298 -1.07232 0.00000 0.00066 -0.00262 -0.00195 -1.07427 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.113218 0.001800 NO RMS Displacement 0.019570 0.001200 NO Predicted change in Energy=-4.603261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 11:54:09 2015, MaxMem= 5426380800 cpu: 8.0 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.23D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.594812 -0.497192 -1.040284 2 7 0 -1.399571 -2.682534 0.525373 3 8 0 -0.159589 1.100689 1.087261 4 8 0 -2.497423 -0.244554 1.512847 5 6 0 -0.505553 2.137215 0.335665 6 6 0 -0.296423 3.438549 0.848688 7 6 0 -0.629009 4.539978 0.072328 8 1 0 -0.468243 5.535654 0.483818 9 6 0 -1.169629 4.414676 -1.213641 10 6 0 -1.373322 3.130366 -1.701023 11 1 0 -1.799679 2.998827 -2.695167 12 6 0 -1.061667 1.992049 -0.949563 13 6 0 0.232852 3.585977 2.248806 14 1 0 1.131873 2.982810 2.408144 15 1 0 -0.504860 3.232112 2.979903 16 6 0 -1.020708 -1.753441 -1.729953 17 6 0 -0.813837 -2.956395 -0.807861 18 1 0 0.462042 4.631991 2.475102 19 6 0 -1.508824 5.636922 -2.031280 20 1 0 -2.172226 6.313267 -1.479942 21 1 0 -2.010645 5.364869 -2.965307 22 1 0 -0.609299 6.208252 -2.291545 23 6 0 -1.417665 0.647362 -1.542312 24 1 0 -1.305504 0.697516 -2.633832 25 1 0 -2.465438 0.407884 -1.339494 26 6 0 0.837153 -0.264064 -1.440606 27 1 0 1.491167 -0.547672 -0.618612 28 1 0 0.967237 0.806218 -1.602603 29 6 0 1.108935 -1.089037 -2.711873 30 1 0 1.921928 -1.795359 -2.527800 31 1 0 1.415694 -0.448146 -3.542051 32 6 0 -0.209670 -1.817275 -3.028542 33 1 0 -0.055296 -2.849930 -3.353957 34 1 0 -0.753140 -1.306648 -3.829154 35 1 0 -2.090716 -1.668207 -1.931334 36 1 0 -1.334424 -3.814629 -1.262924 37 6 0 0.635504 -3.364363 -0.495576 38 1 0 1.041307 -3.996918 -1.289066 39 1 0 1.287830 -2.497141 -0.403195 40 6 0 0.563581 -4.072629 0.867739 41 1 0 0.689525 -5.154306 0.770055 42 1 0 1.339398 -3.694644 1.534862 43 6 0 -0.830047 -3.742308 1.407709 44 1 0 -0.825063 -3.381789 2.435769 45 1 0 -1.482270 -4.624294 1.340393 46 6 0 -2.881874 -2.826242 0.586589 47 1 0 -3.162294 -3.756994 0.072093 48 1 0 -3.109975 -2.960067 1.650147 49 6 0 -3.715913 -1.681926 0.084929 50 6 0 -4.721674 -1.860118 -0.864189 51 1 0 -4.849569 -2.838832 -1.325115 52 6 0 -5.569433 -0.812859 -1.220841 53 6 0 -5.389399 0.419891 -0.583187 54 1 0 -6.048732 1.246790 -0.843110 55 6 0 -4.389577 0.639660 0.362097 56 6 0 -3.527143 -0.426640 0.680108 57 6 0 -6.674514 -1.009732 -2.230010 58 1 0 -6.432191 -1.810831 -2.935779 59 1 0 -6.854961 -0.095583 -2.805075 60 1 0 -7.618929 -1.277908 -1.740264 61 6 0 -4.181387 1.981084 1.010412 62 1 0 -4.173287 1.891536 2.102130 63 1 0 -4.970558 2.682399 0.723082 64 1 0 -3.215307 2.410702 0.721689 65 8 0 0.335314 -1.302862 2.157917 66 6 0 1.106117 -0.707578 3.137587 67 6 0 2.241691 0.175196 2.608779 68 8 0 2.814608 1.007291 3.272838 69 8 0 2.622382 -0.148711 1.367338 70 6 0 3.716268 0.573280 0.816311 71 6 0 4.302626 -0.309841 -0.279508 72 8 0 3.863083 -1.374781 -0.634224 73 8 0 5.383974 0.270853 -0.789691 74 6 0 6.095448 -0.403913 -1.860831 75 1 0 5.348568 -0.905592 -2.482828 76 6 0 6.794715 0.689410 -2.647695 77 1 0 7.329398 0.248175 -3.494425 78 1 0 6.071360 1.413655 -3.033118 79 1 0 7.517985 1.216670 -2.017221 80 6 0 7.051091 -1.425957 -1.265346 81 1 0 7.776727 -0.933143 -0.609977 82 1 0 6.508423 -2.182346 -0.692020 83 1 0 7.596126 -1.929724 -2.069895 84 13 0 -0.803061 -0.590701 1.028708 85 6 0 0.271893 0.063272 4.161902 86 1 0 0.896169 0.450678 4.971323 87 1 0 -0.239592 0.900080 3.676683 88 1 0 -0.477690 -0.614205 4.582182 89 6 0 3.278771 1.940738 0.296380 90 1 0 2.472588 1.840893 -0.433454 91 1 0 2.913465 2.541246 1.130547 92 1 0 4.125120 2.454035 -0.166412 93 1 0 1.645233 -1.509498 3.675139 94 1 0 4.486157 0.704097 1.585372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1034479 0.0601250 0.0527006 Leave Link 202 at Sun May 3 11:54:09 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6759.5142765591 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1152547903 Hartrees. Nuclear repulsion after empirical dispersion term = 6759.3990217688 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5212 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 409 GePol: Fraction of low-weight points (<1% of avg) = 7.85% GePol: Cavity surface area = 667.651 Ang**2 GePol: Cavity volume = 858.331 Ang**3 Leave Link 301 at Sun May 3 11:54:09 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 783 785 786 788 788 NAtAll= 94 94. Leave Link 302 at Sun May 3 11:54:12 2015, MaxMem= 5426380800 cpu: 28.9 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 11:54:12 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25486859027 Leave Link 401 at Sun May 3 11:54:30 2015, MaxMem= 5426380800 cpu: 216.1 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62562283861 DIIS: error= 6.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62562283861 IErMin= 1 ErrMin= 6.79D-04 ErrMax= 6.79D-04 EMaxC= 1.00D-01 BMatC= 9.13D-04 BMatP= 9.13D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=7.64D-05 MaxDP=6.12D-03 OVMax= 4.26D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.40D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62714493458 Delta-E= -0.001522095976 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62714493458 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 9.13D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.180D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.180D+00 0.118D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=1.23D-03 DE=-1.52D-03 OVMax= 1.94D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-05 CP: 1.00D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62723440001 Delta-E= -0.000089465426 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62723440001 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 3.84D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.884D-01 0.484D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.883D-01 0.484D+00 0.604D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=4.67D-04 DE=-8.95D-05 OVMax= 8.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.67D-06 CP: 1.00D+00 1.19D+00 9.32D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724191996 Delta-E= -0.000007519953 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62724191996 IErMin= 4 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 2.50D-06 BMatP= 1.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.628D-02-0.907D-01 0.313D+00 0.771D+00 Coeff: 0.628D-02-0.907D-01 0.313D+00 0.771D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=1.52D-04 DE=-7.52D-06 OVMax= 4.16D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.20D+00 1.06D+00 9.64D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724433158 Delta-E= -0.000002411614 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62724433158 IErMin= 5 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 2.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.723D-02-0.615D-01 0.824D-01 0.280D+00 0.692D+00 Coeff: 0.723D-02-0.615D-01 0.824D-01 0.280D+00 0.692D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=9.16D-07 MaxDP=7.53D-05 DE=-2.41D-06 OVMax= 1.54D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.40D-07 CP: 1.00D+00 1.20D+00 1.09D+00 9.53D-01 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724448746 Delta-E= -0.000000155884 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62724448746 IErMin= 6 ErrMin= 6.09D-06 ErrMax= 6.09D-06 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.756D-02-0.259D-01-0.346D-01 0.264D+00 0.802D+00 Coeff: 0.166D-02-0.756D-02-0.259D-01-0.346D-01 0.264D+00 0.802D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=3.16D-05 DE=-1.56D-07 OVMax= 1.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.95D-07 CP: 1.00D+00 1.20D+00 1.10D+00 9.77D-01 1.17D+00 CP: 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724453030 Delta-E= -0.000000042841 Rises=F Damp=F DIIS: error= 2.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62724453030 IErMin= 7 ErrMin= 2.82D-06 ErrMax= 2.82D-06 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-03 0.831D-02-0.231D-01-0.598D-01-0.308D-01 0.272D+00 Coeff-Com: 0.834D+00 Coeff: -0.708D-03 0.831D-02-0.231D-01-0.598D-01-0.308D-01 0.272D+00 Coeff: 0.834D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.45D-05 DE=-4.28D-08 OVMax= 6.08D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.58D-08 CP: 1.00D+00 1.20D+00 1.10D+00 9.81D-01 1.23D+00 CP: 1.24D+00 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724453835 Delta-E= -0.000000008047 Rises=F Damp=F DIIS: error= 9.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62724453835 IErMin= 8 ErrMin= 9.89D-07 ErrMax= 9.89D-07 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-03 0.435D-02-0.442D-02-0.167D-01-0.522D-01-0.264D-01 Coeff-Com: 0.298D+00 0.798D+00 Coeff: -0.524D-03 0.435D-02-0.442D-02-0.167D-01-0.522D-01-0.264D-01 Coeff: 0.298D+00 0.798D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=7.37D-06 DE=-8.05D-09 OVMax= 2.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.52D-08 CP: 1.00D+00 1.20D+00 1.10D+00 9.81D-01 1.24D+00 CP: 1.28D+00 1.20D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724453960 Delta-E= -0.000000001250 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62724453960 IErMin= 9 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 8.83D-11 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-04 0.346D-03 0.195D-02 0.301D-02-0.140D-01-0.518D-01 Coeff-Com: -0.235D-01 0.291D+00 0.793D+00 Coeff: -0.886D-04 0.346D-03 0.195D-02 0.301D-02-0.140D-01-0.518D-01 Coeff: -0.235D-01 0.291D+00 0.793D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=2.55D-06 DE=-1.25D-09 OVMax= 9.10D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 1.20D+00 1.10D+00 9.79D-01 1.24D+00 CP: 1.29D+00 1.25D+00 1.26D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724453977 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62724453977 IErMin=10 ErrMin= 2.24D-07 ErrMax= 2.24D-07 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 8.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-04-0.606D-03 0.171D-02 0.437D-02 0.231D-02-0.197D-01 Coeff-Com: -0.623D-01-0.114D-02 0.382D+00 0.694D+00 Coeff: 0.498D-04-0.606D-03 0.171D-02 0.437D-02 0.231D-02-0.197D-01 Coeff: -0.623D-01-0.114D-02 0.382D+00 0.694D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=2.34D-06 DE=-1.67D-10 OVMax= 2.75D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.83D-09 CP: 1.00D+00 1.20D+00 1.10D+00 9.80D-01 1.23D+00 CP: 1.28D+00 1.26D+00 1.32D+00 1.13D+00 9.68D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724453988 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2241.62724453988 IErMin=11 ErrMin= 4.15D-08 ErrMax= 4.15D-08 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-04-0.279D-03 0.441D-03 0.135D-02 0.252D-02-0.156D-02 Coeff-Com: -0.213D-01-0.342D-01 0.540D-01 0.268D+00 0.731D+00 Coeff: 0.297D-04-0.279D-03 0.441D-03 0.135D-02 0.252D-02-0.156D-02 Coeff: -0.213D-01-0.342D-01 0.540D-01 0.268D+00 0.731D+00 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=2.45D-07 DE=-1.11D-10 OVMax= 7.31D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62724454 A.U. after 11 cycles Convg = 0.3922D-08 -V/T = 2.0049 KE= 2.230703092472D+03 PE=-1.876071965403D+04 EE= 7.528990295252D+03 Leave Link 502 at Sun May 3 12:03:15 2015, MaxMem= 5426380800 cpu: 6242.0 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 220 Leave Link 701 at Sun May 3 12:03:33 2015, MaxMem= 5426380800 cpu: 220.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 12:03:34 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 12:06:55 2015, MaxMem= 5426380800 cpu: 2417.0 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 7.46452528D-01-1.97591412D+00-3.47340142D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000423504 -0.000016185 0.000060216 2 7 0.000029114 0.000252714 -0.000078539 3 8 0.000131496 0.000161591 -0.000106439 4 8 -0.000040170 0.000352272 0.000040312 5 6 0.000118274 0.000027700 0.000113578 6 6 0.000011586 0.000072418 0.000049119 7 6 0.000004286 0.000000088 0.000028419 8 1 0.000017146 -0.000004118 -0.000023580 9 6 0.000032838 -0.000000714 -0.000060915 10 6 -0.000054971 -0.000028156 0.000075109 11 1 -0.000013744 -0.000003547 -0.000021536 12 6 -0.000069486 -0.000015228 -0.000135370 13 6 -0.000081520 0.000011718 -0.000057701 14 1 -0.000034392 -0.000049095 0.000003532 15 1 0.000017778 0.000049350 0.000010221 16 6 -0.000057214 -0.000048186 -0.000116685 17 6 -0.000020975 0.000008511 -0.000054318 18 1 0.000017663 -0.000024155 0.000019471 19 6 0.000000761 0.000031882 -0.000028201 20 1 -0.000008437 0.000015347 -0.000011098 21 1 -0.000000865 -0.000012634 -0.000007952 22 1 -0.000000233 -0.000029797 0.000004815 23 6 0.000081591 -0.000099944 0.000048143 24 1 0.000056781 -0.000016200 0.000033061 25 1 -0.000014365 0.000011770 -0.000022723 26 6 -0.000011119 0.000062276 0.000232802 27 1 -0.000043826 -0.000344533 -0.000159979 28 1 0.000123759 -0.000025536 0.000049178 29 6 0.000003969 -0.000132665 -0.000026417 30 1 0.000058225 0.000033299 0.000021743 31 1 -0.000010733 -0.000013055 0.000032680 32 6 0.000095215 0.000131180 0.000020373 33 1 -0.000026721 0.000001650 -0.000022875 34 1 -0.000032108 -0.000000100 -0.000003170 35 1 0.000015382 0.000046291 -0.000004660 36 1 0.000031736 0.000052678 -0.000000927 37 6 0.000048838 0.000047962 0.000026149 38 1 0.000016319 0.000016318 -0.000011959 39 1 -0.000155728 0.000309981 -0.000015184 40 6 -0.000038905 -0.000132236 -0.000033638 41 1 0.000049698 0.000037723 0.000010569 42 1 0.000037688 -0.000005072 0.000053822 43 6 -0.000005502 -0.000039506 -0.000131584 44 1 0.000052050 -0.000056118 0.000143076 45 1 0.000011129 -0.000029261 -0.000052739 46 6 0.000017251 -0.000031095 0.000042324 47 1 -0.000000835 0.000004440 -0.000013616 48 1 0.000027787 0.000004720 0.000026276 49 6 -0.000016410 0.000017145 0.000086229 50 6 0.000025671 -0.000022584 0.000073772 51 1 0.000010199 0.000023014 0.000010022 52 6 -0.000006879 -0.000017146 -0.000044935 53 6 0.000022926 -0.000047725 -0.000014052 54 1 -0.000027451 0.000007311 -0.000001370 55 6 -0.000011025 -0.000093412 -0.000045960 56 6 0.000121221 -0.000083063 -0.000010853 57 6 -0.000020715 0.000015314 0.000031984 58 1 -0.000008644 0.000013562 -0.000005862 59 1 0.000018290 0.000009582 -0.000003472 60 1 -0.000000933 0.000017346 -0.000014042 61 6 -0.000053368 0.000036789 0.000027137 62 1 0.000025845 -0.000041943 0.000026432 63 1 -0.000003454 -0.000004430 -0.000001755 64 1 -0.000005175 0.000014415 -0.000045280 65 8 -0.000472770 -0.000024704 0.000732616 66 6 0.000413667 0.000300665 -0.000571617 67 6 -0.000842650 -0.001126001 0.000249483 68 8 0.000180993 0.000401829 -0.000436389 69 8 0.000397183 -0.000069617 0.000225566 70 6 -0.000012249 0.000128793 -0.000207460 71 6 -0.000369353 -0.000720356 -0.000492671 72 8 0.000318039 0.000209149 0.000385643 73 8 -0.000151265 0.000275159 0.000342774 74 6 -0.000028495 0.000091231 -0.000010076 75 1 -0.000043531 0.000019471 -0.000005455 76 6 0.000050194 -0.000076567 -0.000056047 77 1 0.000013066 -0.000015351 0.000006253 78 1 0.000010027 0.000030359 -0.000011139 79 1 0.000015782 0.000006901 -0.000004702 80 6 0.000003495 0.000021110 0.000095864 81 1 -0.000006488 0.000028780 0.000005740 82 1 -0.000006099 0.000015090 0.000006233 83 1 -0.000036193 -0.000082147 0.000011628 84 13 0.000544582 -0.000356576 -0.000096585 85 6 -0.000125458 0.000040835 -0.000417613 86 1 0.000131725 -0.000005777 -0.000018358 87 1 -0.000143108 -0.000280202 0.000125286 88 1 -0.000016813 -0.000039279 0.000029085 89 6 0.000058676 0.000307190 -0.000044684 90 1 -0.000085394 0.000065897 0.000006725 91 1 -0.000028046 0.000344514 -0.000073133 92 1 0.000107516 -0.000245526 -0.000088168 93 1 -0.000040973 0.000331148 0.000176254 94 1 0.000130842 -0.000006940 0.000123763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126001 RMS 0.000167254 Leave Link 716 at Sun May 3 12:06:55 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001085520 RMS 0.000121228 Search for a local minimum. Step number 16 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12123D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -2.02D-05 DEPred=-4.60D-05 R= 4.39D-01 Trust test= 4.39D-01 RLast= 7.84D-02 DXMaxT set to 6.46D-01 ITU= 0 1 1 1 -1 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00197 0.00312 0.00361 0.00434 0.00475 Eigenvalues --- 0.00497 0.00512 0.00538 0.00621 0.00643 Eigenvalues --- 0.00673 0.00711 0.00723 0.00786 0.00916 Eigenvalues --- 0.00970 0.01058 0.01248 0.01442 0.01486 Eigenvalues --- 0.01533 0.01538 0.01565 0.01589 0.01632 Eigenvalues --- 0.01784 0.02039 0.02056 0.02108 0.02110 Eigenvalues --- 0.02131 0.02133 0.02151 0.02168 0.02169 Eigenvalues --- 0.02182 0.02205 0.02359 0.02511 0.02538 Eigenvalues --- 0.02599 0.02801 0.02932 0.03226 0.03541 Eigenvalues --- 0.03632 0.03727 0.03981 0.04075 0.04105 Eigenvalues --- 0.04181 0.04213 0.04243 0.04304 0.04484 Eigenvalues --- 0.04578 0.04700 0.04793 0.04927 0.05025 Eigenvalues --- 0.05064 0.05086 0.05133 0.05216 0.05321 Eigenvalues --- 0.05417 0.05523 0.05577 0.05611 0.05634 Eigenvalues --- 0.05666 0.05683 0.05686 0.05692 0.05745 Eigenvalues --- 0.05809 0.05824 0.05831 0.05837 0.05884 Eigenvalues --- 0.05959 0.06260 0.06365 0.06441 0.06926 Eigenvalues --- 0.07019 0.07065 0.07074 0.07081 0.07081 Eigenvalues --- 0.07112 0.07119 0.07133 0.07162 0.07184 Eigenvalues --- 0.07263 0.07272 0.07437 0.07454 0.07650 Eigenvalues --- 0.07728 0.07915 0.08264 0.08395 0.08665 Eigenvalues --- 0.08913 0.09219 0.09384 0.09655 0.09881 Eigenvalues --- 0.09999 0.10207 0.10763 0.11202 0.11359 Eigenvalues --- 0.11434 0.12192 0.13479 0.14302 0.15274 Eigenvalues --- 0.15757 0.15944 0.15975 0.15979 0.15993 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16009 0.16019 0.16029 Eigenvalues --- 0.16054 0.16118 0.16361 0.16705 0.16936 Eigenvalues --- 0.17223 0.18842 0.19225 0.19355 0.19813 Eigenvalues --- 0.19982 0.20699 0.20834 0.21774 0.23467 Eigenvalues --- 0.23473 0.23507 0.23553 0.24071 0.24357 Eigenvalues --- 0.24424 0.24923 0.24947 0.24984 0.24993 Eigenvalues --- 0.25001 0.25029 0.25094 0.25230 0.25565 Eigenvalues --- 0.25702 0.25947 0.26440 0.27087 0.27305 Eigenvalues --- 0.27449 0.28347 0.28516 0.29017 0.29085 Eigenvalues --- 0.29569 0.30072 0.30275 0.30404 0.30492 Eigenvalues --- 0.30577 0.30679 0.30774 0.31041 0.31419 Eigenvalues --- 0.31438 0.31492 0.31795 0.31936 0.32029 Eigenvalues --- 0.32063 0.32205 0.32762 0.33461 0.33484 Eigenvalues --- 0.33692 0.33787 0.33805 0.33865 0.34002 Eigenvalues --- 0.34027 0.34104 0.34117 0.34155 0.34157 Eigenvalues --- 0.34187 0.34206 0.34209 0.34223 0.34253 Eigenvalues --- 0.34259 0.34271 0.34276 0.34280 0.34302 Eigenvalues --- 0.34313 0.34316 0.34326 0.34375 0.34393 Eigenvalues --- 0.34405 0.34412 0.34438 0.34462 0.34464 Eigenvalues --- 0.34475 0.34479 0.34492 0.34562 0.34572 Eigenvalues --- 0.34632 0.34714 0.34776 0.34820 0.34847 Eigenvalues --- 0.34855 0.34887 0.34921 0.34929 0.35273 Eigenvalues --- 0.35407 0.36890 0.37606 0.38133 0.39670 Eigenvalues --- 0.40211 0.41138 0.41813 0.42304 0.44080 Eigenvalues --- 0.44148 0.45014 0.45478 0.46374 0.46661 Eigenvalues --- 0.46736 0.46963 0.47464 0.53962 0.55833 Eigenvalues --- 0.58275 0.59476 0.61450 0.81337 1.00326 Eigenvalues --- 1.03198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.97529135D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83380 0.29628 -0.09510 -0.03905 0.00407 Iteration 1 RMS(Cart)= 0.01912416 RMS(Int)= 0.00004228 Iteration 2 RMS(Cart)= 0.00009558 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82525 -0.00021 0.00007 -0.00018 -0.00012 2.82513 R2 2.82773 -0.00007 0.00003 0.00027 0.00030 2.82803 R3 2.84410 -0.00003 0.00013 0.00070 0.00082 2.84493 R4 3.93355 0.00003 0.00043 -0.00028 0.00014 3.93370 R5 2.80011 -0.00010 -0.00001 -0.00009 -0.00010 2.80001 R6 2.81943 0.00011 -0.00006 0.00018 0.00012 2.81954 R7 2.81666 0.00002 -0.00013 -0.00008 -0.00021 2.81645 R8 4.21919 -0.00008 0.00106 -0.00272 -0.00166 4.21753 R9 2.50627 0.00012 0.00005 -0.00115 -0.00111 2.50517 R10 3.42154 0.00017 0.00004 0.00017 0.00021 3.42175 R11 2.52611 0.00000 0.00006 -0.00009 -0.00003 2.52608 R12 3.39366 0.00006 0.00005 -0.00028 -0.00023 3.39344 R13 2.67274 0.00008 0.00009 -0.00025 -0.00017 2.67258 R14 2.66052 -0.00009 0.00009 -0.00012 -0.00003 2.66049 R15 2.62291 0.00000 -0.00001 0.00008 0.00007 2.62298 R16 2.84226 0.00004 -0.00006 0.00033 0.00027 2.84254 R17 2.05845 0.00000 0.00000 -0.00001 -0.00001 2.05844 R18 2.64676 -0.00005 0.00000 0.00002 0.00002 2.64677 R19 2.62426 -0.00001 -0.00005 0.00019 0.00015 2.62440 R20 2.85184 0.00001 -0.00001 -0.00001 -0.00002 2.85182 R21 2.05920 -0.00002 0.00001 0.00001 0.00002 2.05922 R22 2.64399 -0.00002 -0.00001 -0.00012 -0.00013 2.64386 R23 2.85734 -0.00001 -0.00003 0.00019 0.00017 2.85751 R24 2.06788 0.00006 -0.00010 0.00009 -0.00001 2.06787 R25 2.07349 -0.00002 -0.00002 0.00047 0.00045 2.07394 R26 2.06826 -0.00003 0.00002 -0.00011 -0.00009 2.06817 R27 2.89082 -0.00031 0.00025 -0.00071 -0.00046 2.89036 R28 2.89578 -0.00005 0.00011 -0.00067 -0.00056 2.89522 R29 2.06382 0.00003 0.00001 -0.00001 0.00000 2.06381 R30 2.08270 0.00000 -0.00001 0.00001 0.00001 2.08271 R31 2.90585 -0.00014 0.00014 -0.00068 -0.00054 2.90531 R32 2.07140 0.00001 0.00000 0.00003 0.00002 2.07142 R33 2.06858 0.00000 0.00000 0.00000 0.00000 2.06858 R34 2.07294 -0.00001 0.00001 0.00003 0.00004 2.07298 R35 2.07570 0.00002 0.00000 0.00005 0.00005 2.07575 R36 2.06691 -0.00001 -0.00001 0.00021 0.00020 2.06712 R37 2.05611 0.00033 -0.00019 0.00083 0.00065 2.05675 R38 2.06029 -0.00008 0.00002 -0.00043 -0.00041 2.05988 R39 2.90954 0.00002 -0.00004 0.00002 -0.00002 2.90953 R40 2.06468 -0.00005 0.00001 -0.00003 -0.00003 2.06465 R41 2.06494 0.00001 0.00000 -0.00009 -0.00008 2.06486 R42 2.90879 -0.00007 0.00009 -0.00043 -0.00034 2.90845 R43 2.06673 -0.00002 0.00001 0.00001 0.00002 2.06674 R44 2.06757 -0.00002 0.00000 0.00010 0.00010 2.06767 R45 2.06528 -0.00002 0.00000 -0.00008 -0.00007 2.06521 R46 2.05810 0.00030 -0.00016 0.00039 0.00023 2.05833 R47 2.90640 0.00011 -0.00015 0.00008 -0.00007 2.90632 R48 2.06614 -0.00002 0.00003 0.00000 0.00003 2.06617 R49 2.06129 -0.00006 -0.00001 0.00001 0.00000 2.06129 R50 2.89250 0.00005 -0.00002 0.00035 0.00032 2.89283 R51 2.05877 -0.00014 0.00004 -0.00018 -0.00014 2.05862 R52 2.07683 0.00001 0.00000 0.00000 -0.00001 2.07682 R53 2.07839 -0.00002 0.00001 -0.00004 -0.00002 2.07837 R54 2.07103 -0.00002 0.00001 0.00004 0.00004 2.07108 R55 2.83883 0.00001 -0.00001 -0.00035 -0.00036 2.83847 R56 2.63489 0.00007 -0.00005 0.00022 0.00018 2.63506 R57 2.64940 0.00003 0.00002 -0.00032 -0.00030 2.64910 R58 2.05858 0.00000 0.00000 0.00002 0.00002 2.05860 R59 2.63388 0.00003 -0.00002 -0.00003 -0.00005 2.63383 R60 2.64473 -0.00001 -0.00001 0.00013 0.00011 2.64484 R61 2.85241 0.00001 -0.00001 0.00000 -0.00001 2.85241 R62 2.05802 0.00000 0.00000 0.00000 0.00001 2.05802 R63 2.63310 -0.00004 0.00002 -0.00012 -0.00010 2.63300 R64 2.66037 -0.00013 0.00009 -0.00027 -0.00018 2.66019 R65 2.84281 0.00001 0.00000 -0.00003 -0.00003 2.84278 R66 2.06887 -0.00001 0.00000 0.00000 0.00000 2.06888 R67 2.06917 0.00000 0.00000 -0.00001 -0.00001 2.06916 R68 2.07327 0.00000 0.00000 -0.00001 -0.00001 2.07326 R69 2.07003 -0.00001 0.00000 -0.00004 -0.00004 2.06999 R70 2.06767 0.00000 0.00000 -0.00004 -0.00003 2.06763 R71 2.07116 0.00000 -0.00002 0.00017 0.00016 2.07132 R72 2.61046 0.00056 -0.00013 0.00007 -0.00006 2.61040 R73 3.31548 0.00034 -0.00034 -0.00059 -0.00092 3.31456 R74 2.89594 0.00008 -0.00001 0.00075 0.00074 2.89669 R75 2.89033 0.00012 0.00006 -0.00005 0.00001 2.89034 R76 2.08957 -0.00032 0.00014 -0.00077 -0.00063 2.08894 R77 2.28461 0.00030 -0.00005 0.00073 0.00068 2.28529 R78 2.52900 0.00019 0.00012 -0.00008 0.00004 2.52904 R79 2.68680 0.00021 0.00002 0.00012 0.00014 2.68694 R80 2.88116 0.00036 -0.00026 0.00031 0.00005 2.88121 R81 2.88558 0.00049 -0.00042 0.00185 0.00144 2.88701 R82 2.07121 -0.00017 0.00003 -0.00059 -0.00056 2.07065 R83 2.27798 0.00027 -0.00007 0.00025 0.00018 2.27816 R84 2.51185 0.00038 -0.00012 0.00030 0.00018 2.51203 R85 2.74423 0.00004 -0.00003 0.00037 0.00034 2.74457 R86 2.06698 -0.00004 0.00002 -0.00013 -0.00011 2.06686 R87 2.86808 -0.00012 0.00011 -0.00027 -0.00017 2.86791 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-0.00024 -0.00043 -3.11244 D282 -1.02236 0.00003 -0.00020 -0.00038 -0.00058 -1.02294 D283 1.08365 0.00002 -0.00020 -0.00040 -0.00061 1.08305 D284 -1.08891 -0.00001 -0.00009 -0.00031 -0.00039 -1.08930 D285 1.00075 -0.00001 -0.00009 -0.00045 -0.00054 1.00020 D286 3.10675 -0.00001 -0.00009 -0.00047 -0.00056 3.10619 D287 1.07838 -0.00002 -0.00001 -0.00061 -0.00062 1.07776 D288 -3.11515 -0.00002 -0.00002 -0.00075 -0.00077 -3.11592 D289 -1.00915 -0.00002 -0.00002 -0.00077 -0.00079 -1.00994 D290 -1.04830 0.00003 -0.00036 -0.00274 -0.00310 -1.05140 D291 1.06434 0.00000 -0.00028 -0.00288 -0.00316 1.06118 D292 -3.13212 0.00002 -0.00035 -0.00304 -0.00339 -3.13551 D293 -3.10250 -0.00001 -0.00026 -0.00303 -0.00329 -3.10579 D294 -0.98986 -0.00003 -0.00018 -0.00317 -0.00335 -0.99321 D295 1.09686 -0.00002 -0.00025 -0.00333 -0.00358 1.09328 D296 1.00955 0.00000 -0.00038 -0.00272 -0.00310 1.00645 D297 3.12219 -0.00002 -0.00030 -0.00286 -0.00316 3.11903 D298 -1.07427 -0.00001 -0.00037 -0.00302 -0.00339 -1.07766 Item Value Threshold Converged? Maximum Force 0.001086 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.114056 0.001800 NO RMS Displacement 0.019151 0.001200 NO Predicted change in Energy=-3.382729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 12:06:56 2015, MaxMem= 5426380800 cpu: 7.7 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.54D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.599055 -0.493743 -1.041190 2 7 0 -1.427673 -2.681043 0.510870 3 8 0 -0.153084 1.086450 1.098483 4 8 0 -2.500383 -0.237519 1.510600 5 6 0 -0.485474 2.131105 0.353076 6 6 0 -0.263553 3.426685 0.874971 7 6 0 -0.583226 4.536583 0.105207 8 1 0 -0.412600 5.527807 0.523400 9 6 0 -1.122404 4.425337 -1.182669 10 6 0 -1.338627 3.146379 -1.678864 11 1 0 -1.764365 3.025765 -2.674671 12 6 0 -1.040689 2.000134 -0.934046 13 6 0 0.262253 3.559152 2.278044 14 1 0 1.145886 2.934673 2.441263 15 1 0 -0.487711 3.221169 3.004533 16 6 0 -1.039869 -1.740681 -1.738207 17 6 0 -0.844683 -2.951435 -0.824213 18 1 0 0.513764 4.599181 2.507957 19 6 0 -1.446263 5.656336 -1.993347 20 1 0 -2.099190 6.338866 -1.437124 21 1 0 -1.953387 5.396167 -2.927896 22 1 0 -0.539416 6.216558 -2.252439 23 6 0 -1.409945 0.662829 -1.535547 24 1 0 -1.297331 0.718834 -2.626765 25 1 0 -2.460140 0.432594 -1.333970 26 6 0 0.835898 -0.275509 -1.440850 27 1 0 1.486492 -0.570187 -0.619584 28 1 0 0.978652 0.793486 -1.599169 29 6 0 1.098096 -1.099267 -2.714904 30 1 0 1.899539 -1.818979 -2.532135 31 1 0 1.416691 -0.459736 -3.541606 32 6 0 -0.230587 -1.805900 -3.037474 33 1 0 -0.090900 -2.838070 -3.370989 34 1 0 -0.767054 -1.281398 -3.833903 35 1 0 -2.109142 -1.642514 -1.937581 36 1 0 -1.373126 -3.801741 -1.285080 37 6 0 0.600538 -3.374625 -0.514501 38 1 0 1.002458 -4.002058 -1.313959 39 1 0 1.259243 -2.513226 -0.412012 40 6 0 0.520211 -4.095941 0.841437 41 1 0 0.630872 -5.178234 0.732541 42 1 0 1.301996 -3.735681 1.511391 43 6 0 -0.868453 -3.752115 1.386231 44 1 0 -0.857187 -3.397442 2.416192 45 1 0 -1.530966 -4.626160 1.315947 46 6 0 -2.911258 -2.810280 0.570590 47 1 0 -3.200784 -3.735170 0.050621 48 1 0 -3.141870 -2.947622 1.633182 49 6 0 -3.732264 -1.654722 0.073793 50 6 0 -4.737887 -1.817248 -0.878414 51 1 0 -4.875584 -2.792281 -1.344315 52 6 0 -5.572761 -0.758730 -1.232106 53 6 0 -5.379612 0.469122 -0.588734 54 1 0 -6.028173 1.305033 -0.846942 55 6 0 -4.379342 0.673066 0.359540 56 6 0 -3.530568 -0.404668 0.675337 57 6 0 -6.677426 -0.938226 -2.244958 58 1 0 -6.442490 -1.738668 -2.953964 59 1 0 -6.846077 -0.019354 -2.816057 60 1 0 -7.626086 -1.197865 -1.758843 61 6 0 -4.155502 2.009300 1.013297 62 1 0 -4.152858 1.915942 2.104701 63 1 0 -4.933854 2.722328 0.725357 64 1 0 -3.182364 2.426444 0.729716 65 8 0 0.328199 -1.329723 2.144902 66 6 0 1.106329 -0.759191 3.133424 67 6 0 2.248834 0.122574 2.616861 68 8 0 2.823706 0.943086 3.294169 69 8 0 2.623478 -0.181773 1.368627 70 6 0 3.714961 0.548559 0.823663 71 6 0 4.300231 -0.318832 -0.285258 72 8 0 3.853358 -1.372257 -0.664673 73 8 0 5.383282 0.267083 -0.786019 74 6 0 6.088019 -0.386857 -1.874630 75 1 0 5.336949 -0.872437 -2.504206 76 6 0 6.787617 0.720913 -2.640545 77 1 0 7.317593 0.296263 -3.498620 78 1 0 6.064815 1.455273 -3.007505 79 1 0 7.514839 1.232412 -2.001730 80 6 0 7.042703 -1.424889 -1.305691 81 1 0 7.774930 -0.948753 -0.645376 82 1 0 6.499862 -2.189816 -0.743961 83 1 0 7.580221 -1.915525 -2.123418 84 13 0 -0.809316 -0.599654 1.027077 85 6 0 0.283778 0.002234 4.174103 86 1 0 0.915016 0.368982 4.987965 87 1 0 -0.219855 0.852896 3.705210 88 1 0 -0.471668 -0.674214 4.585466 89 6 0 3.270788 1.921208 0.321131 90 1 0 2.462382 1.827117 -0.406786 91 1 0 2.905403 2.510619 1.163174 92 1 0 4.113257 2.443485 -0.137937 93 1 0 1.638890 -1.576223 3.653797 94 1 0 4.484994 0.673285 1.593174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1033496 0.0601499 0.0527568 Leave Link 202 at Sun May 3 12:06:56 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6759.8086246467 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1153319893 Hartrees. Nuclear repulsion after empirical dispersion term = 6759.6932926574 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5213 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.36D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 407 GePol: Fraction of low-weight points (<1% of avg) = 7.81% GePol: Cavity surface area = 667.549 Ang**2 GePol: Cavity volume = 858.369 Ang**3 Leave Link 301 at Sun May 3 12:06:57 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 784 786 787 788 788 NAtAll= 94 94. Leave Link 302 at Sun May 3 12:06:59 2015, MaxMem= 5426380800 cpu: 29.5 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 12:06:59 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25494930978 Leave Link 401 at Sun May 3 12:07:18 2015, MaxMem= 5426380800 cpu: 217.3 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62404455904 DIIS: error= 6.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62404455904 IErMin= 1 ErrMin= 6.41D-04 ErrMax= 6.41D-04 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 2.00D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=5.55D-03 OVMax= 4.95D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.08D-05 CP: 9.99D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62711406273 Delta-E= -0.003069503693 Rises=F Damp=F DIIS: error= 1.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62711406273 IErMin= 2 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 2.00D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: -0.173D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.173D+00 0.117D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=1.78D-03 DE=-3.07D-03 OVMax= 1.57D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 9.99D-01 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62727987983 Delta-E= -0.000165817095 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62727987983 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 7.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.618D-01 0.342D+00 0.720D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.618D-01 0.341D+00 0.721D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=4.71D-04 DE=-1.66D-04 OVMax= 9.42D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.91D-06 CP: 9.99D-01 1.21D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62728693761 Delta-E= -0.000007057777 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62728693761 IErMin= 4 ErrMin= 9.13D-05 ErrMax= 9.13D-05 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-02-0.812D-01 0.414D+00 0.662D+00 Coeff: 0.534D-02-0.812D-01 0.414D+00 0.662D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.48D-06 MaxDP=2.97D-04 DE=-7.06D-06 OVMax= 3.97D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 9.99D-01 1.22D+00 1.14D+00 8.62D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62729114696 Delta-E= -0.000004209354 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62729114696 IErMin= 5 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 5.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-02-0.528D-01 0.104D+00 0.234D+00 0.709D+00 Coeff: 0.587D-02-0.528D-01 0.104D+00 0.234D+00 0.709D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=7.51D-05 DE=-4.21D-06 OVMax= 8.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.42D-07 CP: 9.99D-01 1.22D+00 1.17D+00 8.85D-01 9.73D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62729134430 Delta-E= -0.000000197340 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62729134430 IErMin= 6 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 4.19D-08 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.112D-01-0.239D-01-0.807D-02 0.324D+00 0.717D+00 Coeff: 0.187D-02-0.112D-01-0.239D-01-0.807D-02 0.324D+00 0.717D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=4.84D-05 DE=-1.97D-07 OVMax= 5.23D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 9.99D-01 1.22D+00 1.18D+00 9.10D-01 1.11D+00 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62729139396 Delta-E= -0.000000049658 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62729139396 IErMin= 7 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 4.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-03 0.440D-02-0.229D-01-0.369D-01-0.622D-03 0.233D+00 Coeff-Com: 0.823D+00 Coeff: -0.268D-03 0.440D-02-0.229D-01-0.369D-01-0.622D-03 0.233D+00 Coeff: 0.823D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=4.65D-05 DE=-4.97D-08 OVMax= 2.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.03D-08 CP: 9.99D-01 1.22D+00 1.18D+00 9.18D-01 1.16D+00 CP: 1.12D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62729140014 Delta-E= -0.000000006175 Rises=F Damp=F DIIS: error= 7.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62729140014 IErMin= 8 ErrMin= 7.64D-07 ErrMax= 7.64D-07 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 3.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03 0.292D-02-0.501D-02-0.116D-01-0.390D-01-0.278D-02 Coeff-Com: 0.289D+00 0.767D+00 Coeff: -0.314D-03 0.292D-02-0.501D-02-0.116D-01-0.390D-01-0.278D-02 Coeff: 0.289D+00 0.767D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=3.47D-06 DE=-6.18D-09 OVMax= 1.12D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.87D-08 CP: 9.99D-01 1.22D+00 1.18D+00 9.17D-01 1.17D+00 CP: 1.15D+00 1.15D+00 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62729140104 Delta-E= -0.000000000908 Rises=F Damp=F DIIS: error= 3.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62729140104 IErMin= 9 ErrMin= 3.00D-07 ErrMax= 3.00D-07 EMaxC= 1.00D-01 BMatC= 5.90D-11 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-04 0.348D-03 0.103D-02 0.739D-03-0.107D-01-0.266D-01 Coeff-Com: -0.116D-01 0.216D+00 0.831D+00 Coeff: -0.610D-04 0.348D-03 0.103D-02 0.739D-03-0.107D-01-0.266D-01 Coeff: -0.116D-01 0.216D+00 0.831D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=2.22D-06 DE=-9.08D-10 OVMax= 5.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 9.99D-01 1.22D+00 1.18D+00 9.17D-01 1.17D+00 CP: 1.16D+00 1.18D+00 1.20D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62729140124 Delta-E= -0.000000000200 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2241.62729140124 IErMin=10 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 5.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-04-0.424D-03 0.157D-02 0.277D-02 0.255D-02-0.136D-01 Coeff-Com: -0.674D-01-0.496D-01 0.455D+00 0.669D+00 Coeff: 0.325D-04-0.424D-03 0.157D-02 0.277D-02 0.255D-02-0.136D-01 Coeff: -0.674D-01-0.496D-01 0.455D+00 0.669D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=5.89D-07 DE=-2.00D-10 OVMax= 2.66D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.20D-09 CP: 9.99D-01 1.22D+00 1.18D+00 9.17D-01 1.17D+00 CP: 1.16D+00 1.19D+00 1.26D+00 1.26D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62729140121 Delta-E= 0.000000000031 Rises=F Damp=F DIIS: error= 6.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2241.62729140124 IErMin=11 ErrMin= 6.03D-08 ErrMax= 6.03D-08 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.181D-03 0.346D-03 0.757D-03 0.234D-02-0.579D-03 Coeff-Com: -0.202D-01-0.464D-01 0.351D-01 0.202D+00 0.827D+00 Coeff: 0.183D-04-0.181D-03 0.346D-03 0.757D-03 0.234D-02-0.579D-03 Coeff: -0.202D-01-0.464D-01 0.351D-01 0.202D+00 0.827D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.47D-09 MaxDP=3.36D-07 DE= 3.09D-11 OVMax= 1.13D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62729140 A.U. after 11 cycles Convg = 0.4473D-08 -V/T = 2.0049 KE= 2.230701669871D+03 PE=-1.876130837262D+04 EE= 7.529286118690D+03 Leave Link 502 at Sun May 3 12:16:03 2015, MaxMem= 5426380800 cpu: 6251.3 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 12:16:22 2015, MaxMem= 5426380800 cpu: 221.2 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 12:16:22 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 12:19:45 2015, MaxMem= 5426380800 cpu: 2429.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 7.19661254D-01-1.96023690D+00-3.47605926D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000425816 0.000021968 0.000131920 2 7 -0.000055486 0.000219024 -0.000114382 3 8 -0.000031428 -0.000244146 -0.000234211 4 8 0.000152672 0.000151154 -0.000021038 5 6 0.000182178 0.000078515 0.000152714 6 6 0.000013699 0.000085049 -0.000042564 7 6 -0.000104405 0.000019475 0.000044908 8 1 0.000045995 0.000008641 -0.000033405 9 6 0.000011736 -0.000033476 -0.000048427 10 6 -0.000096003 -0.000037362 0.000036260 11 1 -0.000017972 -0.000017298 -0.000025880 12 6 -0.000207475 -0.000073732 0.000119737 13 6 0.000091764 0.000014598 -0.000140071 14 1 0.000017936 0.000018394 -0.000014488 15 1 -0.000053318 0.000018091 0.000074590 16 6 -0.000021472 -0.000084294 -0.000085725 17 6 0.000026445 -0.000026703 -0.000012415 18 1 -0.000015559 -0.000005812 0.000001036 19 6 -0.000005418 0.000049971 -0.000045569 20 1 0.000000659 0.000016779 0.000007859 21 1 0.000008903 -0.000014971 -0.000008454 22 1 0.000010482 -0.000038548 -0.000012129 23 6 0.000036540 -0.000103325 0.000019357 24 1 0.000066046 0.000007151 -0.000010408 25 1 -0.000154961 0.000055787 0.000063442 26 6 0.000106229 -0.000233228 0.000002029 27 1 0.000007174 -0.000038367 -0.000051467 28 1 0.000148354 0.000161225 -0.000007784 29 6 0.000033827 -0.000024579 0.000038126 30 1 0.000016670 0.000132869 0.000016393 31 1 -0.000026281 -0.000000989 0.000045086 32 6 0.000087753 0.000142789 0.000041227 33 1 -0.000029351 0.000006783 0.000018555 34 1 -0.000049857 -0.000008101 -0.000019096 35 1 -0.000011456 0.000044618 0.000027714 36 1 0.000044134 0.000028837 -0.000003446 37 6 0.000039907 -0.000037129 -0.000075943 38 1 0.000009057 -0.000019797 -0.000011377 39 1 -0.000044558 0.000021962 0.000072449 40 6 -0.000068249 -0.000060431 -0.000046325 41 1 0.000004911 0.000052736 0.000037381 42 1 0.000068710 -0.000077199 0.000072132 43 6 0.000062716 -0.000085697 -0.000086018 44 1 -0.000000347 -0.000031756 0.000069221 45 1 0.000001019 0.000019986 -0.000049746 46 6 0.000050967 -0.000091336 0.000086394 47 1 -0.000002417 -0.000025380 -0.000020532 48 1 -0.000016570 0.000014798 0.000026059 49 6 0.000102411 -0.000015441 0.000036337 50 6 -0.000012087 -0.000039344 -0.000004674 51 1 -0.000007508 0.000019265 -0.000008734 52 6 -0.000037539 0.000034425 -0.000019566 53 6 0.000077316 -0.000017743 0.000038800 54 1 -0.000026457 0.000013920 -0.000009479 55 6 0.000044202 -0.000038242 -0.000138778 56 6 0.000093241 -0.000073159 -0.000006348 57 6 0.000008675 -0.000001852 0.000022099 58 1 -0.000007742 0.000011589 -0.000006604 59 1 0.000002031 0.000006724 -0.000008185 60 1 0.000001203 0.000012778 -0.000018212 61 6 -0.000049775 0.000098199 0.000029522 62 1 0.000033851 -0.000047061 0.000008171 63 1 0.000006955 -0.000011584 0.000001620 64 1 0.000140647 0.000004349 -0.000126691 65 8 -0.000226449 -0.000166038 0.000416706 66 6 0.000078141 0.000175110 0.000066149 67 6 -0.000215467 -0.000219902 -0.000433328 68 8 0.000007811 0.000146505 0.000571565 69 8 0.000184173 -0.000375622 -0.000132500 70 6 0.000010418 0.000198082 -0.000504037 71 6 0.000080498 0.000268284 0.000364139 72 8 0.000139650 -0.000198279 -0.000141802 73 8 -0.000400203 0.000072920 0.000056238 74 6 0.000007927 0.000000808 -0.000065782 75 1 -0.000008208 0.000045555 -0.000022297 76 6 0.000074268 0.000022373 -0.000056272 77 1 0.000000271 -0.000019966 0.000000525 78 1 -0.000021795 0.000003137 0.000017705 79 1 0.000000552 -0.000007490 -0.000000254 80 6 0.000028286 0.000062355 0.000048718 81 1 -0.000011557 0.000009570 -0.000023742 82 1 -0.000012646 -0.000024413 0.000020547 83 1 -0.000000724 -0.000032102 -0.000036235 84 13 0.000231596 0.000067620 -0.000140745 85 6 -0.000094719 -0.000017187 -0.000355601 86 1 0.000218517 -0.000007209 0.000119335 87 1 -0.000054836 -0.000038928 0.000210040 88 1 0.000006959 -0.000013125 0.000067960 89 6 0.000111737 -0.000001948 0.000020214 90 1 -0.000020345 0.000087532 0.000057894 91 1 -0.000161635 0.000174467 -0.000043899 92 1 -0.000096885 -0.000200249 0.000016668 93 1 -0.000077582 0.000113685 -0.000040588 94 1 -0.000055260 -0.000059913 0.000169712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571565 RMS 0.000111612 Leave Link 716 at Sun May 3 12:19:45 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000635869 RMS 0.000106925 Search for a local minimum. Step number 17 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10693D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -4.69D-05 DEPred=-3.38D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 7.45D-02 DXNew= 1.0868D+00 2.2351D-01 Trust test= 1.39D+00 RLast= 7.45D-02 DXMaxT set to 6.46D-01 ITU= 1 0 1 1 1 -1 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00169 0.00300 0.00360 0.00443 0.00475 Eigenvalues --- 0.00499 0.00510 0.00537 0.00615 0.00643 Eigenvalues --- 0.00669 0.00711 0.00738 0.00799 0.00914 Eigenvalues --- 0.00970 0.01064 0.01257 0.01444 0.01484 Eigenvalues --- 0.01534 0.01538 0.01558 0.01589 0.01617 Eigenvalues --- 0.01784 0.01995 0.02053 0.02098 0.02109 Eigenvalues --- 0.02126 0.02138 0.02147 0.02151 0.02169 Eigenvalues --- 0.02179 0.02201 0.02360 0.02490 0.02516 Eigenvalues --- 0.02556 0.02830 0.03011 0.03240 0.03546 Eigenvalues --- 0.03667 0.03962 0.04056 0.04095 0.04165 Eigenvalues --- 0.04211 0.04223 0.04304 0.04347 0.04464 Eigenvalues --- 0.04595 0.04756 0.04895 0.04922 0.05036 Eigenvalues --- 0.05072 0.05079 0.05153 0.05218 0.05312 Eigenvalues --- 0.05429 0.05543 0.05576 0.05613 0.05638 Eigenvalues --- 0.05666 0.05670 0.05687 0.05691 0.05745 Eigenvalues --- 0.05822 0.05825 0.05835 0.05855 0.05912 Eigenvalues --- 0.05959 0.06210 0.06386 0.06706 0.06921 Eigenvalues --- 0.07019 0.07055 0.07069 0.07080 0.07080 Eigenvalues --- 0.07113 0.07120 0.07136 0.07167 0.07188 Eigenvalues --- 0.07265 0.07291 0.07449 0.07525 0.07668 Eigenvalues --- 0.07744 0.07911 0.08270 0.08407 0.08631 Eigenvalues --- 0.08912 0.09283 0.09381 0.09659 0.09957 Eigenvalues --- 0.10104 0.10182 0.10784 0.11212 0.11372 Eigenvalues --- 0.11553 0.12219 0.13657 0.14312 0.15499 Eigenvalues --- 0.15779 0.15953 0.15975 0.15979 0.15996 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16007 0.16015 0.16019 0.16041 Eigenvalues --- 0.16072 0.16131 0.16342 0.16673 0.16830 Eigenvalues --- 0.17159 0.18858 0.19219 0.19352 0.19651 Eigenvalues --- 0.19790 0.20689 0.20922 0.22616 0.23472 Eigenvalues --- 0.23486 0.23512 0.23555 0.24056 0.24411 Eigenvalues --- 0.24792 0.24922 0.24948 0.24985 0.24996 Eigenvalues --- 0.25003 0.25044 0.25082 0.25225 0.25609 Eigenvalues --- 0.25810 0.25854 0.27079 0.27261 0.27328 Eigenvalues --- 0.28282 0.28374 0.28750 0.29048 0.29085 Eigenvalues --- 0.29842 0.29897 0.30213 0.30410 0.30489 Eigenvalues --- 0.30644 0.30698 0.30833 0.31391 0.31418 Eigenvalues --- 0.31492 0.31618 0.31898 0.31938 0.32047 Eigenvalues --- 0.32173 0.32280 0.32807 0.33462 0.33560 Eigenvalues --- 0.33692 0.33787 0.33803 0.33842 0.34002 Eigenvalues --- 0.34027 0.34104 0.34118 0.34155 0.34157 Eigenvalues --- 0.34194 0.34209 0.34222 0.34237 0.34253 Eigenvalues --- 0.34259 0.34266 0.34273 0.34278 0.34307 Eigenvalues --- 0.34314 0.34325 0.34336 0.34376 0.34392 Eigenvalues --- 0.34405 0.34411 0.34439 0.34462 0.34468 Eigenvalues --- 0.34475 0.34479 0.34492 0.34562 0.34597 Eigenvalues --- 0.34662 0.34768 0.34814 0.34833 0.34854 Eigenvalues --- 0.34887 0.34921 0.34929 0.35103 0.35317 Eigenvalues --- 0.35947 0.36331 0.37715 0.38313 0.39680 Eigenvalues --- 0.40268 0.41296 0.42300 0.42797 0.44112 Eigenvalues --- 0.44147 0.45016 0.45512 0.46394 0.46660 Eigenvalues --- 0.46753 0.47013 0.47475 0.54284 0.55822 Eigenvalues --- 0.58286 0.59526 0.62201 0.82855 1.01172 Eigenvalues --- 1.03096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.24713507D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79762 0.24615 -0.07032 0.01984 0.00671 Iteration 1 RMS(Cart)= 0.00914425 RMS(Int)= 0.00001230 Iteration 2 RMS(Cart)= 0.00005263 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82513 -0.00003 0.00001 -0.00004 -0.00003 2.82510 R2 2.82803 -0.00018 -0.00006 -0.00001 -0.00007 2.82796 R3 2.84493 -0.00025 -0.00018 0.00025 0.00007 2.84500 R4 3.93370 0.00016 -0.00010 0.00079 0.00069 3.93438 R5 2.80001 0.00009 0.00002 0.00006 0.00009 2.80009 R6 2.81954 0.00012 -0.00001 0.00041 0.00039 2.81994 R7 2.81645 0.00005 0.00007 -0.00013 -0.00006 2.81638 R8 4.21753 0.00002 0.00008 -0.00048 -0.00040 4.21713 R9 2.50517 0.00021 0.00019 -0.00055 -0.00036 2.50481 R10 3.42175 -0.00001 -0.00006 0.00014 0.00007 3.42183 R11 2.52608 0.00014 -0.00001 0.00003 0.00003 2.52611 R12 3.39344 0.00053 0.00004 0.00067 0.00071 3.39414 R13 2.67258 0.00019 0.00001 0.00006 0.00006 2.67264 R14 2.66049 0.00001 -0.00001 -0.00007 -0.00008 2.66041 R15 2.62298 -0.00002 -0.00001 0.00004 0.00003 2.62301 R16 2.84254 0.00002 -0.00004 0.00016 0.00012 2.84266 R17 2.05844 0.00001 0.00000 -0.00001 -0.00001 2.05843 R18 2.64677 -0.00006 0.00000 -0.00005 -0.00005 2.64672 R19 2.62440 0.00001 -0.00002 0.00012 0.00010 2.62450 R20 2.85182 0.00001 0.00000 0.00000 0.00001 2.85183 R21 2.05922 -0.00003 -0.00001 -0.00003 -0.00004 2.05919 R22 2.64386 -0.00003 0.00003 -0.00010 -0.00007 2.64379 R23 2.85751 0.00002 -0.00002 0.00009 0.00007 2.85758 R24 2.06787 -0.00003 0.00003 0.00007 0.00010 2.06797 R25 2.07394 -0.00009 -0.00008 0.00014 0.00006 2.07399 R26 2.06817 0.00000 0.00001 -0.00004 -0.00003 2.06814 R27 2.89036 0.00003 0.00004 0.00031 0.00035 2.89071 R28 2.89522 0.00006 0.00008 -0.00008 0.00001 2.89523 R29 2.06381 0.00000 0.00000 0.00001 0.00001 2.06382 R30 2.08271 0.00001 0.00000 0.00002 0.00002 2.08273 R31 2.90531 0.00004 0.00008 -0.00002 0.00005 2.90537 R32 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R33 2.06858 0.00000 0.00000 0.00001 0.00001 2.06858 R34 2.07298 -0.00003 -0.00001 -0.00001 -0.00002 2.07295 R35 2.07575 -0.00001 -0.00001 0.00001 0.00000 2.07575 R36 2.06712 -0.00017 -0.00004 -0.00007 -0.00011 2.06701 R37 2.05675 0.00005 -0.00009 0.00028 0.00019 2.05695 R38 2.05988 0.00009 0.00008 -0.00003 0.00005 2.05993 R39 2.90953 0.00006 0.00001 0.00001 0.00002 2.90954 R40 2.06465 -0.00011 0.00000 -0.00023 -0.00023 2.06442 R41 2.06486 0.00003 0.00002 0.00000 0.00001 2.06487 R42 2.90845 -0.00002 0.00005 -0.00010 -0.00005 2.90840 R43 2.06674 0.00001 0.00000 0.00003 0.00003 2.06677 R44 2.06767 -0.00004 -0.00002 0.00000 -0.00002 2.06765 R45 2.06521 -0.00001 0.00001 -0.00005 -0.00003 2.06517 R46 2.05833 0.00003 -0.00001 -0.00006 -0.00007 2.05826 R47 2.90632 0.00002 0.00004 -0.00026 -0.00022 2.90610 R48 2.06617 -0.00003 -0.00001 0.00000 -0.00002 2.06616 R49 2.06129 -0.00009 0.00001 -0.00013 -0.00013 2.06116 R50 2.89283 0.00001 -0.00006 0.00017 0.00011 2.89294 R51 2.05862 -0.00006 0.00002 -0.00015 -0.00013 2.05849 R52 2.07682 -0.00002 0.00000 -0.00005 -0.00005 2.07678 R53 2.07837 0.00000 0.00000 -0.00002 -0.00002 2.07834 R54 2.07108 -0.00003 -0.00001 -0.00001 -0.00002 2.07106 R55 2.83847 0.00006 0.00007 -0.00022 -0.00015 2.83833 R56 2.63506 -0.00002 -0.00002 0.00007 0.00004 2.63510 R57 2.64910 0.00007 0.00005 -0.00022 -0.00017 2.64893 R58 2.05860 -0.00002 0.00000 -0.00002 -0.00003 2.05857 R59 2.63383 0.00003 0.00001 0.00001 0.00002 2.63385 R60 2.64484 -0.00005 -0.00002 0.00001 -0.00001 2.64483 R61 2.85241 0.00001 0.00000 0.00001 0.00001 2.85242 R62 2.05802 0.00000 0.00000 0.00001 0.00001 2.05803 R63 2.63300 0.00002 0.00001 -0.00002 -0.00001 2.63300 R64 2.66019 0.00014 0.00002 -0.00001 0.00001 2.66020 R65 2.84278 0.00003 0.00001 0.00004 0.00004 2.84282 R66 2.06888 -0.00001 0.00000 -0.00002 -0.00002 2.06886 R67 2.06916 0.00000 0.00000 0.00000 0.00000 2.06917 R68 2.07326 0.00001 0.00000 0.00000 0.00000 2.07326 R69 2.06999 0.00001 0.00001 -0.00001 0.00000 2.06999 R70 2.06763 0.00000 0.00001 -0.00003 -0.00002 2.06761 R71 2.07132 -0.00016 -0.00003 -0.00006 -0.00008 2.07124 R72 2.61040 0.00024 0.00002 0.00000 0.00002 2.61042 R73 3.31456 0.00016 0.00024 0.00020 0.00044 3.31500 R74 2.89669 0.00025 -0.00014 0.00059 0.00045 2.89714 R75 2.89034 -0.00002 -0.00001 0.00032 0.00032 2.89065 R76 2.08894 -0.00008 0.00009 -0.00049 -0.00040 2.08854 R77 2.28529 -0.00035 -0.00012 0.00017 0.00004 2.28533 R78 2.52904 -0.00023 -0.00003 -0.00006 -0.00009 2.52894 R79 2.68694 0.00041 -0.00005 0.00039 0.00034 2.68727 R80 2.88121 0.00011 0.00003 -0.00028 -0.00025 2.88096 R81 2.88701 0.00005 -0.00019 0.00103 0.00084 2.88785 R82 2.07065 -0.00004 0.00011 -0.00036 -0.00025 2.07040 R83 2.27816 0.00012 -0.00002 0.00013 0.00010 2.27827 R84 2.51203 0.00032 -0.00001 0.00040 0.00038 2.51241 R85 2.74457 -0.00014 -0.00006 -0.00002 -0.00008 2.74449 R86 2.06686 -0.00002 0.00002 -0.00011 -0.00009 2.06677 R87 2.86791 -0.00005 0.00001 -0.00013 -0.00011 2.86780 R88 2.87377 -0.00001 -0.00001 -0.00002 -0.00003 2.87374 R89 2.06793 0.00000 0.00000 -0.00001 -0.00001 2.06792 R90 2.06697 -0.00001 -0.00001 0.00001 0.00000 2.06697 R91 2.06885 0.00000 0.00001 -0.00001 0.00000 2.06885 R92 2.06912 0.00002 0.00001 0.00003 0.00004 2.06916 R93 2.06606 0.00001 0.00000 0.00004 0.00003 2.06609 R94 2.06865 -0.00003 -0.00002 0.00002 0.00000 2.06865 R95 2.06607 -0.00023 -0.00008 -0.00013 -0.00021 2.06586 R96 2.06762 -0.00004 0.00002 -0.00019 -0.00017 2.06745 R97 2.06793 -0.00001 0.00000 0.00002 0.00002 2.06795 R98 2.06338 0.00005 0.00006 0.00000 0.00006 2.06344 R99 2.06140 0.00007 0.00001 0.00022 0.00023 2.06163 R100 2.06428 0.00000 0.00009 -0.00018 -0.00009 2.06419 A1 1.90797 -0.00003 0.00013 -0.00037 -0.00023 1.90774 A2 1.85270 0.00007 0.00005 0.00014 0.00018 1.85288 A3 1.97254 -0.00004 0.00022 -0.00121 -0.00099 1.97155 A4 1.89309 -0.00012 -0.00019 -0.00037 -0.00056 1.89253 A5 1.88894 0.00006 -0.00004 -0.00031 -0.00035 1.88859 A6 1.94703 0.00005 -0.00018 0.00212 0.00194 1.94897 A7 1.82365 -0.00003 -0.00005 0.00060 0.00055 1.82419 A8 1.99538 0.00008 0.00008 -0.00091 -0.00083 1.99455 A9 1.84375 -0.00002 0.00015 0.00003 0.00018 1.84393 A10 1.86224 -0.00012 -0.00005 -0.00087 -0.00091 1.86133 A11 2.01521 0.00010 -0.00002 0.00045 0.00043 2.01565 A12 1.92559 0.00000 -0.00010 0.00066 0.00056 1.92615 A13 2.24049 -0.00005 -0.00040 0.00157 0.00118 2.24166 A14 2.13209 0.00032 0.00015 0.00115 0.00131 2.13340 A15 2.06581 0.00008 -0.00005 0.00011 0.00006 2.06588 A16 2.14080 -0.00003 0.00003 -0.00016 -0.00013 2.14066 A17 2.07656 -0.00005 0.00001 0.00005 0.00006 2.07662 A18 2.08487 0.00002 0.00001 0.00000 0.00001 2.08489 A19 2.07115 0.00008 0.00001 -0.00006 -0.00005 2.07110 A20 2.12631 -0.00010 0.00000 0.00004 0.00004 2.12635 A21 2.06992 0.00002 0.00000 0.00003 0.00003 2.06996 A22 2.13541 -0.00002 -0.00001 -0.00007 -0.00009 2.13532 A23 2.07784 0.00000 0.00001 0.00004 0.00005 2.07789 A24 2.05061 0.00002 0.00000 0.00003 0.00004 2.05064 A25 2.10804 -0.00001 -0.00001 -0.00001 -0.00001 2.10803 A26 2.12452 -0.00001 0.00001 -0.00003 -0.00002 2.12450 A27 2.08205 -0.00002 0.00000 0.00001 0.00000 2.08205 A28 2.13074 0.00006 0.00002 0.00002 0.00004 2.13078 A29 2.07033 -0.00004 -0.00002 -0.00003 -0.00005 2.07028 A30 2.08802 -0.00002 -0.00003 -0.00004 -0.00007 2.08796 A31 2.14390 0.00006 0.00005 -0.00027 -0.00023 2.14367 A32 2.04969 -0.00005 -0.00002 0.00025 0.00024 2.04993 A33 1.95104 0.00001 -0.00008 0.00015 0.00007 1.95111 A34 1.92993 -0.00003 0.00010 -0.00048 -0.00037 1.92956 A35 1.93903 0.00001 -0.00005 0.00021 0.00016 1.93919 A36 1.85181 0.00000 0.00006 -0.00010 -0.00004 1.85177 A37 1.90224 -0.00001 -0.00014 0.00052 0.00038 1.90262 A38 1.88666 0.00002 0.00011 -0.00032 -0.00020 1.88645 A39 1.92198 0.00003 -0.00003 0.00078 0.00074 1.92273 A40 1.84953 -0.00006 -0.00001 -0.00010 -0.00010 1.84943 A41 1.87427 0.00000 0.00000 -0.00047 -0.00047 1.87379 A42 1.98850 0.00010 0.00011 0.00029 0.00040 1.98890 A43 1.88093 -0.00003 0.00002 -0.00037 -0.00035 1.88058 A44 1.94570 -0.00004 -0.00009 -0.00015 -0.00024 1.94546 A45 1.92173 0.00005 -0.00003 0.00030 0.00027 1.92200 A46 1.90596 -0.00001 -0.00001 -0.00052 -0.00053 1.90543 A47 1.81170 -0.00002 0.00006 0.00024 0.00030 1.81200 A48 1.87513 0.00000 0.00002 -0.00045 -0.00044 1.87469 A49 2.04680 0.00001 -0.00005 0.00090 0.00085 2.04765 A50 1.89927 -0.00003 0.00002 -0.00054 -0.00052 1.89874 A51 1.94244 0.00005 0.00003 0.00007 0.00010 1.94255 A52 1.94354 -0.00003 -0.00003 0.00000 -0.00002 1.94351 A53 1.94556 -0.00005 -0.00002 -0.00014 -0.00015 1.94540 A54 1.88100 -0.00001 -0.00003 0.00008 0.00005 1.88106 A55 1.86949 0.00001 0.00000 0.00005 0.00005 1.86954 A56 1.87834 0.00003 0.00004 -0.00007 -0.00003 1.87831 A57 2.00398 -0.00001 -0.00014 -0.00009 -0.00023 2.00376 A58 1.88811 -0.00002 0.00005 0.00018 0.00022 1.88834 A59 1.87200 0.00007 0.00007 0.00004 0.00011 1.87211 A60 1.90185 0.00005 0.00000 0.00013 0.00013 1.90198 A61 1.92547 -0.00006 0.00005 -0.00011 -0.00005 1.92542 A62 1.86735 -0.00004 -0.00002 -0.00016 -0.00018 1.86717 A63 1.90731 -0.00002 0.00001 0.00055 0.00056 1.90787 A64 1.88131 -0.00011 -0.00012 -0.00083 -0.00095 1.88036 A65 1.88014 0.00004 0.00003 -0.00012 -0.00009 1.88005 A66 1.87217 0.00005 -0.00001 0.00049 0.00048 1.87265 A67 1.95816 0.00005 0.00003 0.00055 0.00058 1.95874 A68 1.96298 -0.00002 0.00004 -0.00066 -0.00062 1.96236 A69 1.91658 0.00002 -0.00007 0.00027 0.00020 1.91678 A70 1.94183 0.00003 0.00002 -0.00002 0.00000 1.94183 A71 1.84633 -0.00006 0.00000 0.00001 0.00001 1.84634 A72 1.87364 -0.00004 0.00002 -0.00039 -0.00036 1.87328 A73 1.94537 0.00006 0.00008 -0.00002 0.00005 1.94543 A74 1.94106 -0.00001 -0.00004 0.00016 0.00012 1.94118 A75 1.83250 0.00001 0.00007 -0.00006 0.00000 1.83251 A76 1.94577 0.00001 -0.00002 0.00032 0.00030 1.94608 A77 1.91546 0.00001 0.00001 -0.00007 -0.00006 1.91540 A78 1.96813 0.00001 -0.00001 0.00004 0.00003 1.96815 A79 1.93450 -0.00005 -0.00006 -0.00021 -0.00027 1.93423 A80 1.86822 0.00001 0.00001 -0.00002 -0.00001 1.86821 A81 1.93519 -0.00002 -0.00007 -0.00006 -0.00013 1.93506 A82 1.94954 0.00001 0.00011 0.00025 0.00036 1.94990 A83 1.83134 0.00003 0.00010 -0.00005 0.00005 1.83139 A84 1.87597 -0.00001 -0.00009 0.00006 -0.00004 1.87594 A85 1.97675 -0.00006 -0.00008 -0.00015 -0.00024 1.97651 A86 1.89604 0.00005 0.00004 -0.00004 0.00001 1.89604 A87 1.95105 -0.00003 -0.00003 -0.00023 -0.00026 1.95079 A88 1.92748 0.00003 0.00002 0.00007 0.00009 1.92757 A89 1.82948 -0.00001 0.00003 -0.00003 -0.00001 1.82947 A90 1.89184 -0.00002 0.00002 0.00002 0.00004 1.89188 A91 1.92792 0.00001 0.00005 -0.00021 -0.00015 1.92777 A92 1.93628 0.00001 -0.00009 0.00038 0.00029 1.93657 A93 1.86757 0.00002 -0.00008 0.00080 0.00072 1.86829 A94 1.90165 0.00004 -0.00007 0.00043 0.00036 1.90201 A95 1.88331 -0.00004 0.00003 -0.00051 -0.00048 1.88283 A96 1.98255 -0.00002 -0.00006 0.00017 0.00011 1.98266 A97 1.92353 0.00002 0.00007 -0.00038 -0.00031 1.92321 A98 1.90247 -0.00001 0.00011 -0.00051 -0.00041 1.90206 A99 1.89233 -0.00008 -0.00001 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D175 -2.31993 -0.00005 0.00128 -0.00501 -0.00373 -2.32366 D176 -0.23345 -0.00003 0.00121 -0.00454 -0.00334 -0.23679 D177 -0.25761 0.00000 0.00134 -0.00474 -0.00341 -0.26102 D178 1.85023 -0.00002 0.00135 -0.00482 -0.00347 1.84676 D179 -2.34647 0.00001 0.00127 -0.00435 -0.00308 -2.34955 D180 -2.34059 0.00002 0.00148 -0.00469 -0.00321 -2.34380 D181 -0.23274 0.00000 0.00149 -0.00477 -0.00327 -0.23602 D182 1.85373 0.00003 0.00142 -0.00430 -0.00289 1.85085 D183 -0.18221 0.00002 -0.00121 0.00596 0.00475 -0.17746 D184 -2.28150 -0.00003 -0.00104 0.00477 0.00373 -2.27776 D185 1.86116 -0.00001 -0.00119 0.00561 0.00442 1.86558 D186 -2.28647 0.00005 -0.00122 0.00636 0.00514 -2.28133 D187 1.89743 0.00000 -0.00105 0.00517 0.00413 1.90155 D188 -0.24310 0.00003 -0.00120 0.00601 0.00481 -0.23829 D189 1.89837 0.00005 -0.00121 0.00622 0.00501 1.90338 D190 -0.20092 0.00001 -0.00104 0.00503 0.00399 -0.19693 D191 -2.34145 0.00003 -0.00119 0.00587 0.00468 -2.33677 D192 2.22082 0.00010 0.00031 0.00013 0.00044 2.22127 D193 -1.00636 0.00005 0.00006 -0.00015 -0.00009 -1.00646 D194 0.03860 -0.00001 0.00015 0.00016 0.00031 0.03891 D195 3.09460 -0.00006 -0.00010 -0.00013 -0.00023 3.09437 D196 -1.99891 0.00005 0.00022 0.00023 0.00045 -1.99846 D197 1.05709 0.00000 -0.00004 -0.00006 -0.00009 1.05700 D198 -0.09834 -0.00007 -0.00022 -0.00045 -0.00067 -0.09901 D199 3.03323 -0.00010 -0.00030 -0.00040 -0.00071 3.03252 D200 3.13078 -0.00002 0.00004 -0.00014 -0.00010 3.13068 D201 -0.02084 -0.00004 -0.00005 -0.00009 -0.00014 -0.02098 D202 0.17116 0.00011 0.00010 0.00088 0.00097 0.17213 D203 -3.01135 0.00016 0.00043 0.00113 0.00156 -3.00980 D204 -3.05426 0.00007 -0.00015 0.00060 0.00045 -3.05381 D205 0.04641 0.00012 0.00018 0.00085 0.00103 0.04744 D206 -0.01310 -0.00004 -0.00006 -0.00051 -0.00057 -0.01367 D207 -3.12288 0.00000 0.00007 -0.00020 -0.00012 -3.12300 D208 3.11841 -0.00006 -0.00015 -0.00045 -0.00060 3.11780 D209 0.00863 -0.00002 -0.00001 -0.00014 -0.00015 0.00848 D210 -3.13310 0.00005 0.00016 0.00031 0.00048 -3.13263 D211 0.02238 0.00004 0.00005 0.00035 0.00040 0.02278 D212 -0.02323 0.00002 0.00003 0.00001 0.00003 -0.02319 D213 3.13226 0.00000 -0.00009 0.00005 -0.00005 3.13222 D214 -0.47447 -0.00002 0.00003 -0.00004 -0.00001 -0.47448 D215 -2.57851 -0.00002 0.00005 -0.00011 -0.00006 -2.57857 D216 1.61762 -0.00001 0.00003 0.00009 0.00012 1.61774 D217 2.69992 0.00002 0.00017 0.00028 0.00045 2.70037 D218 0.59588 0.00001 0.00019 0.00021 0.00040 0.59627 D219 -1.49118 0.00003 0.00017 0.00041 0.00058 -1.49060 D220 0.00260 0.00004 0.00008 0.00039 0.00047 0.00307 D221 3.10843 0.00009 0.00018 0.00110 0.00128 3.10972 D222 -3.12514 0.00002 -0.00003 0.00043 0.00039 -3.12475 D223 -0.01931 0.00008 0.00006 0.00114 0.00120 -0.01811 D224 3.06308 -0.00007 0.00013 -0.00072 -0.00058 3.06250 D225 -0.03708 -0.00012 -0.00020 -0.00098 -0.00118 -0.03826 D226 -0.04373 -0.00012 0.00004 -0.00141 -0.00137 -0.04510 D227 3.13930 -0.00016 -0.00029 -0.00168 -0.00197 3.13733 D228 2.21849 -0.00006 0.00026 -0.00278 -0.00252 2.21597 D229 0.10830 0.00000 0.00029 -0.00250 -0.00221 0.10609 D230 -1.99662 -0.00004 0.00028 -0.00286 -0.00258 -1.99920 D231 -0.95931 -0.00001 0.00036 -0.00206 -0.00170 -0.96101 D232 -3.06949 0.00005 0.00038 -0.00177 -0.00139 -3.07088 D233 1.10877 0.00001 0.00038 -0.00214 -0.00176 1.10701 D234 -1.21444 -0.00036 -0.00102 -0.00743 -0.00845 -1.22289 D235 1.00508 -0.00023 -0.00090 -0.00701 -0.00791 0.99718 D236 3.08107 -0.00030 -0.00116 -0.00666 -0.00782 3.07325 D237 1.99089 -0.00007 -0.00093 0.00586 0.00493 1.99582 D238 -2.95971 0.00005 -0.00148 0.00874 0.00726 -2.95245 D239 0.38237 -0.00001 -0.00095 0.00660 0.00565 0.38802 D240 -1.43891 -0.00007 -0.00141 0.00874 0.00733 -1.43158 D241 2.82138 -0.00008 0.00293 -0.00119 0.00174 2.82312 D242 -0.41048 -0.00016 0.00061 0.00315 0.00376 -0.40672 D243 0.57689 0.00012 0.00309 -0.00217 0.00092 0.57781 D244 -2.65497 0.00004 0.00076 0.00218 0.00294 -2.65203 D245 -1.42696 0.00004 0.00323 -0.00188 0.00134 -1.42562 D246 1.62436 -0.00004 0.00090 0.00246 0.00337 1.62772 D247 3.05643 -0.00014 -0.00026 -0.00084 -0.00110 3.05533 D248 -1.11799 -0.00012 -0.00017 -0.00092 -0.00109 -1.11908 D249 0.96138 -0.00019 -0.00031 -0.00114 -0.00144 0.95994 D250 -0.96643 0.00015 -0.00013 -0.00093 -0.00105 -0.96748 D251 1.14234 0.00017 -0.00003 -0.00101 -0.00104 1.14130 D252 -3.06148 0.00010 -0.00017 -0.00122 -0.00139 -3.06287 D253 0.98274 -0.00003 -0.00021 -0.00121 -0.00142 0.98131 D254 3.09150 0.00000 -0.00011 -0.00129 -0.00141 3.09009 D255 -1.11231 -0.00008 -0.00025 -0.00151 -0.00176 -1.11407 D256 -3.09837 0.00032 0.00153 -0.00167 -0.00014 -3.09851 D257 -0.04617 0.00030 -0.00070 0.00257 0.00187 -0.04431 D258 2.74233 0.00012 0.00094 0.00205 0.00299 2.74532 D259 -1.39508 -0.00002 0.00123 0.00080 0.00203 -1.39305 D260 0.71661 0.00021 0.00162 0.00146 0.00308 0.71969 D261 0.07643 0.00013 -0.00277 0.00836 0.00559 0.08202 D262 -3.07295 0.00027 -0.00024 0.00545 0.00521 -3.06773 D263 -2.05632 -0.00029 -0.00331 0.00742 0.00411 -2.05221 D264 1.07749 -0.00015 -0.00078 0.00452 0.00374 1.08122 D265 2.11841 -0.00006 -0.00309 0.00920 0.00611 2.12452 D266 -1.03097 0.00008 -0.00056 0.00630 0.00574 -1.02523 D267 -0.97626 -0.00003 -0.00013 0.00191 0.00178 -0.97448 D268 1.10458 0.00018 0.00017 0.00309 0.00325 1.10783 D269 -3.09203 0.00006 0.00009 0.00236 0.00246 -3.08957 D270 1.10602 -0.00001 0.00007 0.00253 0.00260 1.10862 D271 -3.09632 0.00020 0.00036 0.00371 0.00407 -3.09225 D272 -1.00975 0.00008 0.00029 0.00299 0.00327 -1.00647 D273 -3.08529 -0.00020 -0.00049 0.00085 0.00036 -3.08493 D274 -1.00445 0.00000 -0.00020 0.00203 0.00183 -1.00262 D275 1.08212 -0.00012 -0.00027 0.00130 0.00103 1.08316 D276 -3.12588 -0.00007 -0.00187 0.00312 0.00125 -3.12463 D277 0.00803 0.00006 0.00063 0.00025 0.00088 0.00891 D278 0.62128 0.00002 0.00049 -0.00107 -0.00058 0.62070 D279 2.68144 0.00000 0.00049 -0.00104 -0.00055 2.68089 D280 -1.46286 -0.00001 0.00048 -0.00117 -0.00069 -1.46355 D281 -3.11244 -0.00002 0.00011 -0.00106 -0.00095 -3.11339 D282 -1.02294 -0.00001 0.00014 -0.00113 -0.00099 -1.02393 D283 1.08305 0.00000 0.00015 -0.00096 -0.00081 1.08224 D284 -1.08930 -0.00002 0.00009 -0.00082 -0.00073 -1.09003 D285 1.00020 -0.00002 0.00012 -0.00089 -0.00077 0.99943 D286 3.10619 0.00000 0.00013 -0.00072 -0.00059 3.10560 D287 1.07776 0.00001 0.00012 -0.00063 -0.00051 1.07725 D288 -3.11592 0.00001 0.00015 -0.00070 -0.00055 -3.11647 D289 -1.00994 0.00002 0.00015 -0.00052 -0.00037 -1.01030 D290 -1.05140 0.00001 0.00068 -0.00094 -0.00025 -1.05166 D291 1.06118 0.00001 0.00068 -0.00102 -0.00034 1.06084 D292 -3.13551 0.00001 0.00073 -0.00114 -0.00040 -3.13591 D293 -3.10579 0.00001 0.00070 -0.00106 -0.00036 -3.10616 D294 -0.99321 0.00000 0.00070 -0.00115 -0.00045 -0.99367 D295 1.09328 0.00000 0.00075 -0.00126 -0.00051 1.09277 D296 1.00645 0.00001 0.00069 -0.00114 -0.00045 1.00600 D297 3.11903 0.00000 0.00068 -0.00122 -0.00054 3.11849 D298 -1.07766 0.00000 0.00074 -0.00134 -0.00060 -1.07826 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.047074 0.001800 NO RMS Displacement 0.009172 0.001200 NO Predicted change in Energy=-1.599796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 12:19:46 2015, MaxMem= 5426380800 cpu: 7.6 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.52D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.602014 -0.494549 -1.043057 2 7 0 -1.441884 -2.678166 0.510294 3 8 0 -0.150314 1.083669 1.098074 4 8 0 -2.502367 -0.229656 1.509399 5 6 0 -0.475410 2.129929 0.352036 6 6 0 -0.246130 3.424377 0.873650 7 6 0 -0.556995 4.535899 0.102596 8 1 0 -0.381000 5.526247 0.520634 9 6 0 -1.094100 4.427304 -1.186343 10 6 0 -1.317454 3.149417 -1.682285 11 1 0 -1.741964 3.030948 -2.678852 12 6 0 -1.028813 2.001732 -0.936099 13 6 0 0.277673 3.554175 2.277790 14 1 0 1.152856 2.918911 2.445222 15 1 0 -0.478643 3.227585 3.002948 16 6 0 -1.051137 -1.738975 -1.739226 17 6 0 -0.862571 -2.951474 -0.825846 18 1 0 0.541299 4.591610 2.505769 19 6 0 -1.407871 5.659850 -1.998643 20 1 0 -2.055653 6.348241 -1.443630 21 1 0 -1.916488 5.402535 -2.933174 22 1 0 -0.496432 6.212457 -2.257919 23 6 0 -1.407063 0.666423 -1.536537 24 1 0 -1.296323 0.721361 -2.628000 25 1 0 -2.458181 0.442515 -1.332963 26 6 0 0.833331 -0.283964 -1.445547 27 1 0 1.484452 -0.580560 -0.625255 28 1 0 0.980003 0.784244 -1.605752 29 6 0 1.088700 -1.109735 -2.719695 30 1 0 1.886163 -1.833983 -2.538153 31 1 0 1.409958 -0.472422 -3.547089 32 6 0 -0.244605 -1.808602 -3.039979 33 1 0 -0.111494 -2.841388 -3.374326 34 1 0 -0.779355 -1.280536 -3.835191 35 1 0 -2.120093 -1.634079 -1.936894 36 1 0 -1.397955 -3.797673 -1.286289 37 6 0 0.579843 -3.386146 -0.518822 38 1 0 0.975784 -4.015211 -1.319954 39 1 0 1.245457 -2.530212 -0.415587 40 6 0 0.495885 -4.109542 0.835655 41 1 0 0.594626 -5.192673 0.723752 42 1 0 1.283465 -3.759317 1.504031 43 6 0 -0.887602 -3.752443 1.385224 44 1 0 -0.869389 -3.396705 2.414647 45 1 0 -1.557827 -4.620872 1.318956 46 6 0 -2.925922 -2.800926 0.571572 47 1 0 -3.219943 -3.724886 0.052499 48 1 0 -3.155961 -2.936801 1.634465 49 6 0 -3.742536 -1.642218 0.075109 50 6 0 -4.750246 -1.800885 -0.875575 51 1 0 -4.892544 -2.775416 -1.341109 52 6 0 -5.581387 -0.739019 -1.228073 53 6 0 -5.382744 0.487892 -0.584589 54 1 0 -6.028572 1.326329 -0.841472 55 6 0 -4.380357 0.687830 0.362297 56 6 0 -3.534767 -0.392993 0.676094 57 6 0 -6.688241 -0.914026 -2.239330 58 1 0 -6.457615 -1.715368 -2.948718 59 1 0 -6.854021 0.005573 -2.810103 60 1 0 -7.637244 -1.169725 -1.751792 61 6 0 -4.151658 2.022632 1.017349 62 1 0 -4.150106 1.927945 2.108639 63 1 0 -4.927203 2.738849 0.729793 64 1 0 -3.176808 2.436503 0.735026 65 8 0 0.325241 -1.333686 2.140855 66 6 0 1.099630 -0.759693 3.130325 67 6 0 2.245692 0.118019 2.614031 68 8 0 2.819732 0.939742 3.290616 69 8 0 2.623135 -0.188811 1.367302 70 6 0 3.717901 0.539334 0.825545 71 6 0 4.303586 -0.327085 -0.283737 72 8 0 3.852053 -1.376063 -0.670068 73 8 0 5.392922 0.254742 -0.776101 74 6 0 6.099191 -0.397437 -1.864717 75 1 0 5.348638 -0.875500 -2.500545 76 6 0 6.808737 0.710274 -2.621389 77 1 0 7.341168 0.286793 -3.478516 78 1 0 6.091886 1.450191 -2.988858 79 1 0 7.535150 1.214767 -1.976119 80 6 0 7.045173 -1.443567 -1.296111 81 1 0 7.776885 -0.974774 -0.629966 82 1 0 6.495345 -2.208052 -0.740574 83 1 0 7.583951 -1.933683 -2.113319 84 13 0 -0.812774 -0.599992 1.025548 85 6 0 0.274252 0.007430 4.164810 86 1 0 0.902423 0.375884 4.980125 87 1 0 -0.224963 0.857110 3.689657 88 1 0 -0.484676 -0.665758 4.575139 89 6 0 3.280820 1.914452 0.322196 90 1 0 2.473058 1.824486 -0.407004 91 1 0 2.918005 2.507329 1.163070 92 1 0 4.127154 2.431228 -0.135871 93 1 0 1.629042 -1.574818 3.656423 94 1 0 4.486968 0.660730 1.596365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1033985 0.0600822 0.0526734 Leave Link 202 at Sun May 3 12:19:46 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.9400836939 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1152318602 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.8248518337 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5221 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.30D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 424 GePol: Fraction of low-weight points (<1% of avg) = 8.12% GePol: Cavity surface area = 667.862 Ang**2 GePol: Cavity volume = 858.613 Ang**3 Leave Link 301 at Sun May 3 12:19:46 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 784 786 787 788 788 NAtAll= 94 94. Leave Link 302 at Sun May 3 12:19:49 2015, MaxMem= 5426380800 cpu: 29.1 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 12:19:49 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25511761268 Leave Link 401 at Sun May 3 12:20:07 2015, MaxMem= 5426380800 cpu: 218.1 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62675181366 DIIS: error= 3.18D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62675181366 IErMin= 1 ErrMin= 3.18D-04 ErrMax= 3.18D-04 EMaxC= 1.00D-01 BMatC= 3.13D-04 BMatP= 3.13D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=6.37D-03 OVMax= 2.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62727618194 Delta-E= -0.000524368283 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62727618194 IErMin= 2 ErrMin= 7.54D-05 ErrMax= 7.54D-05 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 3.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D+00 0.119D+01 Coeff: -0.188D+00 0.119D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=1.02D-03 DE=-5.24D-04 OVMax= 7.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.08D-06 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62730758919 Delta-E= -0.000031407255 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62730758919 IErMin= 3 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.528D-01 0.256D+00 0.797D+00 Coeff: -0.528D-01 0.256D+00 0.797D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=2.65D-04 DE=-3.14D-05 OVMax= 1.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.17D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62730864540 Delta-E= -0.000001056211 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62730864540 IErMin= 4 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.783D-02-0.910D-01 0.416D+00 0.668D+00 Coeff: 0.783D-02-0.910D-01 0.416D+00 0.668D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.65D-04 DE=-1.06D-06 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.96D-07 CP: 1.00D+00 1.17D+00 1.12D+00 9.62D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62730915621 Delta-E= -0.000000510807 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62730915621 IErMin= 5 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 5.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-02-0.512D-01 0.824D-01 0.229D+00 0.733D+00 Coeff: 0.652D-02-0.512D-01 0.824D-01 0.229D+00 0.733D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.69D-07 MaxDP=4.31D-05 DE=-5.11D-07 OVMax= 4.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.11D-07 CP: 1.00D+00 1.17D+00 1.16D+00 9.61D-01 8.64D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62730918773 Delta-E= -0.000000031523 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62730918773 IErMin= 6 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.870D-02-0.257D-01-0.173D-02 0.302D+00 0.733D+00 Coeff: 0.164D-02-0.870D-02-0.257D-01-0.173D-02 0.302D+00 0.733D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=3.25D-05 DE=-3.15D-08 OVMax= 2.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.90D-08 CP: 1.00D+00 1.17D+00 1.16D+00 9.92D-01 9.68D-01 CP: 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62730919466 Delta-E= -0.000000006930 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62730919466 IErMin= 7 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 9.56D-10 BMatP= 4.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.388D-03 0.513D-02-0.266D-01-0.410D-01 0.123D-01 0.334D+00 Coeff-Com: 0.717D+00 Coeff: -0.388D-03 0.513D-02-0.266D-01-0.410D-01 0.123D-01 0.334D+00 Coeff: 0.717D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=7.05D-06 DE=-6.93D-09 OVMax= 1.41D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 1.00D+00 1.17D+00 1.16D+00 9.99D-01 1.00D+00 CP: 1.19D+00 9.97D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62730919576 Delta-E= -0.000000001100 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62730919576 IErMin= 8 ErrMin= 4.23D-07 ErrMax= 4.23D-07 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 9.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-03 0.345D-02-0.614D-02-0.156D-01-0.435D-01 0.151D-01 Coeff-Com: 0.284D+00 0.763D+00 Coeff: -0.411D-03 0.345D-02-0.614D-02-0.156D-01-0.435D-01 0.151D-01 Coeff: 0.284D+00 0.763D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=2.16D-06 DE=-1.10D-09 OVMax= 7.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.17D+00 1.16D+00 1.00D+00 1.01D+00 CP: 1.23D+00 1.10D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62730919607 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62730919607 IErMin= 9 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04 0.189D-03 0.196D-02 0.164D-02-0.119D-01-0.415D-01 Coeff-Com: -0.298D-01 0.193D+00 0.886D+00 Coeff: -0.527D-04 0.189D-03 0.196D-02 0.164D-02-0.119D-01-0.415D-01 Coeff: -0.298D-01 0.193D+00 0.886D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.06D-06 DE=-3.09D-10 OVMax= 3.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.67D-09 CP: 1.00D+00 1.17D+00 1.16D+00 9.99D-01 1.01D+00 CP: 1.24D+00 1.16D+00 1.26D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62730919602 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2241.62730919607 IErMin=10 ErrMin= 6.44D-08 ErrMax= 6.44D-08 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-04-0.508D-03 0.193D-02 0.338D-02 0.193D-02-0.217D-01 Coeff-Com: -0.618D-01-0.449D-01 0.398D+00 0.724D+00 Coeff: 0.459D-04-0.508D-03 0.193D-02 0.338D-02 0.193D-02-0.217D-01 Coeff: -0.618D-01-0.449D-01 0.398D+00 0.724D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.54D-09 MaxDP=9.58D-07 DE= 5.28D-11 OVMax= 1.45D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62730920 A.U. after 10 cycles Convg = 0.5543D-08 -V/T = 2.0049 KE= 2.230698919627D+03 PE=-1.875758456666D+04 EE= 7.527433485999D+03 Leave Link 502 at Sun May 3 12:28:05 2015, MaxMem= 5426380800 cpu: 5669.4 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 220 Leave Link 701 at Sun May 3 12:28:23 2015, MaxMem= 5426380800 cpu: 222.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 12:28:23 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 12:31:48 2015, MaxMem= 5426380800 cpu: 2453.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 7.06505631D-01-1.96911914D+00-3.46762254D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000384243 -0.000115619 0.000148373 2 7 -0.000138329 0.000210165 -0.000089362 3 8 -0.000038561 -0.000258855 -0.000180702 4 8 0.000124884 0.000074730 -0.000001828 5 6 0.000095759 0.000142780 0.000179949 6 6 -0.000006053 0.000064871 -0.000046976 7 6 -0.000091533 -0.000010340 0.000044204 8 1 0.000039666 0.000008461 -0.000027926 9 6 -0.000014017 -0.000029390 -0.000000569 10 6 -0.000061318 -0.000005645 -0.000009789 11 1 -0.000018759 -0.000006257 -0.000013905 12 6 -0.000051712 -0.000029920 0.000111267 13 6 0.000109787 0.000007472 -0.000113989 14 1 0.000054662 0.000102462 -0.000010584 15 1 -0.000074788 0.000013146 0.000054188 16 6 0.000032142 -0.000109263 -0.000086852 17 6 0.000006277 -0.000107498 0.000049965 18 1 -0.000015503 0.000001889 -0.000004952 19 6 -0.000006650 0.000040715 -0.000040259 20 1 0.000005715 0.000010567 0.000011088 21 1 0.000008884 -0.000009893 -0.000008171 22 1 0.000011607 -0.000023759 -0.000018136 23 6 0.000035683 -0.000036307 -0.000101880 24 1 0.000053566 0.000000952 -0.000016117 25 1 -0.000089036 0.000040166 0.000028915 26 6 0.000067706 -0.000251224 -0.000099864 27 1 0.000021065 -0.000088257 -0.000014852 28 1 0.000003301 0.000102579 -0.000070475 29 6 0.000045299 -0.000035504 -0.000002450 30 1 -0.000016366 0.000038438 0.000018254 31 1 -0.000005345 0.000003356 0.000037471 32 6 0.000056733 0.000127941 0.000044854 33 1 -0.000032381 0.000006228 0.000003774 34 1 -0.000024105 -0.000016374 -0.000015307 35 1 0.000007308 0.000006863 0.000042429 36 1 0.000016420 0.000035949 0.000026235 37 6 0.000034537 0.000043818 0.000006233 38 1 0.000006440 -0.000014469 0.000007681 39 1 -0.000098083 0.000232541 -0.000019209 40 6 -0.000028389 0.000073764 -0.000073744 41 1 -0.000023998 0.000039864 0.000020431 42 1 0.000042373 -0.000117765 0.000043708 43 6 0.000124599 -0.000164360 -0.000000145 44 1 -0.000021479 0.000025289 0.000034870 45 1 -0.000043439 0.000001881 -0.000066399 46 6 0.000104803 -0.000022830 0.000018178 47 1 -0.000006781 -0.000015445 -0.000010038 48 1 0.000002219 0.000038458 0.000006806 49 6 0.000115821 -0.000030116 0.000074440 50 6 -0.000042733 -0.000027665 -0.000036620 51 1 -0.000010989 0.000013767 -0.000002351 52 6 -0.000018192 0.000020281 -0.000022134 53 6 0.000076240 -0.000014435 0.000050583 54 1 -0.000016998 0.000009719 -0.000006122 55 6 0.000004590 -0.000011956 -0.000104454 56 6 0.000021789 -0.000025376 -0.000066735 57 6 0.000002655 0.000001455 0.000007015 58 1 -0.000002711 0.000009060 -0.000000727 59 1 -0.000002319 0.000004605 -0.000002637 60 1 0.000003694 0.000007462 -0.000009676 61 6 -0.000044427 0.000076397 0.000054499 62 1 0.000025096 -0.000034109 -0.000009737 63 1 0.000006083 -0.000010995 0.000001249 64 1 0.000052603 0.000005636 -0.000062379 65 8 -0.000001550 -0.000187557 0.000449585 66 6 -0.000289761 0.000047218 0.000100389 67 6 -0.000057621 0.000047978 -0.000622001 68 8 -0.000048631 -0.000000315 0.000457340 69 8 0.000085855 -0.000303332 -0.000035988 70 6 -0.000002166 0.000400633 -0.000402557 71 6 0.000160143 0.000163200 0.000393761 72 8 0.000023355 -0.000104814 -0.000122160 73 8 -0.000226338 0.000019475 0.000074372 74 6 0.000005337 -0.000091792 -0.000143689 75 1 0.000026366 0.000041317 -0.000012812 76 6 0.000056066 0.000048017 -0.000028049 77 1 -0.000007851 -0.000004594 0.000006668 78 1 -0.000013525 -0.000003470 0.000012155 79 1 -0.000000897 -0.000012896 0.000001017 80 6 0.000000029 0.000022417 0.000078715 81 1 -0.000005137 0.000011328 -0.000018795 82 1 -0.000003643 -0.000002273 0.000009282 83 1 -0.000003083 -0.000007533 -0.000025139 84 13 0.000359033 0.000229425 0.000017795 85 6 -0.000043936 0.000050089 -0.000115173 86 1 0.000157101 -0.000011743 0.000106827 87 1 -0.000030731 -0.000083288 0.000022723 88 1 -0.000008818 -0.000031633 0.000069771 89 6 0.000160324 -0.000155495 -0.000130716 90 1 0.000060864 0.000058755 0.000090788 91 1 -0.000103397 0.000065642 0.000022482 92 1 -0.000100384 -0.000135826 0.000051991 93 1 -0.000094991 -0.000014618 -0.000023393 94 1 -0.000042781 -0.000074421 0.000056207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622001 RMS 0.000104209 Leave Link 716 at Sun May 3 12:31:48 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000696718 RMS 0.000082927 Search for a local minimum. Step number 18 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .82927D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.78D-05 DEPred=-1.60D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 4.44D-02 DXNew= 1.0868D+00 1.3320D-01 Trust test= 1.11D+00 RLast= 4.44D-02 DXMaxT set to 6.46D-01 ITU= 1 1 0 1 1 1 -1 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00153 0.00286 0.00368 0.00442 0.00471 Eigenvalues --- 0.00503 0.00528 0.00537 0.00588 0.00643 Eigenvalues --- 0.00664 0.00711 0.00739 0.00836 0.00937 Eigenvalues --- 0.00971 0.01058 0.01266 0.01435 0.01481 Eigenvalues --- 0.01516 0.01538 0.01547 0.01588 0.01600 Eigenvalues --- 0.01785 0.01958 0.02060 0.02103 0.02115 Eigenvalues --- 0.02127 0.02143 0.02146 0.02152 0.02170 Eigenvalues --- 0.02179 0.02200 0.02360 0.02435 0.02516 Eigenvalues --- 0.02559 0.02796 0.03040 0.03238 0.03557 Eigenvalues --- 0.03705 0.03965 0.04049 0.04090 0.04164 Eigenvalues --- 0.04209 0.04224 0.04301 0.04358 0.04557 Eigenvalues --- 0.04621 0.04813 0.04893 0.04956 0.05040 Eigenvalues --- 0.05072 0.05102 0.05206 0.05307 0.05366 Eigenvalues --- 0.05431 0.05541 0.05581 0.05617 0.05640 Eigenvalues --- 0.05665 0.05677 0.05690 0.05715 0.05754 Eigenvalues --- 0.05796 0.05826 0.05829 0.05849 0.05883 Eigenvalues --- 0.05983 0.06135 0.06405 0.06778 0.06941 Eigenvalues --- 0.07018 0.07068 0.07073 0.07080 0.07085 Eigenvalues --- 0.07113 0.07121 0.07136 0.07164 0.07178 Eigenvalues --- 0.07266 0.07293 0.07457 0.07555 0.07679 Eigenvalues --- 0.07726 0.07935 0.08327 0.08541 0.08623 Eigenvalues --- 0.08992 0.09324 0.09434 0.09658 0.09945 Eigenvalues --- 0.10172 0.10352 0.10779 0.11215 0.11399 Eigenvalues --- 0.11566 0.12199 0.13652 0.14147 0.15183 Eigenvalues --- 0.15856 0.15939 0.15976 0.15993 0.15994 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16014 0.16019 0.16041 Eigenvalues --- 0.16115 0.16163 0.16324 0.16783 0.16927 Eigenvalues --- 0.17191 0.18816 0.19164 0.19353 0.19697 Eigenvalues --- 0.20159 0.20705 0.21490 0.22775 0.23471 Eigenvalues --- 0.23481 0.23509 0.23552 0.24119 0.24422 Eigenvalues --- 0.24787 0.24922 0.24985 0.24988 0.25000 Eigenvalues --- 0.25018 0.25066 0.25112 0.25435 0.25712 Eigenvalues --- 0.25814 0.25966 0.27070 0.27203 0.27381 Eigenvalues --- 0.28250 0.28409 0.28873 0.29051 0.29250 Eigenvalues --- 0.29787 0.30176 0.30312 0.30436 0.30497 Eigenvalues --- 0.30645 0.30726 0.30855 0.31405 0.31420 Eigenvalues --- 0.31492 0.31702 0.31909 0.31937 0.32034 Eigenvalues --- 0.32177 0.32383 0.32809 0.33462 0.33635 Eigenvalues --- 0.33692 0.33782 0.33807 0.33853 0.34002 Eigenvalues --- 0.34027 0.34104 0.34126 0.34155 0.34157 Eigenvalues --- 0.34191 0.34208 0.34221 0.34246 0.34253 Eigenvalues --- 0.34259 0.34272 0.34277 0.34296 0.34306 Eigenvalues --- 0.34314 0.34325 0.34332 0.34376 0.34398 Eigenvalues --- 0.34405 0.34410 0.34439 0.34464 0.34470 Eigenvalues --- 0.34477 0.34479 0.34492 0.34571 0.34601 Eigenvalues --- 0.34694 0.34789 0.34831 0.34854 0.34886 Eigenvalues --- 0.34895 0.34921 0.34929 0.35156 0.35243 Eigenvalues --- 0.35679 0.36467 0.37692 0.38386 0.39616 Eigenvalues --- 0.40363 0.41243 0.42273 0.42527 0.44078 Eigenvalues --- 0.44165 0.45021 0.45494 0.46391 0.46661 Eigenvalues --- 0.46743 0.47353 0.48810 0.54212 0.56175 Eigenvalues --- 0.59096 0.59616 0.65547 0.86066 1.00878 Eigenvalues --- 1.03208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.90664204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21580 -0.08627 -0.09326 -0.09719 0.06091 Iteration 1 RMS(Cart)= 0.01368588 RMS(Int)= 0.00002575 Iteration 2 RMS(Cart)= 0.00004956 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82510 -0.00005 -0.00008 -0.00011 -0.00019 2.82491 R2 2.82796 -0.00007 0.00003 0.00022 0.00025 2.82821 R3 2.84500 -0.00016 0.00006 0.00026 0.00032 2.84532 R4 3.93438 -0.00006 0.00019 -0.00058 -0.00040 3.93398 R5 2.80009 0.00007 0.00001 0.00015 0.00016 2.80026 R6 2.81994 0.00010 0.00012 0.00051 0.00062 2.82056 R7 2.81638 0.00014 0.00001 0.00014 0.00014 2.81653 R8 4.21713 -0.00017 -0.00048 -0.00205 -0.00254 4.21459 R9 2.50481 0.00037 -0.00019 -0.00054 -0.00073 2.50409 R10 3.42183 0.00012 0.00007 0.00001 0.00008 3.42191 R11 2.52611 0.00005 -0.00002 0.00008 0.00006 2.52616 R12 3.39414 0.00027 0.00013 0.00108 0.00121 3.39535 R13 2.67264 0.00024 0.00001 0.00014 0.00015 2.67279 R14 2.66041 0.00000 -0.00003 -0.00022 -0.00025 2.66016 R15 2.62301 -0.00001 0.00002 -0.00001 0.00001 2.62302 R16 2.84266 -0.00003 0.00006 0.00027 0.00033 2.84298 R17 2.05843 0.00001 0.00000 -0.00001 -0.00001 2.05842 R18 2.64672 -0.00007 -0.00002 -0.00002 -0.00005 2.64668 R19 2.62450 -0.00005 0.00004 0.00014 0.00018 2.62468 R20 2.85183 0.00002 0.00000 0.00003 0.00003 2.85186 R21 2.05919 -0.00002 -0.00001 -0.00004 -0.00005 2.05913 R22 2.64379 -0.00001 -0.00003 -0.00008 -0.00011 2.64368 R23 2.85758 -0.00009 0.00003 0.00005 0.00008 2.85766 R24 2.06797 -0.00012 0.00000 0.00017 0.00018 2.06814 R25 2.07399 -0.00009 0.00006 0.00004 0.00009 2.07409 R26 2.06814 0.00001 -0.00001 -0.00005 -0.00007 2.06808 R27 2.89071 -0.00018 -0.00007 -0.00018 -0.00024 2.89046 R28 2.89523 0.00002 -0.00010 0.00004 -0.00006 2.89517 R29 2.06382 0.00001 0.00000 0.00002 0.00002 2.06384 R30 2.08273 0.00001 0.00001 0.00005 0.00006 2.08279 R31 2.90537 -0.00011 -0.00011 -0.00038 -0.00048 2.90488 R32 2.07142 -0.00001 0.00000 0.00000 0.00000 2.07142 R33 2.06858 0.00000 0.00000 0.00001 0.00001 2.06859 R34 2.07295 -0.00002 0.00000 -0.00006 -0.00006 2.07289 R35 2.07575 -0.00002 0.00001 -0.00003 -0.00002 2.07573 R36 2.06701 -0.00010 -0.00002 -0.00011 -0.00012 2.06688 R37 2.05695 0.00005 0.00013 0.00053 0.00067 2.05761 R38 2.05993 0.00010 -0.00003 0.00004 0.00001 2.05994 R39 2.90954 0.00006 0.00001 0.00010 0.00011 2.90965 R40 2.06442 -0.00002 -0.00006 -0.00017 -0.00022 2.06420 R41 2.06487 0.00002 0.00000 0.00001 0.00000 2.06487 R42 2.90840 0.00001 -0.00010 0.00005 -0.00004 2.90835 R43 2.06677 0.00000 0.00000 0.00004 0.00004 2.06681 R44 2.06765 -0.00003 0.00001 -0.00007 -0.00006 2.06760 R45 2.06517 0.00001 -0.00002 -0.00003 -0.00004 2.06513 R46 2.05826 0.00021 0.00008 0.00035 0.00043 2.05869 R47 2.90610 0.00005 0.00000 -0.00019 -0.00019 2.90591 R48 2.06616 -0.00003 -0.00001 -0.00006 -0.00007 2.06609 R49 2.06116 -0.00005 -0.00003 -0.00015 -0.00018 2.06098 R50 2.89294 0.00003 0.00008 0.00033 0.00042 2.89335 R51 2.05849 -0.00003 -0.00006 -0.00009 -0.00014 2.05835 R52 2.07678 -0.00005 -0.00001 -0.00019 -0.00020 2.07657 R53 2.07834 0.00000 -0.00001 -0.00004 -0.00004 2.07830 R54 2.07106 -0.00002 0.00000 -0.00002 -0.00003 2.07103 R55 2.83833 0.00007 -0.00006 -0.00018 -0.00025 2.83808 R56 2.63510 -0.00005 0.00004 -0.00004 0.00000 2.63510 R57 2.64893 0.00011 -0.00007 -0.00013 -0.00021 2.64872 R58 2.05857 -0.00001 0.00000 -0.00004 -0.00005 2.05852 R59 2.63385 0.00003 0.00001 0.00003 0.00004 2.63389 R60 2.64483 -0.00004 0.00001 -0.00003 -0.00001 2.64482 R61 2.85242 0.00000 0.00000 0.00002 0.00002 2.85244 R62 2.05803 0.00000 0.00000 0.00003 0.00003 2.05806 R63 2.63300 0.00004 -0.00002 0.00008 0.00006 2.63306 R64 2.66020 0.00009 -0.00004 0.00007 0.00003 2.66023 R65 2.84282 0.00002 0.00001 0.00006 0.00007 2.84289 R66 2.06886 0.00000 -0.00001 -0.00001 -0.00002 2.06884 R67 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R68 2.07326 0.00001 0.00000 0.00001 0.00001 2.07328 R69 2.06999 0.00002 -0.00001 0.00004 0.00003 2.07002 R70 2.06761 0.00000 -0.00001 -0.00004 -0.00005 2.06756 R71 2.07124 -0.00006 0.00001 -0.00009 -0.00008 2.07116 R72 2.61042 0.00035 0.00009 -0.00045 -0.00037 2.61005 R73 3.31500 0.00028 0.00014 -0.00074 -0.00060 3.31440 R74 2.89714 -0.00005 0.00023 0.00024 0.00046 2.89760 R75 2.89065 -0.00006 0.00004 0.00015 0.00019 2.89084 R76 2.08854 0.00004 -0.00016 -0.00028 -0.00045 2.08810 R77 2.28533 -0.00028 0.00009 -0.00004 0.00005 2.28538 R78 2.52894 -0.00014 -0.00007 -0.00007 -0.00014 2.52880 R79 2.68727 0.00008 0.00015 -0.00002 0.00012 2.68740 R80 2.88096 0.00019 -0.00002 0.00023 0.00021 2.88117 R81 2.88785 -0.00016 0.00047 0.00033 0.00079 2.88865 R82 2.07040 0.00002 -0.00012 -0.00020 -0.00032 2.07009 R83 2.27827 0.00001 0.00005 0.00016 0.00022 2.27848 R84 2.51241 0.00013 0.00013 0.00043 0.00055 2.51296 R85 2.74449 -0.00013 0.00002 -0.00022 -0.00021 2.74428 R86 2.06677 0.00001 -0.00003 -0.00009 -0.00013 2.06664 R87 2.86780 -0.00001 -0.00007 -0.00009 -0.00015 2.86765 R88 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0.00397 0.00666 1.08788 D265 2.12452 -0.00008 0.00403 0.00223 0.00625 2.13077 D266 -1.02523 0.00003 0.00309 0.00516 0.00825 -1.01699 D267 -0.97448 0.00004 0.00054 0.00410 0.00464 -0.96984 D268 1.10783 0.00017 0.00083 0.00621 0.00704 1.11487 D269 -3.08957 0.00011 0.00068 0.00504 0.00571 -3.08386 D270 1.10862 -0.00008 0.00079 0.00326 0.00405 1.11267 D271 -3.09225 0.00004 0.00108 0.00537 0.00645 -3.08581 D272 -1.00647 -0.00002 0.00092 0.00420 0.00512 -1.00136 D273 -3.08493 -0.00011 0.00043 0.00215 0.00258 -3.08236 D274 -1.00262 0.00002 0.00072 0.00426 0.00498 -0.99765 D275 1.08316 -0.00004 0.00056 0.00308 0.00365 1.08680 D276 -3.12463 -0.00006 0.00114 -0.00079 0.00035 -3.12427 D277 0.00891 0.00005 0.00021 0.00210 0.00232 0.01123 D278 0.62070 0.00001 -0.00047 -0.00166 -0.00213 0.61858 D279 2.68089 -0.00002 -0.00051 -0.00183 -0.00234 2.67854 D280 -1.46355 -0.00002 -0.00053 -0.00197 -0.00250 -1.46605 D281 -3.11339 0.00001 -0.00018 -0.00165 -0.00183 -3.11522 D282 -1.02393 0.00002 -0.00020 -0.00170 -0.00191 -1.02583 D283 1.08224 0.00003 -0.00017 -0.00139 -0.00156 1.08068 D284 -1.09003 -0.00002 -0.00017 -0.00156 -0.00173 -1.09177 D285 0.99943 -0.00002 -0.00019 -0.00161 -0.00181 0.99763 D286 3.10560 -0.00001 -0.00016 -0.00131 -0.00146 3.10414 D287 1.07725 -0.00001 -0.00016 -0.00125 -0.00141 1.07584 D288 -3.11647 -0.00001 -0.00018 -0.00130 -0.00149 -3.11795 D289 -1.01030 0.00000 -0.00015 -0.00099 -0.00114 -1.01144 D290 -1.05166 0.00001 -0.00028 -0.00089 -0.00117 -1.05283 D291 1.06084 0.00001 -0.00032 -0.00106 -0.00138 1.05946 D292 -3.13591 0.00001 -0.00034 -0.00121 -0.00155 -3.13746 D293 -3.10616 0.00000 -0.00035 -0.00108 -0.00142 -3.10758 D294 -0.99367 -0.00001 -0.00039 -0.00124 -0.00163 -0.99529 D295 1.09277 0.00000 -0.00041 -0.00139 -0.00180 1.09097 D296 1.00600 0.00001 -0.00032 -0.00107 -0.00139 1.00461 D297 3.11849 0.00000 -0.00036 -0.00123 -0.00159 3.11690 D298 -1.07826 0.00000 -0.00038 -0.00138 -0.00176 -1.08002 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.074109 0.001800 NO RMS Displacement 0.013687 0.001200 NO Predicted change in Energy=-1.517612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 12:31:49 2015, MaxMem= 5426380800 cpu: 7.6 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.04D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.602234 -0.493660 -1.042930 2 7 0 -1.467019 -2.673395 0.504074 3 8 0 -0.147435 1.075749 1.106624 4 8 0 -2.508505 -0.219569 1.505814 5 6 0 -0.456584 2.127045 0.361570 6 6 0 -0.217866 3.417806 0.888280 7 6 0 -0.510404 4.534416 0.117394 8 1 0 -0.327746 5.521872 0.539381 9 6 0 -1.037467 4.434413 -1.176350 10 6 0 -1.270398 3.160021 -1.677119 11 1 0 -1.688222 3.048360 -2.677261 12 6 0 -1.001096 2.007641 -0.931049 13 6 0 0.295522 3.538506 2.297255 14 1 0 1.156069 2.885727 2.473551 15 1 0 -0.474146 3.227490 3.015253 16 6 0 -1.065699 -1.730943 -1.742209 17 6 0 -0.889269 -2.947923 -0.832587 18 1 0 0.577210 4.570668 2.527384 19 6 0 -1.330596 5.672042 -1.988659 20 1 0 -1.972308 6.368254 -1.436358 21 1 0 -1.837292 5.422608 -2.926372 22 1 0 -0.410499 6.212797 -2.242147 23 6 0 -1.392996 0.677838 -1.535041 24 1 0 -1.280843 0.733853 -2.626293 25 1 0 -2.446813 0.465733 -1.333140 26 6 0 0.836537 -0.300886 -1.442729 27 1 0 1.483246 -0.610047 -0.623118 28 1 0 0.997028 0.766011 -1.598380 29 6 0 1.081116 -1.123983 -2.720789 30 1 0 1.869546 -1.858860 -2.543263 31 1 0 1.410336 -0.487164 -3.545431 32 6 0 -0.260827 -1.804816 -3.043719 33 1 0 -0.140334 -2.837522 -3.383127 34 1 0 -0.789321 -1.266452 -3.836162 35 1 0 -2.133642 -1.613997 -1.938642 36 1 0 -1.432098 -3.787629 -1.296269 37 6 0 0.548699 -3.396332 -0.525737 38 1 0 0.941223 -4.023072 -1.330334 39 1 0 1.220615 -2.545958 -0.415248 40 6 0 0.455188 -4.128609 0.823218 41 1 0 0.536277 -5.212194 0.702243 42 1 0 1.249429 -3.797169 1.493136 43 6 0 -0.922033 -3.754079 1.377516 44 1 0 -0.895492 -3.398162 2.406614 45 1 0 -1.602993 -4.614258 1.314956 46 6 0 -2.952080 -2.785037 0.563644 47 1 0 -3.252660 -3.706062 0.043162 48 1 0 -3.184467 -2.920429 1.626073 49 6 0 -3.758856 -1.619324 0.067888 50 6 0 -4.766522 -1.768262 -0.884414 51 1 0 -4.915825 -2.740751 -1.351960 52 6 0 -5.588528 -0.698986 -1.236013 53 6 0 -5.381209 0.524845 -0.589424 54 1 0 -6.019935 1.369038 -0.845282 55 6 0 -4.378670 0.714869 0.359386 56 6 0 -3.541601 -0.373085 0.671458 57 6 0 -6.695284 -0.862940 -2.249246 58 1 0 -6.470258 -1.664692 -2.959953 59 1 0 -6.852660 0.059185 -2.818322 60 1 0 -7.647104 -1.111608 -1.763552 61 6 0 -4.141951 2.045905 1.019315 62 1 0 -4.146877 1.947624 2.110295 63 1 0 -4.910244 2.769248 0.730230 64 1 0 -3.162328 2.452752 0.743539 65 8 0 0.318725 -1.348235 2.130539 66 6 0 1.093764 -0.783462 3.124525 67 6 0 2.239162 0.097901 2.612264 68 8 0 2.811598 0.918452 3.291672 69 8 0 2.618577 -0.206570 1.365635 70 6 0 3.712879 0.524230 0.826352 71 6 0 4.299040 -0.338475 -0.285724 72 8 0 3.845066 -1.383908 -0.679095 73 8 0 5.393565 0.241175 -0.769868 74 6 0 6.101499 -0.407065 -1.859609 75 1 0 5.351861 -0.879239 -2.500779 76 6 0 6.816825 0.702605 -2.607758 77 1 0 7.352324 0.281771 -3.464281 78 1 0 6.103306 1.445709 -2.975242 79 1 0 7.541369 1.202281 -1.956691 80 6 0 7.042471 -1.458838 -1.293094 81 1 0 7.773973 -0.995524 -0.622859 82 1 0 6.488554 -2.223830 -0.742270 83 1 0 7.581877 -1.947740 -2.110621 84 13 0 -0.820507 -0.603298 1.024464 85 6 0 0.270083 -0.022598 4.165112 86 1 0 0.898065 0.337628 4.983942 87 1 0 -0.226073 0.831892 3.695647 88 1 0 -0.490967 -0.697262 4.568999 89 6 0 3.277237 1.900615 0.323943 90 1 0 2.467592 1.813168 -0.403567 91 1 0 2.919299 2.496865 1.164605 92 1 0 4.124947 2.412869 -0.136311 93 1 0 1.623227 -1.602902 3.643323 94 1 0 4.481904 0.644292 1.597182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1033953 0.0600965 0.0526730 Leave Link 202 at Sun May 3 12:31:49 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6758.0908914831 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1152333589 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.9756581242 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5213 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 413 GePol: Fraction of low-weight points (<1% of avg) = 7.92% GePol: Cavity surface area = 668.056 Ang**2 GePol: Cavity volume = 858.672 Ang**3 Leave Link 301 at Sun May 3 12:31:50 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 784 786 787 788 788 NAtAll= 94 94. Leave Link 302 at Sun May 3 12:31:52 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 12:31:52 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25512055827 Leave Link 401 at Sun May 3 12:32:10 2015, MaxMem= 5426380800 cpu: 216.4 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62587807478 DIIS: error= 6.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62587807478 IErMin= 1 ErrMin= 6.29D-04 ErrMax= 6.29D-04 EMaxC= 1.00D-01 BMatC= 8.45D-04 BMatP= 8.45D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=6.96D-05 MaxDP=5.85D-03 OVMax= 4.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.91D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62724009293 Delta-E= -0.001362018151 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62724009293 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 8.45D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.179D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.179D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=1.66D-03 DE=-1.36D-03 OVMax= 1.59D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62731892045 Delta-E= -0.000078827527 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62731892045 IErMin= 3 ErrMin= 4.24D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 2.47D-06 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.195D+00 0.846D+00 Coeff: -0.417D-01 0.195D+00 0.846D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=5.69D-04 DE=-7.88D-05 OVMax= 3.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.69D-06 CP: 1.00D+00 1.19D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62732124318 Delta-E= -0.000002322724 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62732124318 IErMin= 4 ErrMin= 3.90D-05 ErrMax= 3.90D-05 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 2.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D-02-0.925D-01 0.460D+00 0.625D+00 Coeff: 0.722D-02-0.925D-01 0.460D+00 0.625D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=3.00D-04 DE=-2.32D-06 OVMax= 2.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.19D+00 1.14D+00 9.06D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62732257274 Delta-E= -0.000001329558 Rises=F Damp=F DIIS: error= 9.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62732257274 IErMin= 5 ErrMin= 9.96D-06 ErrMax= 9.96D-06 EMaxC= 1.00D-01 BMatC= 8.31D-08 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-02-0.545D-01 0.121D+00 0.253D+00 0.674D+00 Coeff: 0.627D-02-0.545D-01 0.121D+00 0.253D+00 0.674D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=5.66D-05 DE=-1.33D-06 OVMax= 5.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.06D-07 CP: 1.00D+00 1.19D+00 1.17D+00 9.01D-01 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62732265223 Delta-E= -0.000000079499 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62732265223 IErMin= 6 ErrMin= 3.44D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 8.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.723D-02-0.246D-01 0.257D-02 0.264D+00 0.764D+00 Coeff: 0.135D-02-0.723D-02-0.246D-01 0.257D-02 0.264D+00 0.764D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.31D-07 MaxDP=5.60D-05 DE=-7.95D-08 OVMax= 2.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.19D+00 1.17D+00 9.23D-01 1.11D+00 CP: 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62732266605 Delta-E= -0.000000013819 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62732266605 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03 0.472D-02-0.292D-01-0.354D-01 0.218D-01 0.354D+00 Coeff-Com: 0.684D+00 Coeff: -0.293D-03 0.472D-02-0.292D-01-0.354D-01 0.218D-01 0.354D+00 Coeff: 0.684D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=3.95D-05 DE=-1.38D-08 OVMax= 9.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.42D-08 CP: 1.00D+00 1.19D+00 1.17D+00 9.33D-01 1.16D+00 CP: 1.28D+00 9.07D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62732266843 Delta-E= -0.000000002377 Rises=F Damp=F DIIS: error= 4.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62732266843 IErMin= 8 ErrMin= 4.39D-07 ErrMax= 4.39D-07 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.255D-02-0.718D-02-0.125D-01-0.240D-01 0.301D-01 Coeff-Com: 0.234D+00 0.777D+00 Coeff: -0.263D-03 0.255D-02-0.718D-02-0.125D-01-0.240D-01 0.301D-01 Coeff: 0.234D+00 0.777D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=5.10D-06 DE=-2.38D-09 OVMax= 5.01D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.19D+00 1.17D+00 9.34D-01 1.17D+00 CP: 1.32D+00 9.98D-01 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62732266862 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62732266862 IErMin= 9 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-04 0.217D-03 0.119D-02 0.344D-03-0.940D-02-0.313D-01 Coeff-Com: -0.102D-01 0.228D+00 0.822D+00 Coeff: -0.441D-04 0.217D-03 0.119D-02 0.344D-03-0.940D-02-0.313D-01 Coeff: -0.102D-01 0.228D+00 0.822D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=2.84D-06 DE=-1.87D-10 OVMax= 2.43D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.92D-09 CP: 1.00D+00 1.19D+00 1.17D+00 9.33D-01 1.17D+00 CP: 1.34D+00 1.03D+00 1.23D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62732266854 Delta-E= 0.000000000075 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2241.62732266862 IErMin=10 ErrMin= 7.17D-08 ErrMax= 7.17D-08 EMaxC= 1.00D-01 BMatC= 4.89D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.283D-03 0.163D-02 0.205D-02-0.783D-03-0.190D-01 Coeff-Com: -0.405D-01-0.154D-01 0.390D+00 0.682D+00 Coeff: 0.184D-04-0.283D-03 0.163D-02 0.205D-02-0.783D-03-0.190D-01 Coeff: -0.405D-01-0.154D-01 0.390D+00 0.682D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=7.30D-07 DE= 7.46D-11 OVMax= 1.23D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62732267 A.U. after 10 cycles Convg = 0.7146D-08 -V/T = 2.0049 KE= 2.230698808779D+03 PE=-1.875789759904D+04 EE= 7.527595809464D+03 Leave Link 502 at Sun May 3 12:40:13 2015, MaxMem= 5426380800 cpu: 5733.6 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 218 Leave Link 701 at Sun May 3 12:40:32 2015, MaxMem= 5426380800 cpu: 219.4 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 12:40:32 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 12:43:54 2015, MaxMem= 5426380800 cpu: 2427.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.88984113D-01-1.97331679D+00-3.46020983D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000194969 -0.000207285 0.000035215 2 7 -0.000096052 0.000089766 -0.000042906 3 8 -0.000071185 -0.000406557 -0.000228506 4 8 0.000065208 -0.000038429 -0.000029723 5 6 -0.000032161 0.000256398 0.000125603 6 6 -0.000059508 0.000013204 -0.000080146 7 6 -0.000091137 -0.000052369 0.000045281 8 1 0.000025356 0.000005881 -0.000020136 9 6 -0.000025282 -0.000037374 0.000073079 10 6 -0.000010038 0.000053286 -0.000062466 11 1 -0.000017708 0.000009918 0.000004593 12 6 0.000070578 -0.000038499 0.000178386 13 6 0.000183484 -0.000057309 -0.000049100 14 1 0.000060422 0.000229189 0.000023257 15 1 -0.000073531 -0.000016479 0.000015606 16 6 -0.000010838 -0.000045872 -0.000004950 17 6 0.000004358 -0.000130770 0.000107798 18 1 -0.000025279 0.000021512 -0.000007523 19 6 -0.000006643 0.000015468 -0.000026376 20 1 0.000010043 0.000000518 0.000014816 21 1 0.000009656 -0.000002771 -0.000011870 22 1 0.000003191 -0.000003732 -0.000024945 23 6 -0.000091407 0.000020660 -0.000161000 24 1 0.000021149 -0.000000684 -0.000037067 25 1 0.000024356 -0.000034847 -0.000020519 26 6 0.000172294 -0.000159992 -0.000251986 27 1 0.000169841 0.000246906 0.000124387 28 1 -0.000002875 0.000096752 -0.000092265 29 6 0.000034323 0.000020451 0.000012295 30 1 -0.000077626 -0.000026170 -0.000006765 31 1 0.000029832 0.000032055 0.000015648 32 6 -0.000000571 0.000065850 0.000048802 33 1 -0.000008584 -0.000003520 -0.000009532 34 1 0.000006014 -0.000023346 -0.000005086 35 1 -0.000008393 -0.000001245 0.000051744 36 1 -0.000016311 0.000009656 0.000003065 37 6 -0.000006801 -0.000027685 0.000001226 38 1 -0.000014472 -0.000031544 0.000019153 39 1 0.000078351 -0.000016544 0.000048114 40 6 -0.000016435 0.000196923 -0.000020916 41 1 -0.000015467 0.000000129 0.000044049 42 1 -0.000020451 -0.000076015 -0.000014492 43 6 0.000137263 -0.000210452 0.000014576 44 1 -0.000012451 0.000041381 0.000009191 45 1 -0.000058739 0.000015007 -0.000024999 46 6 0.000099795 -0.000000542 -0.000011671 47 1 -0.000020297 -0.000008289 0.000004773 48 1 -0.000016790 0.000027752 -0.000008552 49 6 0.000140960 -0.000044382 0.000149328 50 6 -0.000083597 -0.000002079 -0.000096745 51 1 -0.000005182 0.000006709 0.000003527 52 6 -0.000009981 0.000002917 -0.000024085 53 6 0.000069996 -0.000014929 0.000072246 54 1 -0.000001875 -0.000001082 -0.000004387 55 6 -0.000033222 0.000020162 -0.000048281 56 6 -0.000083568 0.000043778 -0.000074916 57 6 0.000003448 0.000005278 -0.000018153 58 1 0.000003951 0.000003824 0.000002454 59 1 -0.000006754 0.000003049 0.000005383 60 1 0.000000902 -0.000002814 -0.000000065 61 6 -0.000044047 0.000035722 0.000086485 62 1 0.000011272 -0.000008342 -0.000029702 63 1 0.000004683 -0.000006634 -0.000000044 64 1 -0.000032055 0.000002307 0.000005694 65 8 0.000372361 -0.000517277 0.000280530 66 6 -0.000619376 0.000459566 0.000117419 67 6 -0.000093297 -0.000272834 -0.000760257 68 8 -0.000010733 0.000062080 0.000566522 69 8 -0.000165661 -0.000019129 -0.000109636 70 6 0.000179396 0.000634359 -0.000113580 71 6 -0.000109231 -0.000268126 0.000369270 72 8 -0.000114517 0.000133410 -0.000174377 73 8 0.000070045 0.000053092 0.000022818 74 6 -0.000012697 -0.000135423 -0.000176793 75 1 0.000068928 -0.000001144 0.000000590 76 6 0.000025335 0.000041998 0.000029640 77 1 -0.000016813 0.000015392 0.000010990 78 1 -0.000018475 0.000003938 -0.000006803 79 1 -0.000010896 0.000004751 0.000000849 80 6 0.000016671 -0.000045499 0.000079720 81 1 0.000007902 0.000019358 -0.000014122 82 1 0.000000456 0.000017136 -0.000000739 83 1 -0.000002959 0.000044344 -0.000015473 84 13 0.000435899 0.000613672 0.000144834 85 6 0.000103038 -0.000055804 0.000196046 86 1 0.000035439 -0.000025535 0.000043475 87 1 0.000019619 0.000027783 -0.000084243 88 1 0.000018124 -0.000025939 0.000015811 89 6 0.000131795 -0.000341782 -0.000272615 90 1 -0.000027370 0.000005798 0.000011495 91 1 -0.000008684 -0.000084331 0.000025944 92 1 -0.000156126 0.000054205 0.000100969 93 1 -0.000097216 -0.000124883 -0.000069539 94 1 -0.000059400 -0.000127000 -0.000014645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760257 RMS 0.000133921 Leave Link 716 at Sun May 3 12:43:54 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000760743 RMS 0.000103631 Search for a local minimum. Step number 19 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10363D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.35D-05 DEPred=-1.52D-05 R= 8.88D-01 SS= 1.41D+00 RLast= 7.68D-02 DXNew= 1.0868D+00 2.3051D-01 Trust test= 8.88D-01 RLast= 7.68D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 0 1 1 1 -1 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00147 0.00279 0.00368 0.00443 0.00465 Eigenvalues --- 0.00511 0.00530 0.00536 0.00599 0.00643 Eigenvalues --- 0.00664 0.00713 0.00742 0.00848 0.00966 Eigenvalues --- 0.00998 0.01058 0.01288 0.01444 0.01486 Eigenvalues --- 0.01523 0.01540 0.01547 0.01585 0.01603 Eigenvalues --- 0.01782 0.01888 0.02064 0.02103 0.02114 Eigenvalues --- 0.02130 0.02143 0.02147 0.02153 0.02170 Eigenvalues --- 0.02179 0.02199 0.02354 0.02405 0.02526 Eigenvalues --- 0.02567 0.02931 0.03099 0.03260 0.03557 Eigenvalues --- 0.03743 0.03989 0.04058 0.04103 0.04161 Eigenvalues --- 0.04215 0.04231 0.04330 0.04370 0.04591 Eigenvalues --- 0.04725 0.04832 0.04888 0.04971 0.05051 Eigenvalues --- 0.05072 0.05117 0.05208 0.05311 0.05362 Eigenvalues --- 0.05430 0.05514 0.05576 0.05606 0.05648 Eigenvalues --- 0.05665 0.05684 0.05691 0.05726 0.05758 Eigenvalues --- 0.05778 0.05824 0.05830 0.05849 0.05883 Eigenvalues --- 0.05983 0.06109 0.06446 0.06770 0.06936 Eigenvalues --- 0.07019 0.07064 0.07076 0.07079 0.07087 Eigenvalues --- 0.07112 0.07121 0.07139 0.07162 0.07185 Eigenvalues --- 0.07265 0.07298 0.07463 0.07549 0.07681 Eigenvalues --- 0.07721 0.07967 0.08332 0.08479 0.08633 Eigenvalues --- 0.09002 0.09343 0.09429 0.09668 0.09948 Eigenvalues --- 0.10222 0.10432 0.10782 0.11225 0.11400 Eigenvalues --- 0.11595 0.12273 0.13542 0.14326 0.15140 Eigenvalues --- 0.15856 0.15923 0.15972 0.15990 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16007 0.16017 0.16024 0.16038 Eigenvalues --- 0.16121 0.16150 0.16425 0.16809 0.16903 Eigenvalues --- 0.17201 0.18790 0.19147 0.19349 0.19830 Eigenvalues --- 0.20345 0.20787 0.21644 0.22612 0.23473 Eigenvalues --- 0.23478 0.23503 0.23553 0.24114 0.24423 Eigenvalues --- 0.24701 0.24923 0.24984 0.24986 0.24999 Eigenvalues --- 0.25017 0.25046 0.25127 0.25543 0.25766 Eigenvalues --- 0.25866 0.25988 0.27072 0.27173 0.27357 Eigenvalues --- 0.28056 0.28413 0.29039 0.29063 0.29281 Eigenvalues --- 0.29641 0.30197 0.30334 0.30470 0.30564 Eigenvalues --- 0.30623 0.30779 0.30947 0.31382 0.31420 Eigenvalues --- 0.31492 0.31611 0.31927 0.31938 0.32050 Eigenvalues --- 0.32119 0.32395 0.33098 0.33468 0.33571 Eigenvalues --- 0.33692 0.33778 0.33806 0.33947 0.34002 Eigenvalues --- 0.34026 0.34104 0.34132 0.34155 0.34158 Eigenvalues --- 0.34175 0.34208 0.34217 0.34235 0.34253 Eigenvalues --- 0.34259 0.34273 0.34277 0.34304 0.34308 Eigenvalues --- 0.34314 0.34321 0.34327 0.34376 0.34397 Eigenvalues --- 0.34406 0.34412 0.34439 0.34467 0.34472 Eigenvalues --- 0.34477 0.34490 0.34520 0.34600 0.34610 Eigenvalues --- 0.34751 0.34821 0.34827 0.34853 0.34885 Eigenvalues --- 0.34914 0.34925 0.34930 0.35171 0.35482 Eigenvalues --- 0.35990 0.36506 0.37689 0.38482 0.39555 Eigenvalues --- 0.40359 0.41626 0.42223 0.42386 0.44073 Eigenvalues --- 0.44170 0.45021 0.45517 0.46393 0.46661 Eigenvalues --- 0.46736 0.47325 0.48521 0.54128 0.56125 Eigenvalues --- 0.58974 0.59185 0.65133 0.92950 1.01578 Eigenvalues --- 1.04071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.99763156D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73316 0.43832 -0.19550 -0.08195 0.10597 Iteration 1 RMS(Cart)= 0.00598123 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82491 0.00014 0.00003 0.00007 0.00010 2.82501 R2 2.82821 -0.00011 -0.00015 -0.00018 -0.00033 2.82788 R3 2.84532 -0.00036 -0.00018 -0.00057 -0.00075 2.84457 R4 3.93398 -0.00012 0.00022 -0.00131 -0.00109 3.93289 R5 2.80026 0.00006 -0.00003 0.00031 0.00028 2.80053 R6 2.82056 0.00010 -0.00008 0.00032 0.00024 2.82081 R7 2.81653 0.00012 -0.00003 0.00028 0.00025 2.81678 R8 4.21459 0.00005 0.00111 -0.00104 0.00007 4.21466 R9 2.50409 0.00051 0.00034 0.00017 0.00051 2.50460 R10 3.42191 0.00016 0.00010 0.00025 0.00036 3.42226 R11 2.52616 -0.00006 0.00000 0.00001 0.00001 2.52617 R12 3.39535 -0.00005 -0.00019 0.00044 0.00025 3.39560 R13 2.67279 0.00020 0.00006 0.00018 0.00024 2.67303 R14 2.66016 0.00009 0.00005 0.00005 0.00010 2.66026 R15 2.62302 -0.00003 -0.00001 -0.00002 -0.00003 2.62299 R16 2.84298 -0.00012 -0.00010 -0.00005 -0.00016 2.84283 R17 2.05842 0.00001 0.00001 0.00000 0.00001 2.05843 R18 2.64668 -0.00005 -0.00002 -0.00003 -0.00005 2.64663 R19 2.62468 -0.00011 -0.00007 -0.00004 -0.00011 2.62457 R20 2.85186 0.00001 0.00000 0.00002 0.00002 2.85187 R21 2.05913 0.00000 0.00000 -0.00001 -0.00001 2.05912 R22 2.64368 0.00003 0.00002 0.00000 0.00002 2.64369 R23 2.85766 -0.00017 -0.00009 -0.00023 -0.00032 2.85734 R24 2.06814 -0.00021 -0.00008 -0.00021 -0.00029 2.06786 R25 2.07409 -0.00006 -0.00009 -0.00001 -0.00011 2.07398 R26 2.06808 0.00003 0.00003 0.00000 0.00003 2.06810 R27 2.89046 0.00004 0.00017 -0.00018 -0.00001 2.89046 R28 2.89517 0.00002 0.00009 0.00005 0.00014 2.89531 R29 2.06384 -0.00001 0.00001 -0.00003 -0.00002 2.06382 R30 2.08279 -0.00001 -0.00002 0.00001 -0.00001 2.08279 R31 2.90488 -0.00003 0.00018 -0.00034 -0.00016 2.90473 R32 2.07142 -0.00001 0.00000 -0.00001 -0.00001 2.07141 R33 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 R34 2.07289 -0.00001 0.00001 -0.00004 -0.00004 2.07286 R35 2.07573 -0.00003 0.00000 -0.00006 -0.00006 2.07568 R36 2.06688 0.00003 -0.00001 0.00001 0.00000 2.06688 R37 2.05761 -0.00032 -0.00019 -0.00024 -0.00043 2.05718 R38 2.05994 0.00010 0.00005 0.00017 0.00022 2.06015 R39 2.90965 0.00004 0.00001 0.00001 0.00002 2.90968 R40 2.06420 0.00006 0.00001 0.00003 0.00004 2.06424 R41 2.06487 0.00002 0.00002 0.00002 0.00004 2.06491 R42 2.90835 0.00000 0.00004 0.00011 0.00015 2.90851 R43 2.06681 0.00000 -0.00001 0.00001 0.00000 2.06681 R44 2.06760 -0.00002 0.00000 -0.00006 -0.00006 2.06753 R45 2.06513 0.00003 0.00001 0.00003 0.00004 2.06517 R46 2.05869 -0.00008 -0.00013 0.00014 0.00001 2.05870 R47 2.90591 -0.00004 0.00003 -0.00007 -0.00004 2.90587 R48 2.06609 0.00002 0.00001 0.00000 0.00001 2.06610 R49 2.06098 0.00004 0.00000 -0.00001 0.00000 2.06098 R50 2.89335 0.00003 -0.00012 0.00027 0.00014 2.89349 R51 2.05835 -0.00001 0.00001 -0.00007 -0.00006 2.05829 R52 2.07657 -0.00006 0.00005 -0.00017 -0.00013 2.07645 R53 2.07830 0.00000 0.00001 -0.00002 -0.00001 2.07829 R54 2.07103 0.00000 0.00000 -0.00002 -0.00002 2.07101 R55 2.83808 0.00003 0.00007 -0.00005 0.00002 2.83810 R56 2.63510 -0.00010 -0.00001 -0.00013 -0.00014 2.63496 R57 2.64872 0.00009 0.00007 0.00008 0.00015 2.64888 R58 2.05852 0.00000 0.00000 -0.00002 -0.00002 2.05850 R59 2.63389 0.00000 0.00000 0.00001 0.00001 2.63390 R60 2.64482 -0.00005 -0.00002 -0.00007 -0.00009 2.64473 R61 2.85244 0.00000 0.00000 0.00001 0.00001 2.85245 R62 2.05806 0.00000 -0.00001 0.00002 0.00001 2.05807 R63 2.63306 0.00005 -0.00001 0.00010 0.00010 2.63315 R64 2.66023 0.00002 0.00000 0.00006 0.00006 2.66030 R65 2.84289 0.00000 -0.00001 0.00003 0.00002 2.84291 R66 2.06884 0.00000 0.00000 -0.00001 -0.00001 2.06883 R67 2.06917 0.00000 0.00000 0.00000 0.00001 2.06917 R68 2.07328 0.00000 0.00000 0.00000 0.00000 2.07328 R69 2.07002 0.00003 0.00000 0.00005 0.00005 2.07007 R70 2.06756 0.00000 0.00001 -0.00003 -0.00001 2.06755 R71 2.07116 0.00003 -0.00001 0.00000 -0.00001 2.07115 R72 2.61005 0.00075 0.00029 0.00042 0.00071 2.61076 R73 3.31440 0.00061 0.00044 0.00063 0.00107 3.31547 R74 2.89760 0.00004 -0.00013 0.00011 -0.00002 2.89758 R75 2.89084 -0.00010 -0.00004 -0.00004 -0.00008 2.89076 R76 2.08810 0.00015 0.00010 0.00010 0.00020 2.08830 R77 2.28538 -0.00036 -0.00006 -0.00017 -0.00023 2.28515 R78 2.52880 -0.00021 0.00001 -0.00003 -0.00001 2.52879 R79 2.68740 -0.00002 0.00018 -0.00027 -0.00008 2.68731 R80 2.88117 0.00018 0.00000 0.00068 0.00068 2.88185 R81 2.88865 -0.00036 -0.00026 -0.00017 -0.00043 2.88821 R82 2.07009 0.00009 0.00005 0.00008 0.00013 2.07022 R83 2.27848 -0.00024 -0.00006 0.00000 -0.00007 2.27842 R84 2.51296 -0.00015 -0.00008 0.00007 0.00000 2.51296 R85 2.74428 -0.00009 0.00000 -0.00020 -0.00020 2.74408 R86 2.06664 0.00006 0.00003 0.00003 0.00007 2.06671 R87 2.86765 0.00006 0.00003 0.00001 0.00005 2.86769 R88 2.87375 -0.00003 -0.00003 -0.00001 -0.00003 2.87372 R89 2.06793 0.00002 0.00000 0.00002 0.00002 2.06795 R90 2.06695 -0.00001 0.00000 -0.00003 -0.00003 2.06692 R91 2.06882 0.00001 0.00001 0.00000 0.00001 2.06883 R92 2.06920 0.00000 0.00000 0.00001 0.00001 2.06922 R93 2.06616 -0.00001 -0.00002 0.00003 0.00001 2.06616 R94 2.06865 -0.00002 -0.00002 -0.00002 -0.00004 2.06861 R95 2.06543 -0.00005 0.00002 -0.00023 -0.00021 2.06523 R96 2.06726 0.00003 -0.00003 0.00009 0.00006 2.06732 R97 2.06793 0.00002 0.00000 0.00000 0.00000 2.06793 R98 2.06356 -0.00001 0.00001 0.00009 0.00010 2.06366 R99 2.06175 -0.00005 0.00000 -0.00006 -0.00005 2.06169 R100 2.06391 0.00019 0.00011 0.00005 0.00017 2.06408 A1 1.90737 0.00000 -0.00010 0.00028 0.00018 1.90754 A2 1.85253 0.00004 0.00016 0.00039 0.00054 1.85307 A3 1.96975 0.00001 0.00056 -0.00025 0.00030 1.97005 A4 1.89374 -0.00007 -0.00045 -0.00018 -0.00063 1.89311 A5 1.88848 0.00000 0.00008 -0.00062 -0.00055 1.88793 A6 1.95048 0.00002 -0.00028 0.00041 0.00014 1.95062 A7 1.82488 -0.00003 -0.00017 0.00024 0.00008 1.82496 A8 1.99397 0.00001 -0.00004 0.00016 0.00013 1.99410 A9 1.84357 0.00002 0.00025 -0.00011 0.00014 1.84371 A10 1.86104 0.00001 -0.00020 0.00008 -0.00012 1.86092 A11 2.01491 0.00001 0.00049 -0.00070 -0.00021 2.01469 A12 1.92734 -0.00003 -0.00031 0.00031 0.00000 1.92734 A13 2.24390 -0.00015 -0.00066 0.00048 -0.00018 2.24372 A14 2.13449 -0.00004 -0.00011 -0.00012 -0.00024 2.13425 A15 2.06606 0.00024 0.00005 0.00035 0.00040 2.06646 A16 2.14034 -0.00009 0.00007 -0.00019 -0.00011 2.14022 A17 2.07676 -0.00016 -0.00012 -0.00016 -0.00028 2.07647 A18 2.08489 0.00002 0.00003 0.00003 0.00007 2.08496 A19 2.07097 0.00021 0.00015 0.00017 0.00032 2.07129 A20 2.12647 -0.00023 -0.00018 -0.00021 -0.00039 2.12608 A21 2.07004 -0.00003 -0.00002 -0.00004 -0.00005 2.06999 A22 2.13518 0.00006 0.00005 0.00004 0.00009 2.13527 A23 2.07795 -0.00004 -0.00003 -0.00001 -0.00004 2.07791 A24 2.05068 -0.00002 -0.00003 -0.00004 -0.00007 2.05060 A25 2.10801 0.00000 0.00002 0.00000 0.00002 2.10803 A26 2.12448 0.00002 0.00002 0.00004 0.00006 2.12454 A27 2.08204 -0.00003 -0.00001 -0.00003 -0.00004 2.08200 A28 2.13087 0.00003 0.00001 0.00003 0.00003 2.13090 A29 2.07019 -0.00001 0.00001 -0.00001 0.00000 2.07019 A30 2.08782 0.00006 0.00007 0.00006 0.00014 2.08796 A31 2.14313 0.00003 0.00015 -0.00033 -0.00018 2.14295 A32 2.05046 -0.00010 -0.00020 0.00019 -0.00001 2.05045 A33 1.95125 -0.00010 -0.00011 -0.00030 -0.00041 1.95084 A34 1.92904 0.00011 0.00018 0.00019 0.00037 1.92941 A35 1.93954 -0.00002 -0.00010 0.00005 -0.00005 1.93949 A36 1.85147 0.00003 0.00015 -0.00001 0.00014 1.85161 A37 1.90317 -0.00001 -0.00021 -0.00006 -0.00027 1.90290 A38 1.88620 0.00000 0.00010 0.00014 0.00023 1.88643 A39 1.92259 0.00001 0.00021 0.00005 0.00027 1.92286 A40 1.84878 -0.00004 0.00012 -0.00013 -0.00001 1.84877 A41 1.87410 0.00003 -0.00024 0.00032 0.00008 1.87418 A42 1.98913 0.00004 0.00023 0.00012 0.00035 1.98948 A43 1.88068 -0.00003 -0.00011 -0.00020 -0.00031 1.88037 A44 1.94559 -0.00001 -0.00022 -0.00014 -0.00037 1.94523 A45 1.92203 -0.00007 -0.00002 -0.00016 -0.00018 1.92185 A46 1.90563 0.00002 -0.00019 0.00037 0.00018 1.90581 A47 1.81183 0.00002 0.00012 0.00008 0.00020 1.81202 A48 1.87462 0.00002 -0.00009 0.00007 -0.00002 1.87461 A49 2.04733 0.00003 0.00032 -0.00048 -0.00016 2.04717 A50 1.89912 -0.00002 -0.00017 0.00018 0.00000 1.89912 A51 1.94269 0.00002 0.00001 0.00008 0.00010 1.94279 A52 1.94349 -0.00001 -0.00003 -0.00003 -0.00006 1.94344 A53 1.94523 0.00000 0.00001 -0.00006 -0.00005 1.94518 A54 1.88112 -0.00001 -0.00003 -0.00006 -0.00009 1.88103 A55 1.86960 0.00000 0.00000 0.00002 0.00002 1.86962 A56 1.87825 0.00001 0.00004 0.00005 0.00009 1.87834 A57 2.00433 0.00015 -0.00016 -0.00019 -0.00035 2.00398 A58 1.88876 -0.00004 -0.00009 0.00019 0.00010 1.88886 A59 1.87191 -0.00006 0.00011 0.00009 0.00021 1.87211 A60 1.90233 -0.00006 -0.00006 0.00006 0.00000 1.90233 A61 1.92463 -0.00001 0.00018 -0.00010 0.00008 1.92472 A62 1.86675 0.00002 0.00003 -0.00004 -0.00001 1.86674 A63 1.90850 -0.00001 -0.00003 -0.00003 -0.00006 1.90845 A64 1.87959 -0.00008 -0.00003 -0.00040 -0.00042 1.87917 A65 1.87942 0.00006 0.00013 -0.00026 -0.00013 1.87930 A66 1.87333 -0.00001 -0.00014 0.00013 -0.00001 1.87331 A67 1.95917 0.00001 0.00004 0.00018 0.00023 1.95940 A68 1.96200 0.00003 0.00001 0.00034 0.00036 1.96235 A69 1.91707 -0.00001 -0.00005 -0.00013 -0.00018 1.91689 A70 1.94201 0.00001 -0.00001 0.00004 0.00003 1.94204 A71 1.84642 -0.00002 -0.00002 0.00025 0.00023 1.84665 A72 1.87263 0.00000 0.00009 -0.00020 -0.00012 1.87251 A73 1.94533 0.00005 0.00006 0.00019 0.00025 1.94558 A74 1.94140 -0.00003 -0.00006 -0.00014 -0.00020 1.94119 A75 1.83226 -0.00003 0.00015 0.00018 0.00033 1.83259 A76 1.94662 0.00000 -0.00008 0.00006 -0.00002 1.94660 A77 1.91537 0.00001 -0.00003 -0.00008 -0.00011 1.91526 A78 1.96791 0.00004 0.00008 -0.00020 -0.00012 1.96779 A79 1.93421 -0.00001 -0.00012 0.00007 -0.00005 1.93416 A80 1.86822 0.00000 0.00000 -0.00003 -0.00003 1.86819 A81 1.93513 0.00002 -0.00009 0.00009 0.00000 1.93513 A82 1.94927 -0.00002 0.00031 -0.00054 -0.00022 1.94905 A83 1.83085 0.00000 0.00016 -0.00030 -0.00014 1.83072 A84 1.87634 0.00000 -0.00014 0.00015 0.00001 1.87635 A85 1.97643 0.00000 -0.00011 -0.00010 -0.00021 1.97622 A86 1.89679 0.00000 -0.00011 0.00067 0.00056 1.89735 A87 1.95022 -0.00004 0.00008 -0.00059 -0.00051 1.94971 A88 1.92820 0.00002 -0.00011 0.00063 0.00051 1.92871 A89 1.82946 0.00004 -0.00001 0.00024 0.00023 1.82970 A90 1.89141 -0.00001 0.00010 -0.00044 -0.00033 1.89107 A91 1.92752 0.00000 0.00008 -0.00022 -0.00014 1.92738 A92 1.93729 -0.00001 -0.00015 0.00041 0.00027 1.93755 A93 1.86888 -0.00004 -0.00004 0.00001 -0.00004 1.86885 A94 1.90201 -0.00001 0.00014 -0.00037 -0.00024 1.90178 A95 1.88303 0.00003 -0.00022 0.00052 0.00030 1.88333 A96 1.98237 0.00002 0.00014 -0.00023 -0.00009 1.98228 A97 1.92338 0.00001 -0.00014 0.00026 0.00012 1.92350 A98 1.90146 0.00000 0.00010 -0.00015 -0.00004 1.90141 A99 1.89245 0.00000 -0.00005 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-0.00025 2.22077 D193 -1.00665 0.00000 -0.00004 0.00017 0.00013 -1.00652 D194 0.03854 0.00001 0.00016 -0.00056 -0.00040 0.03813 D195 3.09406 0.00003 -0.00012 0.00010 -0.00002 3.09404 D196 -1.99880 -0.00002 0.00020 -0.00069 -0.00049 -1.99928 D197 1.05672 0.00000 -0.00008 -0.00002 -0.00010 1.05662 D198 -0.09925 0.00003 -0.00023 0.00077 0.00054 -0.09871 D199 3.03252 0.00004 -0.00030 0.00113 0.00083 3.03334 D200 3.13042 0.00001 0.00005 0.00010 0.00015 3.13057 D201 -0.02100 0.00002 -0.00002 0.00046 0.00044 -0.02056 D202 0.17274 -0.00006 0.00025 -0.00110 -0.00085 0.17189 D203 -3.00891 -0.00007 0.00027 -0.00172 -0.00145 -3.01036 D204 -3.05315 -0.00004 -0.00003 -0.00044 -0.00047 -3.05362 D205 0.04839 -0.00006 -0.00001 -0.00106 -0.00107 0.04732 D206 -0.01430 0.00002 0.00003 0.00030 0.00033 -0.01398 D207 -3.12324 0.00000 0.00001 -0.00009 -0.00008 -3.12332 D208 3.11741 0.00003 -0.00004 0.00066 0.00062 3.11803 D209 0.00847 0.00002 -0.00005 0.00027 0.00022 0.00868 D210 -3.13237 -0.00003 0.00004 -0.00074 -0.00070 -3.13307 D211 0.02316 -0.00002 -0.00001 -0.00048 -0.00049 0.02267 D212 -0.02332 -0.00001 0.00006 -0.00036 -0.00030 -0.02362 D213 3.13221 -0.00001 0.00001 -0.00009 -0.00008 3.13213 D214 -0.47444 0.00001 -0.00003 0.00052 0.00049 -0.47396 D215 -2.57858 0.00001 -0.00002 0.00051 0.00049 -2.57809 D216 1.61803 0.00001 -0.00009 0.00066 0.00056 1.61860 D217 2.70081 -0.00001 -0.00005 0.00012 0.00007 2.70088 D218 0.59667 0.00000 -0.00004 0.00011 0.00007 0.59674 D219 -1.48991 -0.00001 -0.00011 0.00026 0.00015 -1.48976 D220 0.00359 -0.00001 -0.00002 -0.00011 -0.00012 0.00347 D221 3.11139 -0.00004 -0.00026 -0.00032 -0.00058 3.11081 D222 -3.12412 -0.00001 -0.00007 0.00016 0.00009 -3.12403 D223 -0.01632 -0.00003 -0.00031 -0.00006 -0.00037 -0.01669 D224 3.06161 0.00003 0.00005 0.00025 0.00029 3.06191 D225 -0.03943 0.00005 0.00002 0.00088 0.00091 -0.03852 D226 -0.04711 0.00006 0.00028 0.00046 0.00074 -0.04636 D227 3.13504 0.00008 0.00026 0.00110 0.00136 3.13639 D228 2.21161 0.00000 0.00105 -0.00163 -0.00058 2.21103 D229 0.10231 0.00001 0.00098 -0.00130 -0.00032 0.10199 D230 -2.00359 0.00001 0.00107 -0.00154 -0.00047 -2.00406 D231 -0.96419 -0.00002 0.00081 -0.00186 -0.00105 -0.96524 D232 -3.07349 -0.00002 0.00074 -0.00153 -0.00079 -3.07428 D233 1.10379 -0.00002 0.00083 -0.00177 -0.00094 1.10285 D234 -1.22428 -0.00019 0.00041 -0.00281 -0.00240 -1.22669 D235 0.99370 -0.00002 0.00153 -0.00363 -0.00210 0.99160 D236 3.07179 -0.00025 0.00076 -0.00353 -0.00277 3.06901 D237 2.00183 0.00015 -0.00151 0.00256 0.00105 2.00289 D238 -2.94216 0.00008 -0.00264 0.00392 0.00128 -2.94088 D239 0.39500 -0.00001 -0.00186 0.00264 0.00079 0.39578 D240 -1.42210 0.00001 -0.00250 0.00328 0.00078 -1.42132 D241 2.81737 -0.00006 0.00089 -0.00198 -0.00109 2.81628 D242 -0.41405 -0.00015 0.00271 -0.00139 0.00133 -0.41272 D243 0.57355 0.00010 0.00018 -0.00069 -0.00052 0.57304 D244 -2.65786 0.00001 0.00200 -0.00010 0.00190 -2.65596 D245 -1.43134 0.00011 0.00074 -0.00094 -0.00020 -1.43153 D246 1.62044 0.00002 0.00256 -0.00034 0.00222 1.62266 D247 3.05437 -0.00032 -0.00014 -0.00257 -0.00271 3.05167 D248 -1.11989 -0.00030 0.00000 -0.00243 -0.00243 -1.12232 D249 0.95861 -0.00028 0.00001 -0.00270 -0.00269 0.95591 D250 -0.97134 0.00025 0.00101 -0.00224 -0.00123 -0.97257 D251 1.13758 0.00027 0.00115 -0.00210 -0.00096 1.13663 D252 -3.06710 0.00029 0.00116 -0.00238 -0.00122 -3.06832 D253 0.97869 -0.00001 0.00043 -0.00258 -0.00215 0.97654 D254 3.08761 0.00001 0.00057 -0.00244 -0.00187 3.08573 D255 -1.11708 0.00003 0.00058 -0.00272 -0.00214 -1.11922 D256 -3.09844 0.00024 0.00017 -0.00374 -0.00357 -3.10201 D257 -0.04579 0.00021 0.00199 -0.00307 -0.00108 -0.04687 D258 2.74768 -0.00001 -0.00043 0.00503 0.00460 2.75229 D259 -1.39264 0.00021 0.00003 0.00557 0.00560 -1.38704 D260 0.72172 0.00016 0.00001 0.00587 0.00588 0.72760 D261 0.08764 0.00005 -0.00236 0.00071 -0.00165 0.08599 D262 -3.06012 0.00004 -0.00299 -0.00019 -0.00318 -3.06330 D263 -2.04755 -0.00003 -0.00254 0.00015 -0.00238 -2.04993 D264 1.08788 -0.00004 -0.00317 -0.00074 -0.00391 1.08397 D265 2.13077 -0.00005 -0.00261 0.00016 -0.00245 2.12833 D266 -1.01699 -0.00007 -0.00324 -0.00073 -0.00397 -1.02096 D267 -0.96984 0.00000 -0.00108 0.00154 0.00045 -0.96938 D268 1.11487 0.00001 -0.00115 0.00236 0.00120 1.11608 D269 -3.08386 0.00001 -0.00104 0.00194 0.00089 -3.08297 D270 1.11267 -0.00002 -0.00081 0.00157 0.00076 1.11343 D271 -3.08581 -0.00001 -0.00088 0.00239 0.00151 -3.08430 D272 -1.00136 -0.00002 -0.00077 0.00197 0.00120 -1.00016 D273 -3.08236 0.00001 -0.00098 0.00128 0.00030 -3.08205 D274 -0.99765 0.00002 -0.00105 0.00210 0.00105 -0.99660 D275 1.08680 0.00002 -0.00094 0.00168 0.00074 1.08754 D276 -3.12427 0.00001 0.00014 -0.00072 -0.00058 -3.12485 D277 0.01123 -0.00001 -0.00048 -0.00161 -0.00209 0.00914 D278 0.61858 0.00000 0.00060 -0.00155 -0.00095 0.61763 D279 2.67854 -0.00001 0.00063 -0.00180 -0.00117 2.67738 D280 -1.46605 -0.00001 0.00065 -0.00162 -0.00097 -1.46702 D281 -3.11522 0.00003 0.00044 -0.00043 0.00002 -3.11521 D282 -1.02583 0.00004 0.00047 -0.00040 0.00008 -1.02576 D283 1.08068 0.00003 0.00042 -0.00031 0.00011 1.08079 D284 -1.09177 -0.00001 0.00039 -0.00065 -0.00026 -1.09203 D285 0.99763 0.00000 0.00042 -0.00062 -0.00020 0.99742 D286 3.10414 -0.00001 0.00037 -0.00053 -0.00017 3.10397 D287 1.07584 -0.00002 0.00037 -0.00064 -0.00027 1.07557 D288 -3.11795 -0.00002 0.00040 -0.00061 -0.00021 -3.11816 D289 -1.01144 -0.00002 0.00035 -0.00052 -0.00017 -1.01162 D290 -1.05283 0.00000 0.00052 0.00027 0.00079 -1.05204 D291 1.05946 -0.00001 0.00056 0.00011 0.00067 1.06013 D292 -3.13746 0.00001 0.00064 0.00012 0.00076 -3.13669 D293 -3.10758 0.00001 0.00058 0.00036 0.00094 -3.10664 D294 -0.99529 0.00000 0.00062 0.00020 0.00082 -0.99448 D295 1.09097 0.00002 0.00070 0.00022 0.00092 1.09189 D296 1.00461 0.00001 0.00053 0.00051 0.00105 1.00566 D297 3.11690 0.00001 0.00058 0.00035 0.00092 3.11782 D298 -1.08002 0.00002 0.00066 0.00037 0.00102 -1.07900 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.032456 0.001800 NO RMS Displacement 0.005985 0.001200 NO Predicted change in Energy=-9.264984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 12:43:55 2015, MaxMem= 5426380800 cpu: 7.6 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.65D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.603299 -0.492704 -1.042283 2 7 0 -1.473805 -2.672954 0.500293 3 8 0 -0.146092 1.072476 1.110348 4 8 0 -2.510164 -0.218642 1.505569 5 6 0 -0.451718 2.125650 0.366011 6 6 0 -0.211347 3.415533 0.894455 7 6 0 -0.499259 4.533497 0.123816 8 1 0 -0.315495 5.520129 0.547259 9 6 0 -1.023705 4.436014 -1.171155 10 6 0 -1.259572 3.162709 -1.673155 11 1 0 -1.676116 3.053003 -2.674041 12 6 0 -0.995073 2.009000 -0.927401 13 6 0 0.298581 3.534352 2.304757 14 1 0 1.159297 2.882168 2.481491 15 1 0 -0.472181 3.221487 3.020686 16 6 0 -1.068664 -1.727866 -1.744154 17 6 0 -0.896061 -2.946961 -0.836640 18 1 0 0.579205 4.566330 2.537069 19 6 0 -1.312027 5.675122 -1.982948 20 1 0 -1.953478 6.372319 -1.431601 21 1 0 -1.817087 5.427725 -2.922080 22 1 0 -0.390062 6.213942 -2.233675 23 6 0 -1.391744 0.681107 -1.532061 24 1 0 -1.281179 0.737918 -2.623405 25 1 0 -2.445831 0.471752 -1.328705 26 6 0 0.835406 -0.300634 -1.441162 27 1 0 1.481392 -0.612860 -0.622444 28 1 0 0.996897 0.766724 -1.593398 29 6 0 1.078962 -1.120291 -2.721641 30 1 0 1.868064 -1.855112 -2.546754 31 1 0 1.407080 -0.481197 -3.544988 32 6 0 -0.263017 -1.800878 -3.045321 33 1 0 -0.142381 -2.833362 -3.385355 34 1 0 -0.791175 -1.262044 -3.837621 35 1 0 -2.136156 -1.608443 -1.941478 36 1 0 -1.440915 -3.784334 -1.302154 37 6 0 0.540514 -3.399736 -0.530085 38 1 0 0.931559 -4.026346 -1.335531 39 1 0 1.214567 -2.551216 -0.418304 40 6 0 0.444336 -4.134169 0.817482 41 1 0 0.521507 -5.217754 0.693933 42 1 0 1.239852 -3.807546 1.488250 43 6 0 -0.931684 -3.756162 1.372610 44 1 0 -0.903640 -3.401000 2.401898 45 1 0 -1.615096 -4.614296 1.309868 46 6 0 -2.959267 -2.781274 0.559278 47 1 0 -3.261780 -3.701059 0.037739 48 1 0 -3.192266 -2.917168 1.621497 49 6 0 -3.763181 -1.613037 0.064781 50 6 0 -4.770674 -1.758148 -0.888183 51 1 0 -4.922349 -2.729690 -1.356910 52 6 0 -5.589378 -0.686167 -1.239272 53 6 0 -5.378662 0.536547 -0.591768 54 1 0 -6.014349 1.383014 -0.847695 55 6 0 -4.376222 0.722825 0.357965 56 6 0 -3.542952 -0.368071 0.670083 57 6 0 -6.695977 -0.845885 -2.253361 58 1 0 -6.473127 -1.647893 -2.964455 59 1 0 -6.849929 0.077137 -2.821925 60 1 0 -7.648936 -1.091699 -1.768442 61 6 0 -4.135474 2.052969 1.018260 62 1 0 -4.142316 1.954525 2.109241 63 1 0 -4.900870 2.778998 0.728255 64 1 0 -3.154065 2.456481 0.743951 65 8 0 0.316291 -1.355149 2.128132 66 6 0 1.092666 -0.794337 3.123838 67 6 0 2.242051 0.084870 2.616862 68 8 0 2.815541 0.902590 3.298573 69 8 0 2.622006 -0.216384 1.369625 70 6 0 3.716899 0.515563 0.833222 71 6 0 4.299098 -0.341885 -0.285475 72 8 0 3.842574 -1.384561 -0.683082 73 8 0 5.391967 0.239505 -0.771267 74 6 0 6.095090 -0.405012 -1.866175 75 1 0 5.342468 -0.875071 -2.505462 76 6 0 6.806830 0.707150 -2.614093 77 1 0 7.338532 0.289121 -3.474361 78 1 0 6.091599 1.451329 -2.975992 79 1 0 7.534285 1.204833 -1.964741 80 6 0 7.038715 -1.458587 -1.307520 81 1 0 7.772631 -0.997435 -0.638422 82 1 0 6.487305 -2.225884 -0.757380 83 1 0 7.575075 -1.944139 -2.129009 84 13 0 -0.822652 -0.605175 1.024265 85 6 0 0.268567 -0.033588 4.164120 86 1 0 0.894908 0.321726 4.986200 87 1 0 -0.222990 0.824164 3.695698 88 1 0 -0.496251 -0.706881 4.563147 89 6 0 3.284224 1.896498 0.341542 90 1 0 2.472521 1.816913 -0.384656 91 1 0 2.930758 2.488460 1.187076 92 1 0 4.132943 2.408422 -0.117427 93 1 0 1.619111 -1.616199 3.642102 94 1 0 4.487971 0.627893 1.603272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1033384 0.0600993 0.0526933 Leave Link 202 at Sun May 3 12:43:55 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.7045502573 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1152084130 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.5893418443 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 92 ( 97.87%) GePol: Number of points = 5207 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-09 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 406 GePol: Fraction of low-weight points (<1% of avg) = 7.80% GePol: Cavity surface area = 668.167 Ang**2 GePol: Cavity volume = 858.793 Ang**3 Leave Link 301 at Sun May 3 12:43:55 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 779 780 784 786 787 NAtAll= 94 94. Leave Link 302 at Sun May 3 12:43:58 2015, MaxMem= 5426380800 cpu: 28.6 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 12:43:58 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25519142513 Leave Link 401 at Sun May 3 12:44:16 2015, MaxMem= 5426380800 cpu: 216.2 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62712602173 DIIS: error= 2.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62712602173 IErMin= 1 ErrMin= 2.04D-04 ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=3.67D-03 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62732379002 Delta-E= -0.000197768284 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62732379002 IErMin= 2 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 1.22D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D+00 0.118D+01 Coeff: -0.175D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.18D-03 DE=-1.98D-04 OVMax= 6.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 1.19D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733502488 Delta-E= -0.000011234863 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62733502488 IErMin= 3 ErrMin= 3.48D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 4.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-01 0.441D+00 0.638D+00 Coeff: -0.794D-01 0.441D+00 0.638D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=3.94D-04 DE=-1.12D-05 OVMax= 2.63D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.20D+00 9.34D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733581688 Delta-E= -0.000000792001 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62733581688 IErMin= 4 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-02-0.834D-01 0.341D+00 0.737D+00 Coeff: 0.526D-02-0.834D-01 0.341D+00 0.737D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.61D-04 DE=-7.92D-07 OVMax= 1.26D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.40D-07 CP: 1.00D+00 1.21D+00 1.06D+00 9.59D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733611530 Delta-E= -0.000000298423 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62733611530 IErMin= 5 ErrMin= 4.33D-06 ErrMax= 4.33D-06 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 3.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-02-0.610D-01 0.921D-01 0.280D+00 0.682D+00 Coeff: 0.696D-02-0.610D-01 0.921D-01 0.280D+00 0.682D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=8.65D-05 DE=-2.98D-07 OVMax= 4.93D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.04D-07 CP: 1.00D+00 1.21D+00 1.10D+00 9.31D-01 9.33D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733613402 Delta-E= -0.000000018721 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62733613402 IErMin= 6 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.110D-01-0.245D-01-0.191D-01 0.286D+00 0.767D+00 Coeff: 0.203D-02-0.110D-01-0.245D-01-0.191D-01 0.286D+00 0.767D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.28D-05 DE=-1.87D-08 OVMax= 3.43D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.24D-08 CP: 1.00D+00 1.21D+00 1.11D+00 9.61D-01 1.06D+00 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733613875 Delta-E= -0.000000004728 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62733613875 IErMin= 7 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.589D-02-0.214D-01-0.474D-01-0.163D-01 0.237D+00 Coeff-Com: 0.842D+00 Coeff: -0.410D-03 0.589D-02-0.214D-01-0.474D-01-0.163D-01 0.237D+00 Coeff: 0.842D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=1.50D-05 DE=-4.73D-09 OVMax= 1.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.58D-08 CP: 1.00D+00 1.21D+00 1.11D+00 9.62D-01 1.11D+00 CP: 1.14D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733613948 Delta-E= -0.000000000728 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62733613948 IErMin= 8 ErrMin= 3.88D-07 ErrMax= 3.88D-07 EMaxC= 1.00D-01 BMatC= 5.14D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-03 0.366D-02-0.412D-02-0.140D-01-0.449D-01-0.201D-01 Coeff-Com: 0.293D+00 0.787D+00 Coeff: -0.423D-03 0.366D-02-0.412D-02-0.140D-01-0.449D-01-0.201D-01 Coeff: 0.293D+00 0.787D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.12D-06 DE=-7.28D-10 OVMax= 7.27D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.21D+00 1.11D+00 9.62D-01 1.11D+00 CP: 1.16D+00 1.14D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733613960 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62733613960 IErMin= 9 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 7.39D-12 BMatP= 5.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-04 0.292D-03 0.169D-02 0.225D-02-0.111D-01-0.387D-01 Coeff-Com: -0.306D-01 0.239D+00 0.838D+00 Coeff: -0.713D-04 0.292D-03 0.169D-02 0.225D-02-0.111D-01-0.387D-01 Coeff: -0.306D-01 0.239D+00 0.838D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.99D-09 MaxDP=4.51D-07 DE=-1.18D-10 OVMax= 3.29D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62733614 A.U. after 9 cycles Convg = 0.8991D-08 -V/T = 2.0049 KE= 2.230697250644D+03 PE=-1.875712314646D+04 EE= 7.527209217836D+03 Leave Link 502 at Sun May 3 12:51:30 2015, MaxMem= 5426380800 cpu: 5145.7 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 217 Leave Link 701 at Sun May 3 12:51:48 2015, MaxMem= 5426380800 cpu: 218.1 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 12:51:48 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 12:55:11 2015, MaxMem= 5426380800 cpu: 2435.5 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.79666990D-01-1.96428703D+00-3.46361741D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000072648 -0.000215905 -0.000013804 2 7 -0.000058903 0.000005297 -0.000014337 3 8 -0.000050625 -0.000117313 -0.000177401 4 8 0.000007547 -0.000023733 -0.000027665 5 6 -0.000010054 0.000166701 0.000020360 6 6 -0.000032933 -0.000067945 -0.000017731 7 6 -0.000055813 -0.000024580 0.000035661 8 1 0.000012969 -0.000000910 -0.000008727 9 6 -0.000013043 0.000001000 0.000031150 10 6 -0.000004606 0.000025946 -0.000044680 11 1 -0.000010268 0.000002129 0.000002735 12 6 0.000085832 0.000024745 0.000113838 13 6 0.000140294 -0.000048503 -0.000022782 14 1 -0.000008033 0.000093363 0.000017328 15 1 -0.000043712 -0.000013255 0.000011135 16 6 -0.000011819 -0.000019105 -0.000003273 17 6 0.000010394 -0.000078931 0.000066871 18 1 -0.000007148 0.000014213 -0.000009681 19 6 -0.000009425 -0.000000648 -0.000009068 20 1 0.000007983 -0.000006975 0.000002802 21 1 0.000003237 0.000000829 -0.000007701 22 1 -0.000000169 0.000003271 -0.000020640 23 6 -0.000012569 0.000076787 -0.000104487 24 1 0.000015182 0.000005188 -0.000010586 25 1 -0.000001574 -0.000020445 0.000017937 26 6 0.000105604 -0.000113721 -0.000159192 27 1 0.000035373 0.000090155 0.000071426 28 1 -0.000081387 -0.000014633 -0.000032955 29 6 -0.000006298 -0.000008321 0.000003380 30 1 -0.000050344 -0.000046718 -0.000008201 31 1 0.000031042 0.000027302 0.000000826 32 6 -0.000025106 0.000056897 0.000029229 33 1 -0.000004430 -0.000001033 -0.000014453 34 1 0.000006503 -0.000009173 0.000005887 35 1 -0.000004646 0.000034310 0.000022706 36 1 -0.000004357 0.000008444 -0.000018211 37 6 -0.000004364 -0.000007297 -0.000001519 38 1 -0.000012688 -0.000015482 0.000010910 39 1 0.000031348 0.000037401 0.000017804 40 6 -0.000008695 0.000134536 0.000004726 41 1 -0.000005083 -0.000017126 0.000035517 42 1 -0.000033307 -0.000014016 -0.000026302 43 6 0.000072313 -0.000143303 0.000028029 44 1 -0.000020152 0.000022870 -0.000008567 45 1 -0.000032444 0.000022008 0.000000742 46 6 0.000067352 0.000003167 -0.000018432 47 1 -0.000015147 0.000004781 0.000006135 48 1 -0.000024657 0.000002049 -0.000005943 49 6 0.000093180 -0.000031189 0.000090810 50 6 -0.000070306 0.000004206 -0.000064382 51 1 -0.000003274 0.000000674 0.000004161 52 6 -0.000009308 0.000016784 -0.000001567 53 6 0.000042581 -0.000023566 0.000047343 54 1 0.000000529 -0.000003778 -0.000007013 55 6 -0.000024031 0.000009960 -0.000016909 56 6 -0.000036675 0.000027424 -0.000042527 57 6 0.000003625 -0.000000662 -0.000026541 58 1 0.000004940 -0.000000198 0.000004682 59 1 -0.000004570 0.000001099 0.000005307 60 1 -0.000000839 -0.000003544 0.000002677 61 6 0.000000333 -0.000001509 0.000027759 62 1 0.000003220 0.000005754 -0.000025862 63 1 0.000003237 -0.000004721 -0.000003109 64 1 -0.000006881 -0.000016607 0.000009993 65 8 0.000028670 -0.000326886 0.000324427 66 6 -0.000379351 0.000274527 -0.000065759 67 6 0.000202692 0.000091016 -0.000299016 68 8 -0.000009429 -0.000092349 0.000267645 69 8 -0.000072903 -0.000017885 -0.000040358 70 6 0.000057548 0.000322680 -0.000011479 71 6 0.000110115 0.000068542 0.000363776 72 8 -0.000119867 -0.000017067 -0.000233952 73 8 0.000029185 -0.000032403 -0.000098081 74 6 0.000010931 -0.000053304 -0.000048483 75 1 0.000022923 -0.000008207 0.000004641 76 6 -0.000008852 0.000022756 0.000018155 77 1 -0.000010622 0.000011996 0.000003307 78 1 -0.000012671 -0.000000154 -0.000005583 79 1 -0.000014271 0.000010419 -0.000000791 80 6 0.000016417 -0.000024637 0.000023879 81 1 0.000003575 0.000004083 -0.000006740 82 1 0.000000746 0.000008963 -0.000000424 83 1 0.000002201 0.000044397 -0.000008692 84 13 0.000264307 0.000469875 0.000051211 85 6 0.000071140 -0.000045727 0.000146761 86 1 -0.000018860 -0.000024149 -0.000030788 87 1 0.000013195 -0.000007006 -0.000082222 88 1 0.000001532 -0.000028814 -0.000009865 89 6 0.000001353 -0.000249677 -0.000086803 90 1 0.000022300 -0.000023853 0.000034318 91 1 0.000000025 -0.000107402 0.000023473 92 1 -0.000086797 0.000102654 0.000072479 93 1 0.000020465 -0.000108285 -0.000038512 94 1 -0.000037985 -0.000078548 -0.000042146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469875 RMS 0.000081937 Leave Link 716 at Sun May 3 12:55:11 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293123 RMS 0.000049544 Search for a local minimum. Step number 20 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49544D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -1.35D-05 DEPred=-9.26D-06 R= 1.45D+00 SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.0868D+00 8.2844D-02 Trust test= 1.45D+00 RLast= 2.76D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 0 1 1 1 -1 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00212 0.00256 0.00359 0.00443 0.00454 Eigenvalues --- 0.00512 0.00525 0.00539 0.00578 0.00642 Eigenvalues --- 0.00659 0.00709 0.00743 0.00790 0.00977 Eigenvalues --- 0.00995 0.01058 0.01386 0.01477 0.01491 Eigenvalues --- 0.01525 0.01539 0.01547 0.01588 0.01601 Eigenvalues --- 0.01778 0.01840 0.02064 0.02108 0.02114 Eigenvalues --- 0.02131 0.02144 0.02152 0.02167 0.02179 Eigenvalues --- 0.02194 0.02211 0.02358 0.02433 0.02543 Eigenvalues --- 0.02577 0.02937 0.03106 0.03258 0.03557 Eigenvalues --- 0.03857 0.03974 0.04083 0.04113 0.04172 Eigenvalues --- 0.04222 0.04231 0.04344 0.04393 0.04629 Eigenvalues --- 0.04726 0.04873 0.04913 0.04966 0.05063 Eigenvalues --- 0.05073 0.05142 0.05201 0.05330 0.05422 Eigenvalues --- 0.05475 0.05535 0.05574 0.05640 0.05663 Eigenvalues --- 0.05674 0.05685 0.05690 0.05723 0.05758 Eigenvalues --- 0.05823 0.05828 0.05842 0.05888 0.05956 Eigenvalues --- 0.06011 0.06265 0.06455 0.06760 0.07000 Eigenvalues --- 0.07014 0.07038 0.07069 0.07079 0.07084 Eigenvalues --- 0.07112 0.07122 0.07144 0.07164 0.07195 Eigenvalues --- 0.07265 0.07294 0.07464 0.07547 0.07669 Eigenvalues --- 0.07747 0.07978 0.08305 0.08437 0.08651 Eigenvalues --- 0.09059 0.09368 0.09627 0.09667 0.10036 Eigenvalues --- 0.10392 0.10498 0.10815 0.11237 0.11406 Eigenvalues --- 0.11784 0.12049 0.13497 0.14497 0.15421 Eigenvalues --- 0.15850 0.15938 0.15976 0.15982 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16013 0.16019 0.16033 0.16051 Eigenvalues --- 0.16127 0.16147 0.16524 0.16765 0.16945 Eigenvalues --- 0.17504 0.18806 0.19193 0.19359 0.20025 Eigenvalues --- 0.20222 0.20764 0.21500 0.22542 0.23474 Eigenvalues --- 0.23480 0.23501 0.23558 0.24156 0.24420 Eigenvalues --- 0.24523 0.24931 0.24979 0.24989 0.25000 Eigenvalues --- 0.25005 0.25039 0.25133 0.25457 0.25703 Eigenvalues --- 0.25919 0.26099 0.27089 0.27172 0.27301 Eigenvalues --- 0.28084 0.28430 0.29047 0.29126 0.29395 Eigenvalues --- 0.29601 0.30190 0.30311 0.30441 0.30508 Eigenvalues --- 0.30615 0.30821 0.30873 0.31356 0.31419 Eigenvalues --- 0.31492 0.31501 0.31917 0.31938 0.32063 Eigenvalues --- 0.32155 0.32448 0.33080 0.33464 0.33571 Eigenvalues --- 0.33692 0.33777 0.33809 0.33915 0.34002 Eigenvalues --- 0.34026 0.34104 0.34118 0.34155 0.34157 Eigenvalues --- 0.34195 0.34209 0.34220 0.34242 0.34253 Eigenvalues --- 0.34259 0.34273 0.34277 0.34296 0.34306 Eigenvalues --- 0.34314 0.34325 0.34336 0.34376 0.34396 Eigenvalues --- 0.34404 0.34426 0.34439 0.34469 0.34476 Eigenvalues --- 0.34477 0.34488 0.34503 0.34603 0.34610 Eigenvalues --- 0.34755 0.34767 0.34828 0.34850 0.34860 Eigenvalues --- 0.34887 0.34921 0.34929 0.35247 0.35600 Eigenvalues --- 0.35903 0.36888 0.37658 0.38487 0.39540 Eigenvalues --- 0.40430 0.41736 0.42323 0.42471 0.44118 Eigenvalues --- 0.44211 0.45020 0.45540 0.46369 0.46664 Eigenvalues --- 0.46735 0.47120 0.47514 0.54069 0.55855 Eigenvalues --- 0.58705 0.59384 0.61031 0.99567 1.03109 Eigenvalues --- 1.03833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.03123852D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27819 -0.12773 -0.42323 0.10104 0.17173 Iteration 1 RMS(Cart)= 0.00399647 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82501 0.00001 0.00003 0.00002 0.00004 2.82505 R2 2.82788 0.00007 -0.00009 0.00020 0.00011 2.82799 R3 2.84457 -0.00008 -0.00032 -0.00028 -0.00061 2.84396 R4 3.93289 -0.00013 -0.00057 -0.00115 -0.00173 3.93117 R5 2.80053 0.00003 0.00010 0.00020 0.00029 2.80083 R6 2.82081 0.00005 0.00003 0.00030 0.00033 2.82114 R7 2.81678 0.00005 0.00014 0.00005 0.00020 2.81698 R8 4.21466 -0.00002 0.00003 0.00025 0.00029 4.21495 R9 2.50460 0.00020 0.00032 0.00011 0.00043 2.50503 R10 3.42226 0.00010 0.00005 0.00029 0.00035 3.42261 R11 2.52617 -0.00001 0.00001 0.00003 0.00004 2.52622 R12 3.39560 -0.00002 0.00010 0.00014 0.00023 3.39584 R13 2.67303 -0.00001 0.00010 -0.00020 -0.00010 2.67293 R14 2.66026 0.00006 0.00002 0.00005 0.00007 2.66033 R15 2.62299 -0.00001 -0.00003 -0.00001 -0.00004 2.62295 R16 2.84283 -0.00006 -0.00007 -0.00009 -0.00016 2.84267 R17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 R18 2.64663 -0.00001 -0.00001 0.00002 0.00001 2.64664 R19 2.62457 -0.00003 -0.00006 0.00000 -0.00005 2.62452 R20 2.85187 0.00000 0.00001 -0.00002 -0.00001 2.85186 R21 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05911 R22 2.64369 0.00002 0.00003 0.00003 0.00006 2.64375 R23 2.85734 -0.00006 -0.00012 -0.00011 -0.00023 2.85711 R24 2.06786 -0.00006 -0.00008 0.00005 -0.00003 2.06783 R25 2.07398 -0.00004 -0.00011 -0.00006 -0.00017 2.07381 R26 2.06810 0.00002 0.00002 0.00002 0.00004 2.06815 R27 2.89046 -0.00002 -0.00006 0.00002 -0.00004 2.89042 R28 2.89531 0.00001 0.00012 0.00008 0.00021 2.89552 R29 2.06382 0.00001 -0.00001 0.00002 0.00001 2.06383 R30 2.08279 -0.00002 0.00000 -0.00006 -0.00006 2.08273 R31 2.90473 -0.00005 -0.00004 -0.00012 -0.00016 2.90456 R32 2.07141 -0.00001 -0.00001 -0.00002 -0.00002 2.07138 R33 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 R34 2.07286 0.00000 -0.00002 -0.00001 -0.00003 2.07283 R35 2.07568 -0.00001 -0.00003 -0.00001 -0.00003 2.07564 R36 2.06688 -0.00001 -0.00002 -0.00001 -0.00003 2.06685 R37 2.05718 -0.00011 -0.00018 -0.00020 -0.00038 2.05680 R38 2.06015 0.00002 0.00012 -0.00001 0.00011 2.06026 R39 2.90968 0.00002 0.00002 -0.00002 0.00000 2.90968 R40 2.06424 0.00007 0.00004 0.00014 0.00019 2.06443 R41 2.06491 0.00001 0.00002 0.00001 0.00004 2.06495 R42 2.90851 0.00001 0.00011 0.00003 0.00013 2.90864 R43 2.06681 -0.00001 0.00000 -0.00002 -0.00002 2.06679 R44 2.06753 0.00000 -0.00004 -0.00003 -0.00007 2.06746 R45 2.06517 0.00001 0.00003 0.00002 0.00005 2.06522 R46 2.05870 -0.00001 0.00005 -0.00009 -0.00004 2.05866 R47 2.90587 -0.00005 0.00003 -0.00026 -0.00023 2.90564 R48 2.06610 0.00003 -0.00001 0.00011 0.00010 2.06620 R49 2.06098 0.00005 0.00001 0.00011 0.00012 2.06110 R50 2.89349 0.00002 0.00002 0.00008 0.00009 2.89359 R51 2.05829 0.00001 0.00002 -0.00005 -0.00003 2.05826 R52 2.07645 -0.00004 -0.00005 -0.00012 -0.00017 2.07628 R53 2.07829 -0.00001 0.00000 -0.00004 -0.00004 2.07824 R54 2.07101 0.00000 -0.00001 0.00000 -0.00001 2.07100 R55 2.83810 0.00002 0.00007 -0.00002 0.00005 2.83816 R56 2.63496 -0.00008 -0.00008 -0.00015 -0.00024 2.63472 R57 2.64888 0.00008 0.00011 0.00013 0.00024 2.64912 R58 2.05850 0.00000 -0.00001 0.00000 -0.00001 2.05849 R59 2.63390 0.00000 0.00001 -0.00001 0.00000 2.63390 R60 2.64473 -0.00004 -0.00004 -0.00010 -0.00015 2.64459 R61 2.85245 -0.00001 0.00000 -0.00002 -0.00001 2.85244 R62 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R63 2.63315 0.00003 0.00005 0.00005 0.00010 2.63326 R64 2.66030 0.00000 0.00005 -0.00006 -0.00001 2.66028 R65 2.84291 -0.00001 0.00001 -0.00003 -0.00002 2.84289 R66 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R67 2.06917 0.00000 0.00000 0.00001 0.00001 2.06918 R68 2.07328 0.00000 0.00000 -0.00001 0.00000 2.07328 R69 2.07007 0.00002 0.00003 0.00004 0.00007 2.07014 R70 2.06755 0.00000 0.00000 -0.00001 -0.00001 2.06754 R71 2.07115 0.00001 -0.00002 -0.00001 -0.00003 2.07112 R72 2.61076 0.00024 0.00015 0.00052 0.00067 2.61143 R73 3.31547 0.00025 0.00025 0.00075 0.00099 3.31646 R74 2.89758 -0.00014 -0.00019 -0.00030 -0.00049 2.89709 R75 2.89076 -0.00002 -0.00008 0.00002 -0.00006 2.89071 R76 2.08830 0.00010 0.00020 -0.00002 0.00018 2.08848 R77 2.28515 -0.00020 -0.00019 -0.00011 -0.00029 2.28486 R78 2.52879 -0.00002 -0.00001 0.00009 0.00009 2.52887 R79 2.68731 -0.00001 -0.00012 0.00011 -0.00001 2.68730 R80 2.88185 0.00001 0.00028 0.00023 0.00051 2.88236 R81 2.88821 -0.00028 -0.00048 -0.00031 -0.00079 2.88742 R82 2.07022 0.00008 0.00015 0.00005 0.00020 2.07042 R83 2.27842 -0.00019 -0.00005 -0.00014 -0.00019 2.27823 R84 2.51296 -0.00010 -0.00005 0.00003 -0.00002 2.51293 R85 2.74408 -0.00002 -0.00012 0.00002 -0.00010 2.74398 R86 2.06671 0.00002 0.00004 0.00002 0.00006 2.06677 R87 2.86769 0.00005 0.00005 0.00009 0.00014 2.86783 R88 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1.08397 0.00006 -0.00245 -0.00340 -0.00585 1.07812 D265 2.12833 -0.00011 -0.00447 -0.00420 -0.00867 2.11965 D266 -1.02096 0.00001 -0.00260 -0.00354 -0.00615 -1.02711 D267 -0.96938 0.00004 0.00020 -0.00043 -0.00023 -0.96961 D268 1.11608 0.00001 0.00056 -0.00029 0.00026 1.11634 D269 -3.08297 0.00004 0.00044 -0.00006 0.00038 -3.08259 D270 1.11343 -0.00001 0.00009 -0.00022 -0.00013 1.11330 D271 -3.08430 -0.00005 0.00045 -0.00009 0.00036 -3.08394 D272 -1.00016 -0.00002 0.00033 0.00014 0.00047 -0.99969 D273 -3.08205 0.00002 -0.00010 -0.00044 -0.00054 -3.08259 D274 -0.99660 -0.00001 0.00026 -0.00031 -0.00005 -0.99664 D275 1.08754 0.00001 0.00014 -0.00008 0.00007 1.08761 D276 -3.12485 -0.00005 -0.00198 0.00067 -0.00130 -3.12616 D277 0.00914 0.00007 -0.00013 0.00131 0.00119 0.01033 D278 0.61763 0.00001 0.00000 0.00157 0.00157 0.61920 D279 2.67738 0.00003 -0.00009 0.00173 0.00165 2.67902 D280 -1.46702 0.00002 -0.00003 0.00177 0.00174 -1.46528 D281 -3.11521 0.00001 0.00006 -0.00009 -0.00003 -3.11524 D282 -1.02576 0.00001 0.00010 -0.00005 0.00006 -1.02570 D283 1.08079 0.00001 0.00012 -0.00005 0.00007 1.08086 D284 -1.09203 0.00000 -0.00007 0.00005 -0.00002 -1.09205 D285 0.99742 0.00001 -0.00002 0.00009 0.00007 0.99749 D286 3.10397 0.00001 -0.00001 0.00009 0.00008 3.10405 D287 1.07557 -0.00001 -0.00004 -0.00018 -0.00022 1.07535 D288 -3.11816 -0.00001 0.00000 -0.00014 -0.00014 -3.11830 D289 -1.01162 -0.00001 0.00002 -0.00014 -0.00012 -1.01174 D290 -1.05204 0.00000 0.00064 0.00038 0.00102 -1.05102 D291 1.06013 0.00000 0.00062 0.00036 0.00098 1.06111 D292 -3.13669 0.00000 0.00067 0.00045 0.00112 -3.13557 D293 -3.10664 0.00000 0.00071 0.00045 0.00116 -3.10549 D294 -0.99448 0.00001 0.00068 0.00043 0.00111 -0.99337 D295 1.09189 0.00001 0.00074 0.00052 0.00126 1.09314 D296 1.00566 0.00000 0.00074 0.00054 0.00127 1.00693 D297 3.11782 0.00001 0.00071 0.00052 0.00123 3.11905 D298 -1.07900 0.00001 0.00076 0.00061 0.00137 -1.07763 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023453 0.001800 NO RMS Displacement 0.003995 0.001200 NO Predicted change in Energy=-4.992678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 12:55:12 2015, MaxMem= 5426380800 cpu: 7.8 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.61D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.603886 -0.490707 -1.041604 2 7 0 -1.476781 -2.671632 0.497874 3 8 0 -0.147888 1.073059 1.112814 4 8 0 -2.513276 -0.218336 1.505226 5 6 0 -0.450862 2.127056 0.368154 6 6 0 -0.208776 3.416363 0.897073 7 6 0 -0.492020 4.534891 0.125563 8 1 0 -0.307029 5.521118 0.549408 9 6 0 -1.013301 4.438585 -1.170781 10 6 0 -1.251276 3.165833 -1.673109 11 1 0 -1.665290 3.057023 -2.675134 12 6 0 -0.991657 2.011550 -0.926472 13 6 0 0.299502 3.534135 2.307968 14 1 0 1.163180 2.885464 2.483079 15 1 0 -0.469961 3.216437 3.023030 16 6 0 -1.069530 -1.724613 -1.745544 17 6 0 -0.899187 -2.945035 -0.839420 18 1 0 0.576080 4.566736 2.542460 19 6 0 -1.296261 5.678359 -1.983429 20 1 0 -1.938633 6.376582 -1.434483 21 1 0 -1.798175 5.432024 -2.924524 22 1 0 -0.372374 6.215587 -2.230406 23 6 0 -1.390367 0.684508 -1.531355 24 1 0 -1.279709 0.741347 -2.622670 25 1 0 -2.444789 0.476678 -1.328263 26 6 0 0.835457 -0.299938 -1.437586 27 1 0 1.479642 -0.615706 -0.619074 28 1 0 0.999414 0.767627 -1.586089 29 6 0 1.079586 -1.116281 -2.720071 30 1 0 1.869401 -1.850885 -2.546879 31 1 0 1.407084 -0.474857 -3.541879 32 6 0 -0.262052 -1.796743 -3.045753 33 1 0 -0.140751 -2.829097 -3.385905 34 1 0 -0.789232 -1.257789 -3.838575 35 1 0 -2.136567 -1.603748 -1.944479 36 1 0 -1.445122 -3.781154 -1.305848 37 6 0 0.536993 -3.399482 -0.533928 38 1 0 0.926677 -4.027044 -1.339330 39 1 0 1.211822 -2.551400 -0.423721 40 6 0 0.441393 -4.133159 0.813954 41 1 0 0.518389 -5.216785 0.690193 42 1 0 1.237385 -3.806761 1.484370 43 6 0 -0.934464 -3.755340 1.369749 44 1 0 -0.905683 -3.400063 2.398961 45 1 0 -1.617965 -4.613321 1.307472 46 6 0 -2.962330 -2.780026 0.557213 47 1 0 -3.264898 -3.699728 0.035608 48 1 0 -3.194839 -2.916015 1.619521 49 6 0 -3.766327 -1.611576 0.063271 50 6 0 -4.773895 -1.756072 -0.889524 51 1 0 -4.925974 -2.727456 -1.358434 52 6 0 -5.592363 -0.683779 -1.240204 53 6 0 -5.380995 0.538736 -0.592703 54 1 0 -6.016319 1.385538 -0.848425 55 6 0 -4.378386 0.724567 0.357019 56 6 0 -3.545706 -0.366785 0.669086 57 6 0 -6.699615 -0.843021 -2.253645 58 1 0 -6.477748 -1.645368 -2.964667 59 1 0 -6.853233 0.079960 -2.822376 60 1 0 -7.652461 -1.088039 -1.768106 61 6 0 -4.137092 2.054659 1.017194 62 1 0 -4.145046 1.956512 2.108233 63 1 0 -4.901734 2.781157 0.726386 64 1 0 -3.155149 2.457380 0.743698 65 8 0 0.314958 -1.357313 2.124680 66 6 0 1.091938 -0.798269 3.121399 67 6 0 2.239837 0.083640 2.616539 68 8 0 2.812151 0.901649 3.298616 69 8 0 2.621953 -0.217327 1.369845 70 6 0 3.718743 0.513331 0.835583 71 6 0 4.300002 -0.345017 -0.283279 72 8 0 3.844747 -1.389803 -0.676480 73 8 0 5.391367 0.236578 -0.772162 74 6 0 6.093278 -0.410300 -1.866384 75 1 0 5.339864 -0.881563 -2.503903 76 6 0 6.804654 0.700058 -2.617473 77 1 0 7.335429 0.280016 -3.477353 78 1 0 6.089409 1.443747 -2.980295 79 1 0 7.532975 1.198924 -1.969966 80 6 0 7.037133 -1.463000 -1.306631 81 1 0 7.771129 -1.000768 -0.638352 82 1 0 6.486038 -2.229653 -0.755284 83 1 0 7.573336 -1.949427 -2.127662 84 13 0 -0.825534 -0.604196 1.023723 85 6 0 0.267624 -0.044566 4.166583 86 1 0 0.893806 0.306543 4.990600 87 1 0 -0.225593 0.815335 3.703915 88 1 0 -0.495862 -0.721492 4.562078 89 6 0 3.290881 1.895998 0.345862 90 1 0 2.479869 1.819886 -0.381548 91 1 0 2.938513 2.487715 1.192013 92 1 0 4.141859 2.405878 -0.111706 93 1 0 1.620363 -1.621524 3.635631 94 1 0 4.489620 0.621704 1.606549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1033194 0.0600853 0.0526788 Leave Link 202 at Sun May 3 12:55:13 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.0643163626 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151515969 Hartrees. Nuclear repulsion after empirical dispersion term = 6756.9491647657 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5211 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 399 GePol: Fraction of low-weight points (<1% of avg) = 7.66% GePol: Cavity surface area = 668.368 Ang**2 GePol: Cavity volume = 858.910 Ang**3 Leave Link 301 at Sun May 3 12:55:13 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 775 776 779 783 NAtAll= 94 94. Leave Link 302 at Sun May 3 12:55:15 2015, MaxMem= 5426380800 cpu: 29.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 12:55:16 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25523046714 Leave Link 401 at Sun May 3 12:55:34 2015, MaxMem= 5426380800 cpu: 217.3 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62724750075 DIIS: error= 1.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62724750075 IErMin= 1 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 5.47D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=2.68D-03 OVMax= 1.16D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.56D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733694506 Delta-E= -0.000089444302 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62733694506 IErMin= 2 ErrMin= 4.95D-05 ErrMax= 4.95D-05 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D+00 0.117D+01 Coeff: -0.167D+00 0.117D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.18D-06 MaxDP=5.95D-04 DE=-8.94D-05 OVMax= 4.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734227867 Delta-E= -0.000005333619 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62734227867 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 2.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-01 0.458D+00 0.626D+00 Coeff: -0.833D-01 0.458D+00 0.626D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=3.15D-04 DE=-5.33D-06 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.18D+00 9.19D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734278785 Delta-E= -0.000000509177 Rises=F Damp=F DIIS: error= 8.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62734278785 IErMin= 4 ErrMin= 8.53D-06 ErrMax= 8.53D-06 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-02-0.669D-01 0.277D+00 0.788D+00 Coeff: 0.188D-02-0.669D-01 0.277D+00 0.788D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.42D-07 MaxDP=1.74D-04 DE=-5.09D-07 OVMax= 6.18D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-07 CP: 1.00D+00 1.19D+00 1.04D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734290743 Delta-E= -0.000000119577 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62734290743 IErMin= 5 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.666D-02-0.628D-01 0.756D-01 0.342D+00 0.639D+00 Coeff: 0.666D-02-0.628D-01 0.756D-01 0.342D+00 0.639D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=3.98D-05 DE=-1.20D-07 OVMax= 2.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.19D+00 1.07D+00 1.02D+00 9.69D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734291769 Delta-E= -0.000000010261 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62734291769 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.195D-01-0.975D-02 0.332D-01 0.291D+00 0.702D+00 Coeff: 0.289D-02-0.195D-01-0.975D-02 0.332D-01 0.291D+00 0.702D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=7.59D-06 DE=-1.03D-08 OVMax= 7.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.88D-08 CP: 1.00D+00 1.19D+00 1.08D+00 1.04D+00 1.03D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734291951 Delta-E= -0.000000001821 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62734291951 IErMin= 7 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-05 0.284D-02-0.147D-01-0.402D-01-0.565D-04 0.240D+00 Coeff-Com: 0.812D+00 Coeff: -0.775D-05 0.284D-02-0.147D-01-0.402D-01-0.565D-04 0.240D+00 Coeff: 0.812D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=1.29D-05 DE=-1.82D-09 OVMax= 3.77D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 1.00D+00 1.19D+00 1.08D+00 1.05D+00 1.08D+00 CP: 1.20D+00 9.95D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734291963 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62734291963 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-03 0.312D-02-0.386D-02-0.172D-01-0.302D-01 0.616D-02 Coeff-Com: 0.283D+00 0.759D+00 Coeff: -0.310D-03 0.312D-02-0.386D-02-0.172D-01-0.302D-01 0.616D-02 Coeff: 0.283D+00 0.759D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=2.21D-06 DE=-1.22D-10 OVMax= 1.12D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.49D-09 CP: 1.00D+00 1.19D+00 1.09D+00 1.05D+00 1.09D+00 CP: 1.24D+00 1.06D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734291988 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 4.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62734291988 IErMin= 9 ErrMin= 4.90D-08 ErrMax= 4.90D-08 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.763D-03 0.141D-03-0.177D-02-0.979D-02-0.211D-01 Coeff-Com: 0.124D-01 0.245D+00 0.775D+00 Coeff: -0.101D-03 0.763D-03 0.141D-03-0.177D-02-0.979D-02-0.211D-01 Coeff: 0.124D-01 0.245D+00 0.775D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=4.72D-07 DE=-2.51D-10 OVMax= 5.86D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62734292 A.U. after 9 cycles Convg = 0.5012D-08 -V/T = 2.0049 KE= 2.230696261630D+03 PE=-1.875584181392D+04 EE= 7.526569044608D+03 Leave Link 502 at Sun May 3 13:02:44 2015, MaxMem= 5426380800 cpu: 5099.5 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 13:03:02 2015, MaxMem= 5426380800 cpu: 221.9 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 13:03:02 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 13:06:25 2015, MaxMem= 5426380800 cpu: 2428.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.80593213D-01-1.96087346D+00-3.46544325D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000014769 -0.000133232 -0.000065400 2 7 -0.000023427 -0.000099079 0.000036206 3 8 0.000074992 -0.000007459 -0.000170829 4 8 -0.000107121 0.000009751 -0.000001929 5 6 -0.000104439 0.000016484 0.000042441 6 6 -0.000023446 -0.000035025 -0.000010430 7 6 -0.000022723 0.000003876 0.000021847 8 1 0.000001762 -0.000000968 -0.000001268 9 6 -0.000020212 0.000002663 0.000002469 10 6 -0.000000331 -0.000000402 -0.000024013 11 1 0.000004556 0.000000575 -0.000001389 12 6 0.000092877 0.000028675 0.000023250 13 6 0.000043377 -0.000027661 0.000009917 14 1 -0.000003418 0.000019729 -0.000024868 15 1 -0.000017443 -0.000038273 0.000018202 16 6 0.000023692 0.000038645 0.000021506 17 6 0.000065877 -0.000034297 0.000010740 18 1 0.000016948 0.000013768 -0.000014661 19 6 0.000002721 -0.000008699 -0.000000112 20 1 0.000009023 -0.000003810 -0.000008690 21 1 -0.000002623 0.000005321 -0.000005668 22 1 -0.000000615 0.000003323 -0.000014649 23 6 0.000003858 0.000083479 -0.000045211 24 1 -0.000000725 0.000000348 -0.000000612 25 1 0.000038085 -0.000035079 -0.000007066 26 6 0.000001476 0.000014810 -0.000026671 27 1 -0.000030523 0.000012493 -0.000056132 28 1 -0.000037110 -0.000039504 -0.000003951 29 6 -0.000032798 0.000048423 0.000033236 30 1 0.000000378 -0.000004173 0.000009392 31 1 0.000013730 0.000011936 -0.000008541 32 6 -0.000034364 -0.000026622 0.000011225 33 1 0.000011631 0.000005269 -0.000000337 34 1 -0.000001902 0.000005753 0.000009005 35 1 0.000004708 0.000019790 -0.000005931 36 1 0.000004428 0.000021556 -0.000009300 37 6 -0.000057206 0.000022737 -0.000038508 38 1 0.000013440 0.000003995 0.000000843 39 1 0.000029274 -0.000093787 -0.000015272 40 6 0.000034206 -0.000015150 0.000025682 41 1 -0.000013803 -0.000021809 -0.000009657 42 1 0.000019365 0.000021543 -0.000006673 43 6 -0.000043551 -0.000010177 0.000023070 44 1 0.000008109 -0.000013431 -0.000002753 45 1 0.000007221 0.000010379 0.000042987 46 6 0.000003465 0.000012075 -0.000010327 47 1 0.000004589 0.000009547 0.000007312 48 1 -0.000005802 -0.000007794 -0.000002397 49 6 -0.000041891 -0.000002593 0.000021923 50 6 -0.000023916 -0.000009572 -0.000004129 51 1 0.000000314 -0.000001094 0.000007294 52 6 0.000020224 0.000016321 -0.000001039 53 6 0.000011107 0.000001616 0.000003388 54 1 0.000007089 -0.000004207 -0.000001579 55 6 -0.000027787 -0.000012359 0.000035276 56 6 0.000018483 -0.000019259 0.000013820 57 6 -0.000007167 0.000004943 -0.000009751 58 1 0.000003405 -0.000002269 0.000004833 59 1 -0.000000712 -0.000000464 0.000003976 60 1 -0.000001170 -0.000002447 0.000003494 61 6 0.000022188 -0.000028335 -0.000010451 62 1 -0.000004566 0.000011823 -0.000005811 63 1 -0.000005218 0.000001558 -0.000002497 64 1 -0.000026918 -0.000013602 0.000020835 65 8 -0.000093393 -0.000000688 0.000146771 66 6 -0.000138743 -0.000026014 -0.000044871 67 6 0.000173107 0.000109868 -0.000009616 68 8 -0.000029397 -0.000075465 -0.000033725 69 8 0.000015677 0.000068815 -0.000010018 70 6 -0.000017060 0.000059144 0.000089199 71 6 0.000044934 -0.000015853 0.000054556 72 8 -0.000042874 0.000020750 -0.000018722 73 8 0.000101473 0.000031074 -0.000051745 74 6 -0.000002998 -0.000035404 0.000015039 75 1 0.000006763 0.000005512 0.000003883 76 6 -0.000017876 -0.000004774 -0.000010824 77 1 0.000004418 0.000007748 -0.000004151 78 1 0.000002967 0.000005986 -0.000009575 79 1 -0.000000860 0.000005789 -0.000000410 80 6 -0.000016461 -0.000041053 -0.000002396 81 1 -0.000002354 0.000000204 0.000004205 82 1 -0.000003250 0.000015583 0.000004452 83 1 -0.000005110 0.000026155 0.000007543 84 13 0.000120359 0.000262776 -0.000034686 85 6 0.000023682 0.000005710 0.000186296 86 1 -0.000047393 -0.000003358 -0.000021689 87 1 0.000017649 0.000056058 -0.000032749 88 1 -0.000007922 -0.000003876 -0.000007244 89 6 -0.000073127 -0.000091722 -0.000020121 90 1 0.000053246 -0.000001997 0.000002995 91 1 0.000035127 -0.000066086 0.000030116 92 1 0.000040966 0.000050339 0.000005330 93 1 0.000007596 -0.000080265 -0.000028435 94 1 -0.000028047 -0.000015525 -0.000045075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262776 RMS 0.000041974 Leave Link 716 at Sun May 3 13:06:25 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000347581 RMS 0.000047656 Search for a local minimum. Step number 21 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47656D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -6.78D-06 DEPred=-4.99D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 3.65D-02 DXNew= 1.0868D+00 1.0935D-01 Trust test= 1.36D+00 RLast= 3.65D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 1 0 1 1 1 -1 0 1 1 1 1 -1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00204 0.00219 0.00351 0.00422 0.00457 Eigenvalues --- 0.00510 0.00516 0.00538 0.00562 0.00642 Eigenvalues --- 0.00653 0.00700 0.00732 0.00770 0.00976 Eigenvalues --- 0.00995 0.01060 0.01350 0.01479 0.01499 Eigenvalues --- 0.01521 0.01540 0.01555 0.01594 0.01604 Eigenvalues --- 0.01735 0.01800 0.02072 0.02109 0.02119 Eigenvalues --- 0.02133 0.02146 0.02151 0.02168 0.02179 Eigenvalues --- 0.02200 0.02269 0.02364 0.02427 0.02551 Eigenvalues --- 0.02572 0.02984 0.03095 0.03275 0.03559 Eigenvalues --- 0.03956 0.03974 0.04105 0.04128 0.04181 Eigenvalues --- 0.04221 0.04284 0.04365 0.04489 0.04644 Eigenvalues --- 0.04804 0.04894 0.04907 0.04961 0.05065 Eigenvalues --- 0.05080 0.05132 0.05194 0.05314 0.05442 Eigenvalues --- 0.05479 0.05553 0.05580 0.05645 0.05662 Eigenvalues --- 0.05669 0.05683 0.05690 0.05722 0.05769 Eigenvalues --- 0.05824 0.05829 0.05863 0.05898 0.05955 Eigenvalues --- 0.06005 0.06211 0.06387 0.06733 0.06950 Eigenvalues --- 0.07030 0.07052 0.07079 0.07080 0.07083 Eigenvalues --- 0.07112 0.07122 0.07144 0.07174 0.07197 Eigenvalues --- 0.07267 0.07291 0.07463 0.07519 0.07606 Eigenvalues --- 0.07726 0.07841 0.08293 0.08436 0.08739 Eigenvalues --- 0.09055 0.09369 0.09604 0.09668 0.10029 Eigenvalues --- 0.10325 0.10574 0.10890 0.11277 0.11361 Eigenvalues --- 0.11590 0.11938 0.13625 0.14557 0.15489 Eigenvalues --- 0.15891 0.15938 0.15961 0.15979 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16008 0.16014 0.16018 0.16032 0.16067 Eigenvalues --- 0.16130 0.16159 0.16280 0.16866 0.16939 Eigenvalues --- 0.17381 0.18806 0.19312 0.19356 0.19964 Eigenvalues --- 0.20589 0.20733 0.21410 0.22759 0.23474 Eigenvalues --- 0.23484 0.23504 0.23555 0.24038 0.24415 Eigenvalues --- 0.24705 0.24925 0.24959 0.24988 0.24997 Eigenvalues --- 0.25002 0.25025 0.25104 0.25540 0.25737 Eigenvalues --- 0.25911 0.26221 0.27090 0.27252 0.27424 Eigenvalues --- 0.28082 0.28429 0.29050 0.29302 0.29470 Eigenvalues --- 0.29692 0.30061 0.30234 0.30440 0.30526 Eigenvalues --- 0.30693 0.30817 0.30913 0.31378 0.31419 Eigenvalues --- 0.31493 0.31541 0.31935 0.31960 0.32072 Eigenvalues --- 0.32174 0.32462 0.33252 0.33461 0.33564 Eigenvalues --- 0.33692 0.33790 0.33811 0.33908 0.34002 Eigenvalues --- 0.34027 0.34104 0.34111 0.34155 0.34157 Eigenvalues --- 0.34208 0.34218 0.34232 0.34253 0.34258 Eigenvalues --- 0.34268 0.34273 0.34277 0.34291 0.34312 Eigenvalues --- 0.34320 0.34325 0.34340 0.34378 0.34395 Eigenvalues --- 0.34403 0.34424 0.34439 0.34469 0.34476 Eigenvalues --- 0.34479 0.34486 0.34497 0.34604 0.34623 Eigenvalues --- 0.34745 0.34816 0.34850 0.34856 0.34885 Eigenvalues --- 0.34921 0.34929 0.34943 0.35253 0.35656 Eigenvalues --- 0.36005 0.37333 0.37802 0.38249 0.39865 Eigenvalues --- 0.40217 0.41815 0.42349 0.42800 0.44123 Eigenvalues --- 0.44171 0.45024 0.45508 0.46369 0.46667 Eigenvalues --- 0.46753 0.47114 0.47623 0.54255 0.55920 Eigenvalues --- 0.58620 0.59573 0.62739 0.99594 1.03086 Eigenvalues --- 1.20512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.01969950D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98165 0.33027 -0.17479 -0.27634 0.13922 Iteration 1 RMS(Cart)= 0.00562235 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82505 0.00001 0.00001 0.00006 0.00007 2.82512 R2 2.82799 0.00008 -0.00006 0.00028 0.00022 2.82821 R3 2.84396 0.00004 -0.00019 -0.00019 -0.00038 2.84358 R4 3.93117 -0.00015 -0.00046 -0.00134 -0.00180 3.92937 R5 2.80083 -0.00002 0.00009 0.00000 0.00009 2.80091 R6 2.82114 0.00001 0.00010 0.00019 0.00029 2.82143 R7 2.81698 -0.00003 0.00010 -0.00007 0.00003 2.81701 R8 4.21495 0.00013 -0.00027 0.00103 0.00075 4.21570 R9 2.50503 -0.00001 0.00010 0.00003 0.00013 2.50516 R10 3.42261 -0.00001 0.00010 0.00014 0.00024 3.42285 R11 2.52622 0.00000 0.00001 0.00005 0.00006 2.52628 R12 3.39584 -0.00014 0.00014 -0.00013 0.00001 3.39585 R13 2.67293 -0.00004 0.00009 -0.00015 -0.00006 2.67287 R14 2.66033 0.00004 0.00001 0.00013 0.00014 2.66046 R15 2.62295 0.00001 -0.00001 0.00001 0.00000 2.62295 R16 2.84267 -0.00001 -0.00002 -0.00004 -0.00005 2.84261 R17 2.05842 0.00000 0.00000 -0.00001 0.00000 2.05842 R18 2.64664 0.00000 -0.00002 0.00000 -0.00001 2.64662 R19 2.62452 0.00001 -0.00002 0.00003 0.00001 2.62452 R20 2.85186 0.00000 0.00001 -0.00001 0.00000 2.85186 R21 2.05911 0.00000 -0.00001 0.00000 -0.00001 2.05910 R22 2.64375 0.00000 0.00000 0.00000 0.00000 2.64376 R23 2.85711 0.00001 -0.00009 0.00001 -0.00009 2.85702 R24 2.06783 -0.00002 -0.00008 -0.00002 -0.00010 2.06773 R25 2.07381 -0.00001 -0.00003 -0.00006 -0.00008 2.07373 R26 2.06815 0.00001 0.00000 0.00004 0.00004 2.06819 R27 2.89042 0.00007 -0.00008 0.00034 0.00025 2.89067 R28 2.89552 0.00003 0.00003 0.00014 0.00017 2.89569 R29 2.06383 0.00001 -0.00001 0.00005 0.00004 2.06387 R30 2.08273 -0.00001 0.00001 -0.00005 -0.00005 2.08268 R31 2.90456 0.00007 -0.00012 0.00016 0.00004 2.90461 R32 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R33 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 R34 2.07283 0.00000 -0.00002 0.00000 -0.00002 2.07281 R35 2.07564 0.00000 -0.00002 0.00000 -0.00002 2.07562 R36 2.06685 0.00004 0.00000 0.00004 0.00004 2.06689 R37 2.05680 0.00004 -0.00006 -0.00007 -0.00013 2.05668 R38 2.06026 -0.00002 0.00006 -0.00009 -0.00003 2.06023 R39 2.90968 0.00003 0.00002 0.00005 0.00007 2.90975 R40 2.06443 0.00001 0.00001 0.00005 0.00006 2.06449 R41 2.06495 0.00000 0.00001 0.00001 0.00002 2.06497 R42 2.90864 0.00003 0.00005 0.00000 0.00005 2.90868 R43 2.06679 0.00000 0.00000 -0.00001 0.00000 2.06678 R44 2.06746 0.00001 -0.00002 0.00000 -0.00002 2.06744 R45 2.06522 -0.00001 0.00001 -0.00001 0.00001 2.06523 R46 2.05866 -0.00007 0.00007 -0.00018 -0.00011 2.05855 R47 2.90564 -0.00003 0.00000 -0.00017 -0.00017 2.90547 R48 2.06620 0.00001 -0.00001 0.00007 0.00007 2.06627 R49 2.06110 -0.00001 -0.00001 0.00002 0.00001 2.06111 R50 2.89359 -0.00008 0.00008 -0.00014 -0.00005 2.89353 R51 2.05826 0.00001 -0.00002 -0.00002 -0.00004 2.05822 R52 2.07628 0.00001 -0.00006 -0.00005 -0.00010 2.07617 R53 2.07824 0.00000 -0.00001 -0.00002 -0.00003 2.07822 R54 2.07100 0.00001 -0.00001 0.00001 0.00000 2.07100 R55 2.83816 -0.00003 -0.00001 -0.00013 -0.00014 2.83801 R56 2.63472 0.00000 -0.00005 -0.00008 -0.00013 2.63459 R57 2.64912 -0.00002 0.00004 0.00004 0.00008 2.64919 R58 2.05849 0.00000 -0.00001 0.00001 0.00000 2.05849 R59 2.63390 0.00001 0.00001 0.00001 0.00002 2.63392 R60 2.64459 -0.00001 -0.00002 -0.00007 -0.00009 2.64450 R61 2.85244 0.00000 0.00000 -0.00002 -0.00001 2.85243 R62 2.05807 0.00000 0.00001 0.00000 0.00001 2.05808 R63 2.63326 0.00002 0.00004 0.00005 0.00008 2.63334 R64 2.66028 -0.00004 0.00002 -0.00005 -0.00003 2.66025 R65 2.84289 -0.00001 0.00001 -0.00003 -0.00002 2.84287 R66 2.06883 0.00001 0.00000 0.00001 0.00001 2.06884 R67 2.06918 0.00000 0.00000 0.00000 0.00001 2.06919 R68 2.07328 0.00000 0.00000 -0.00001 0.00000 2.07328 R69 2.07014 0.00000 0.00002 0.00002 0.00004 2.07018 R70 2.06754 0.00000 -0.00001 0.00000 -0.00001 2.06753 R71 2.07112 0.00003 0.00000 0.00002 0.00002 2.07114 R72 2.61143 -0.00010 0.00016 0.00022 0.00038 2.61181 R73 3.31646 -0.00006 0.00017 0.00029 0.00046 3.31693 R74 2.89709 -0.00019 0.00000 -0.00038 -0.00038 2.89672 R75 2.89071 -0.00009 -0.00004 -0.00020 -0.00025 2.89046 R76 2.08848 0.00007 0.00005 0.00018 0.00023 2.08871 R77 2.28486 0.00002 -0.00007 -0.00009 -0.00015 2.28471 R78 2.52887 0.00003 -0.00001 -0.00001 -0.00002 2.52885 R79 2.68730 -0.00009 -0.00006 0.00002 -0.00004 2.68726 R80 2.88236 -0.00002 0.00027 0.00007 0.00034 2.88270 R81 2.88742 -0.00011 -0.00013 -0.00043 -0.00056 2.88687 R82 2.07042 0.00005 0.00003 0.00016 0.00019 2.07061 R83 2.27823 -0.00005 0.00000 -0.00008 -0.00009 2.27814 R84 2.51293 -0.00009 0.00002 -0.00009 -0.00007 2.51286 R85 2.74398 0.00003 -0.00008 0.00003 -0.00005 2.74393 R86 2.06677 0.00001 0.00002 0.00002 0.00004 2.06681 R87 2.86783 0.00000 0.00001 0.00004 0.00005 2.86788 R88 2.87360 0.00002 0.00000 0.00002 0.00002 2.87362 R89 2.06798 0.00000 0.00001 0.00000 0.00001 2.06798 R90 2.06689 0.00000 -0.00001 0.00000 -0.00001 2.06688 R91 2.06887 0.00000 0.00000 0.00001 0.00001 2.06888 R92 2.06923 0.00000 0.00000 0.00000 0.00001 2.06924 R93 2.06616 -0.00001 0.00001 -0.00003 -0.00002 2.06614 R94 2.06855 0.00000 -0.00001 -0.00002 -0.00003 2.06853 R95 2.06524 0.00005 -0.00009 0.00013 0.00003 2.06528 R96 2.06729 0.00006 0.00001 0.00014 0.00015 2.06744 R97 2.06798 0.00000 -0.00001 0.00002 0.00001 2.06799 R98 2.06375 0.00004 0.00004 0.00000 0.00004 2.06379 R99 2.06168 -0.00004 -0.00003 -0.00008 -0.00012 2.06156 R100 2.06449 -0.00001 0.00002 0.00011 0.00013 2.06462 A1 1.90750 -0.00001 0.00004 0.00000 0.00003 1.90754 A2 1.85316 0.00001 0.00009 -0.00005 0.00004 1.85320 A3 1.97064 0.00003 -0.00002 0.00021 0.00019 1.97083 A4 1.89334 0.00003 0.00004 0.00021 0.00025 1.89359 A5 1.88784 -0.00002 -0.00013 -0.00022 -0.00036 1.88748 A6 1.94985 -0.00004 -0.00001 -0.00013 -0.00014 1.94972 A7 1.82500 -0.00001 0.00004 0.00011 0.00015 1.82515 A8 1.99420 0.00001 0.00007 -0.00025 -0.00018 1.99402 A9 1.84410 -0.00002 -0.00004 -0.00001 -0.00004 1.84406 A10 1.86083 -0.00001 0.00005 -0.00038 -0.00033 1.86050 A11 2.01430 0.00006 -0.00022 0.00066 0.00044 2.01474 A12 1.92729 -0.00002 0.00008 -0.00011 -0.00002 1.92727 A13 2.24359 -0.00002 0.00009 0.00011 0.00020 2.24379 A14 2.13401 -0.00009 -0.00010 -0.00017 -0.00027 2.13375 A15 2.06642 -0.00003 0.00014 -0.00018 -0.00003 2.06639 A16 2.14024 0.00000 -0.00006 0.00004 -0.00003 2.14021 A17 2.07649 0.00003 -0.00008 0.00014 0.00007 2.07656 A18 2.08493 -0.00001 0.00002 -0.00007 -0.00005 2.08487 A19 2.07136 -0.00001 0.00009 -0.00008 0.00001 2.07137 A20 2.12609 0.00003 -0.00011 0.00015 0.00004 2.12613 A21 2.06995 0.00000 -0.00001 0.00002 0.00001 2.06996 A22 2.13534 0.00000 0.00002 0.00002 0.00003 2.13537 A23 2.07788 -0.00001 -0.00001 -0.00003 -0.00005 2.07783 A24 2.05056 0.00001 -0.00002 0.00003 0.00000 2.05057 A25 2.10798 -0.00001 0.00001 -0.00007 -0.00006 2.10792 A26 2.12463 0.00001 0.00002 0.00005 0.00006 2.12470 A27 2.08200 0.00000 -0.00001 0.00001 0.00000 2.08200 A28 2.13091 0.00000 0.00002 0.00000 0.00002 2.13093 A29 2.07019 0.00000 -0.00001 -0.00001 -0.00002 2.07017 A30 2.08792 -0.00002 0.00003 -0.00013 -0.00010 2.08782 A31 2.14270 -0.00002 -0.00009 -0.00015 -0.00025 2.14246 A32 2.05074 0.00004 0.00003 0.00030 0.00033 2.05107 A33 1.95021 0.00003 -0.00011 0.00000 -0.00010 1.95011 A34 1.93003 0.00001 0.00008 0.00018 0.00026 1.93030 A35 1.93930 -0.00001 0.00001 -0.00011 -0.00010 1.93920 A36 1.85202 -0.00002 0.00000 -0.00004 -0.00004 1.85198 A37 1.90240 -0.00001 -0.00005 -0.00010 -0.00016 1.90225 A38 1.88676 0.00001 0.00006 0.00008 0.00014 1.88690 A39 1.92296 0.00001 -0.00004 0.00034 0.00030 1.92325 A40 1.84864 -0.00001 -0.00008 -0.00002 -0.00010 1.84854 A41 1.87418 -0.00001 0.00013 -0.00032 -0.00019 1.87399 A42 1.98936 0.00000 0.00009 -0.00005 0.00004 1.98940 A43 1.88076 0.00000 -0.00004 0.00018 0.00014 1.88090 A44 1.94499 0.00001 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1.86642 A63 1.90859 -0.00001 -0.00001 -0.00001 -0.00002 1.90857 A64 1.87947 0.00002 -0.00011 0.00012 0.00001 1.87947 A65 1.87926 -0.00002 -0.00011 0.00008 -0.00003 1.87922 A66 1.87288 -0.00003 0.00003 -0.00028 -0.00025 1.87263 A67 1.95921 0.00004 0.00005 0.00031 0.00036 1.95957 A68 1.96260 -0.00001 0.00014 -0.00022 -0.00008 1.96252 A69 1.91675 0.00000 -0.00004 0.00001 -0.00003 1.91673 A70 1.94199 0.00000 0.00003 -0.00002 0.00001 1.94200 A71 1.84671 0.00000 0.00008 -0.00004 0.00003 1.84675 A72 1.87262 0.00001 -0.00008 0.00012 0.00005 1.87267 A73 1.94599 -0.00001 0.00005 0.00011 0.00016 1.94615 A74 1.94079 0.00000 -0.00004 -0.00019 -0.00023 1.94057 A75 1.83277 0.00001 0.00006 0.00014 0.00020 1.83298 A76 1.94636 -0.00001 0.00003 -0.00008 -0.00005 1.94631 A77 1.91538 0.00000 -0.00003 0.00002 -0.00002 1.91536 A78 1.96755 0.00001 -0.00007 0.00004 -0.00003 1.96752 A79 1.93431 -0.00001 0.00002 -0.00006 -0.00004 1.93427 A80 1.86822 0.00000 -0.00001 -0.00005 -0.00006 1.86816 A81 1.93530 -0.00002 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A100 1.83282 0.00002 0.00003 -0.00007 -0.00004 1.83278 A101 2.05310 -0.00007 -0.00008 -0.00017 -0.00025 2.05285 A102 1.87298 -0.00001 0.00003 0.00011 0.00014 1.87312 A103 1.92554 0.00000 0.00009 -0.00003 0.00006 1.92560 A104 1.87733 0.00004 -0.00009 0.00019 0.00011 1.87744 A105 2.13056 -0.00003 0.00006 -0.00001 0.00005 2.13061 A106 2.05381 0.00004 -0.00008 -0.00002 -0.00010 2.05371 A107 2.09565 -0.00001 0.00003 0.00003 0.00006 2.09571 A108 2.08000 -0.00001 -0.00001 -0.00002 -0.00003 2.07997 A109 2.11364 0.00001 -0.00001 0.00005 0.00004 2.11368 A110 2.08950 -0.00001 0.00002 -0.00002 -0.00001 2.08950 A111 2.05664 -0.00001 0.00001 -0.00004 -0.00003 2.05661 A112 2.11591 0.00000 0.00002 0.00003 0.00004 2.11596 A113 2.11017 0.00001 -0.00002 0.00001 -0.00001 2.11016 A114 2.07428 0.00000 0.00002 0.00002 0.00004 2.07432 A115 2.14184 -0.00001 0.00002 0.00000 0.00001 2.14186 A116 2.06698 0.00001 -0.00004 -0.00002 -0.00005 2.06692 A117 2.06381 0.00002 -0.00002 0.00006 0.00004 2.06385 A118 2.13223 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-0.00016 -0.00092 3.04760 D248 -1.12498 0.00012 -0.00067 -0.00022 -0.00089 -1.12587 D249 0.95332 0.00014 -0.00077 0.00005 -0.00073 0.95259 D250 -0.97369 -0.00013 -0.00075 -0.00064 -0.00139 -0.97508 D251 1.13599 -0.00014 -0.00065 -0.00070 -0.00135 1.13463 D252 -3.06890 -0.00013 -0.00076 -0.00043 -0.00119 -3.07009 D253 0.97497 0.00001 -0.00080 -0.00018 -0.00098 0.97399 D254 3.08465 0.00000 -0.00071 -0.00024 -0.00095 3.08370 D255 -1.12024 0.00002 -0.00081 0.00002 -0.00079 -1.12103 D256 -3.09840 -0.00014 -0.00115 0.00004 -0.00111 -3.09951 D257 -0.04498 -0.00011 -0.00083 -0.00063 -0.00146 -0.04645 D258 2.75325 -0.00002 0.00132 0.00008 0.00141 2.75466 D259 -1.38507 -0.00001 0.00148 0.00053 0.00201 -1.38306 D260 0.73033 -0.00004 0.00163 0.00040 0.00204 0.73237 D261 0.07876 -0.00008 -0.00039 -0.00275 -0.00314 0.07561 D262 -3.06800 -0.00006 -0.00059 -0.00126 -0.00184 -3.06985 D263 -2.05831 0.00006 -0.00052 -0.00278 -0.00331 -2.06162 D264 1.07812 0.00008 -0.00072 -0.00128 -0.00200 1.07611 D265 2.11965 -0.00001 -0.00060 -0.00301 -0.00360 2.11605 D266 -1.02711 0.00000 -0.00079 -0.00151 -0.00230 -1.02941 D267 -0.96961 0.00003 0.00053 0.00072 0.00125 -0.96836 D268 1.11634 -0.00003 0.00088 0.00011 0.00099 1.11733 D269 -3.08259 0.00001 0.00071 0.00053 0.00124 -3.08135 D270 1.11330 0.00001 0.00043 0.00088 0.00132 1.11461 D271 -3.08394 -0.00005 0.00078 0.00027 0.00105 -3.08289 D272 -0.99969 -0.00002 0.00061 0.00069 0.00130 -0.99838 D273 -3.08259 0.00005 0.00041 0.00095 0.00136 -3.08124 D274 -0.99664 -0.00001 0.00076 0.00034 0.00109 -0.99555 D275 1.08761 0.00003 0.00059 0.00076 0.00134 1.08895 D276 -3.12616 -0.00002 -0.00028 -0.00068 -0.00096 -3.12712 D277 0.01033 -0.00001 -0.00048 0.00080 0.00033 0.01065 D278 0.61920 0.00001 -0.00054 0.00121 0.00067 0.61987 D279 2.67902 0.00001 -0.00064 0.00122 0.00058 2.67960 D280 -1.46528 -0.00001 -0.00058 0.00111 0.00053 -1.46475 D281 -3.11524 0.00002 -0.00011 0.00034 0.00022 -3.11501 D282 -1.02570 0.00002 -0.00010 0.00035 0.00025 -1.02546 D283 1.08086 0.00001 -0.00007 0.00030 0.00023 1.08110 D284 -1.09205 0.00000 -0.00022 0.00033 0.00011 -1.09194 D285 0.99749 0.00000 -0.00020 0.00034 0.00013 0.99762 D286 3.10405 0.00000 -0.00017 0.00029 0.00012 3.10417 D287 1.07535 -0.00001 -0.00020 0.00023 0.00003 1.07538 D288 -3.11830 -0.00001 -0.00019 0.00024 0.00005 -3.11825 D289 -1.01174 -0.00001 -0.00016 0.00019 0.00004 -1.01170 D290 -1.05102 0.00001 0.00010 0.00063 0.00074 -1.05028 D291 1.06111 0.00002 0.00005 0.00072 0.00077 1.06187 D292 -3.13557 0.00002 0.00006 0.00075 0.00081 -3.13476 D293 -3.10549 -0.00001 0.00013 0.00048 0.00060 -3.10488 D294 -0.99337 0.00000 0.00007 0.00056 0.00064 -0.99273 D295 1.09314 0.00000 0.00009 0.00060 0.00068 1.09382 D296 1.00693 -0.00001 0.00017 0.00052 0.00070 1.00763 D297 3.11905 -0.00001 0.00012 0.00061 0.00073 3.11978 D298 -1.07763 0.00000 0.00014 0.00064 0.00078 -1.07685 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.031190 0.001800 NO RMS Displacement 0.005622 0.001200 NO Predicted change in Energy=-3.208559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 13:06:26 2015, MaxMem= 5426380800 cpu: 7.6 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.84D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.603858 -0.489688 -1.039765 2 7 0 -1.485438 -2.670584 0.495135 3 8 0 -0.147899 1.070550 1.118320 4 8 0 -2.516361 -0.215591 1.504220 5 6 0 -0.444970 2.126371 0.373738 6 6 0 -0.200101 3.414268 0.904721 7 6 0 -0.476307 4.534483 0.133111 8 1 0 -0.289482 5.519669 0.558565 9 6 0 -0.993240 4.441250 -1.165189 10 6 0 -1.234908 3.169856 -1.669199 11 1 0 -1.646180 3.063489 -2.672612 12 6 0 -0.982694 2.013960 -0.922517 13 6 0 0.302901 3.528915 2.317732 14 1 0 1.166087 2.880101 2.494416 15 1 0 -0.468914 3.209442 3.029392 16 6 0 -1.072468 -1.720993 -1.746362 17 6 0 -0.907611 -2.943758 -0.842156 18 1 0 0.578583 4.561043 2.555438 19 6 0 -1.268628 5.682831 -1.977675 20 1 0 -1.910550 6.382817 -1.430456 21 1 0 -1.767921 5.439276 -2.920885 22 1 0 -0.341878 6.216958 -2.220581 23 6 0 -1.385917 0.688945 -1.528732 24 1 0 -1.274792 0.746367 -2.619958 25 1 0 -2.441134 0.484507 -1.326209 26 6 0 0.836595 -0.303140 -1.432956 27 1 0 1.478295 -0.623389 -0.614323 28 1 0 1.004746 0.764222 -1.578086 29 6 0 1.079565 -1.116544 -2.717571 30 1 0 1.868003 -1.853075 -2.546089 31 1 0 1.408421 -0.473545 -3.537618 32 6 0 -0.263317 -1.793462 -3.045620 33 1 0 -0.144026 -2.825702 -3.386820 34 1 0 -0.788186 -1.252396 -3.838519 35 1 0 -2.138775 -1.596058 -1.946816 36 1 0 -1.456354 -3.776909 -1.310536 37 6 0 0.526646 -3.403999 -0.536191 38 1 0 0.914744 -4.031644 -1.342297 39 1 0 1.204393 -2.558588 -0.423960 40 6 0 0.427334 -4.139677 0.810227 41 1 0 0.499895 -5.223398 0.684312 42 1 0 1.224319 -3.818077 1.481787 43 6 0 -0.947214 -3.757298 1.366065 44 1 0 -0.917369 -3.403262 2.395652 45 1 0 -1.633837 -4.612630 1.302679 46 6 0 -2.971343 -2.775068 0.553007 47 1 0 -3.275891 -3.693513 0.030374 48 1 0 -3.205165 -2.911155 1.615017 49 6 0 -3.771409 -1.604002 0.059108 50 6 0 -4.777981 -1.744734 -0.895203 51 1 0 -4.932212 -2.715287 -1.365127 52 6 0 -5.592788 -0.669759 -1.246230 53 6 0 -5.378465 0.551671 -0.597760 54 1 0 -6.010617 1.400696 -0.853984 55 6 0 -4.376603 0.733805 0.353529 56 6 0 -3.548020 -0.360399 0.666441 57 6 0 -6.699203 -0.824953 -2.261201 58 1 0 -6.479144 -1.627846 -2.972175 59 1 0 -6.848917 0.098706 -2.829879 60 1 0 -7.653519 -1.066858 -1.776993 61 6 0 -4.131608 2.062925 1.014276 62 1 0 -4.143204 1.965025 2.105324 63 1 0 -4.892304 2.792622 0.721156 64 1 0 -3.147128 2.461379 0.743622 65 8 0 0.311968 -1.363167 2.121518 66 6 0 1.090424 -0.808497 3.119806 67 6 0 2.239244 0.073540 2.617881 68 8 0 2.812644 0.889291 3.301605 69 8 0 2.621327 -0.225308 1.370680 70 6 0 3.718114 0.506127 0.837526 71 6 0 4.297708 -0.349931 -0.284197 72 8 0 3.842908 -1.394828 -0.677491 73 8 0 5.387744 0.233201 -0.774107 74 6 0 6.088526 -0.411871 -1.870084 75 1 0 5.334461 -0.882554 -2.507296 76 6 0 6.798340 0.699973 -2.620502 77 1 0 7.328055 0.281498 -3.481802 78 1 0 6.082260 1.443922 -2.981125 79 1 0 7.527400 1.198176 -1.973308 80 6 0 7.033787 -1.464924 -1.313349 81 1 0 7.768073 -1.003392 -0.644899 82 1 0 6.483845 -2.233104 -0.762998 83 1 0 7.569535 -1.949157 -2.135955 84 13 0 -0.829064 -0.605137 1.024108 85 6 0 0.266796 -0.056551 4.166605 86 1 0 0.892861 0.290521 4.992444 87 1 0 -0.224278 0.806045 3.706489 88 1 0 -0.498358 -0.733302 4.559179 89 6 0 3.290885 1.890426 0.352812 90 1 0 2.478115 1.817385 -0.372982 91 1 0 2.940972 2.479806 1.201529 92 1 0 4.141393 2.400763 -0.105287 93 1 0 1.617555 -1.634137 3.631803 94 1 0 4.489952 0.611316 1.608112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032779 0.0601120 0.0527032 Leave Link 202 at Sun May 3 13:06:26 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.4084165930 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151737288 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.2932428642 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5216 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.77D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 411 GePol: Fraction of low-weight points (<1% of avg) = 7.88% GePol: Cavity surface area = 668.367 Ang**2 GePol: Cavity volume = 858.878 Ang**3 Leave Link 301 at Sun May 3 13:06:27 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 779 783 NAtAll= 94 94. Leave Link 302 at Sun May 3 13:06:29 2015, MaxMem= 5426380800 cpu: 28.8 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 13:06:29 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25518186203 Leave Link 401 at Sun May 3 13:06:48 2015, MaxMem= 5426380800 cpu: 219.3 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62715746228 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62715746228 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=2.65D-03 OVMax= 1.63D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.82D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62733559609 Delta-E= -0.000178133818 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62733559609 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 7.12D-05 EMaxC= 1.00D-01 BMatC= 4.31D-06 BMatP= 1.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D+00 0.117D+01 Coeff: -0.174D+00 0.117D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=7.07D-04 DE=-1.78D-04 OVMax= 5.99D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.26D-06 CP: 1.00D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734596946 Delta-E= -0.000010373366 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62734596946 IErMin= 3 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 8.02D-07 BMatP= 4.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-01 0.394D+00 0.677D+00 Coeff: -0.716D-01 0.394D+00 0.677D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=3.63D-04 DE=-1.04D-05 OVMax= 2.30D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 1.19D+00 9.94D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734654750 Delta-E= -0.000000578044 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62734654750 IErMin= 4 ErrMin= 1.98D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 8.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-02-0.103D+00 0.370D+00 0.724D+00 Coeff: 0.800D-02-0.103D+00 0.370D+00 0.724D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.45D-04 DE=-5.78D-07 OVMax= 1.00D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.20D+00 1.13D+00 9.17D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734680329 Delta-E= -0.000000255786 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62734680329 IErMin= 5 ErrMin= 3.05D-06 ErrMax= 3.05D-06 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.693D-02-0.628D-01 0.113D+00 0.289D+00 0.654D+00 Coeff: 0.693D-02-0.628D-01 0.113D+00 0.289D+00 0.654D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=7.08D-05 DE=-2.56D-07 OVMax= 2.02D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.73D-07 CP: 1.00D+00 1.20D+00 1.16D+00 8.99D-01 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734681614 Delta-E= -0.000000012851 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62734681614 IErMin= 6 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.661D-02-0.257D-01-0.205D-01 0.274D+00 0.777D+00 Coeff: 0.136D-02-0.661D-02-0.257D-01-0.205D-01 0.274D+00 0.777D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=9.69D-06 DE=-1.29D-08 OVMax= 1.44D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.37D-08 CP: 1.00D+00 1.20D+00 1.17D+00 9.26D-01 1.14D+00 CP: 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734681906 Delta-E= -0.000000002923 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62734681906 IErMin= 7 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 2.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-03 0.559D-02-0.238D-01-0.437D-01 0.191D-01 0.287D+00 Coeff-Com: 0.756D+00 Coeff: -0.365D-03 0.559D-02-0.238D-01-0.437D-01 0.191D-01 0.287D+00 Coeff: 0.756D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.81D-08 MaxDP=1.92D-05 DE=-2.92D-09 OVMax= 7.32D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 1.00D+00 1.20D+00 1.17D+00 9.27D-01 1.20D+00 CP: 1.18D+00 9.11D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734681942 Delta-E= -0.000000000357 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62734681942 IErMin= 8 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-03 0.284D-02-0.567D-02-0.135D-01-0.244D-01 0.143D-01 Coeff-Com: 0.270D+00 0.757D+00 Coeff: -0.289D-03 0.284D-02-0.567D-02-0.135D-01-0.244D-01 0.143D-01 Coeff: 0.270D+00 0.757D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=1.44D-06 DE=-3.57D-10 OVMax= 3.17D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.63D-09 CP: 1.00D+00 1.20D+00 1.17D+00 9.28D-01 1.21D+00 CP: 1.20D+00 1.00D+00 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734681967 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62734681967 IErMin= 9 ErrMin= 7.83D-08 ErrMax= 7.83D-08 EMaxC= 1.00D-01 BMatC= 4.27D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-04 0.237D-03 0.129D-02 0.125D-02-0.114D-01-0.349D-01 Coeff-Com: -0.101D-01 0.272D+00 0.782D+00 Coeff: -0.527D-04 0.237D-03 0.129D-02 0.125D-02-0.114D-01-0.349D-01 Coeff: -0.101D-01 0.272D+00 0.782D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.20D-09 MaxDP=6.43D-07 DE=-2.46D-10 OVMax= 1.77D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62734682 A.U. after 9 cycles Convg = 0.7200D-08 -V/T = 2.0049 KE= 2.230696842933D+03 PE=-1.875652858164D+04 EE= 7.526911149023D+03 Leave Link 502 at Sun May 3 13:14:00 2015, MaxMem= 5426380800 cpu: 5134.7 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 220 Leave Link 701 at Sun May 3 13:14:18 2015, MaxMem= 5426380800 cpu: 218.0 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 13:14:19 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 13:17:40 2015, MaxMem= 5426380800 cpu: 2410.0 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.72438461D-01-1.95494754D+00-3.46778962D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000045817 -0.000096819 -0.000092486 2 7 0.000027359 -0.000159945 0.000023472 3 8 0.000089670 0.000126869 -0.000091244 4 8 -0.000095247 -0.000029656 0.000003918 5 6 -0.000064238 -0.000073444 0.000016993 6 6 0.000014918 -0.000009065 -0.000009631 7 6 -0.000012352 0.000008377 0.000004646 8 1 -0.000008960 -0.000003514 0.000003851 9 6 -0.000001533 0.000007189 -0.000009372 10 6 0.000009780 -0.000011036 -0.000010074 11 1 0.000008028 0.000000878 -0.000003405 12 6 0.000031471 -0.000001189 -0.000015354 13 6 -0.000003827 0.000002510 0.000029401 14 1 -0.000046762 -0.000036344 -0.000022294 15 1 0.000012868 -0.000032840 0.000020480 16 6 0.000029282 0.000049551 0.000034797 17 6 0.000016622 0.000022734 -0.000042592 18 1 0.000021382 0.000002150 -0.000011212 19 6 -0.000003869 -0.000014004 0.000007235 20 1 0.000008515 -0.000002140 -0.000012299 21 1 -0.000005850 0.000004396 -0.000004579 22 1 0.000000040 0.000004190 -0.000012203 23 6 0.000018474 0.000081374 0.000018907 24 1 -0.000012455 0.000000159 0.000001551 25 1 0.000021887 -0.000020360 -0.000007575 26 6 -0.000029743 0.000041009 0.000037397 27 1 -0.000031420 -0.000022994 -0.000050737 28 1 -0.000020543 -0.000028643 0.000012307 29 6 -0.000033424 0.000021401 0.000007653 30 1 0.000013189 0.000009388 0.000004159 31 1 0.000002902 0.000003625 -0.000021336 32 6 -0.000016173 -0.000038826 -0.000005677 33 1 0.000012327 0.000002422 -0.000000876 34 1 0.000003517 0.000006755 0.000008787 35 1 0.000000873 -0.000016865 -0.000009962 36 1 -0.000005970 0.000011509 0.000013686 37 6 -0.000045584 0.000021712 0.000015233 38 1 0.000018668 0.000011024 0.000005545 39 1 0.000003196 -0.000024034 -0.000015388 40 6 0.000030309 -0.000069076 0.000025174 41 1 -0.000011252 -0.000014457 -0.000029792 42 1 -0.000002104 0.000056660 -0.000002913 43 6 -0.000058466 0.000068866 0.000061149 44 1 -0.000010204 0.000002177 -0.000038862 45 1 0.000021758 -0.000003302 0.000032012 46 6 -0.000033731 0.000026923 -0.000018949 47 1 0.000017214 0.000005312 0.000005521 48 1 0.000007700 -0.000008787 0.000002301 49 6 -0.000052907 0.000006386 -0.000045971 50 6 0.000013523 -0.000002359 0.000015001 51 1 0.000000412 -0.000004224 0.000004030 52 6 0.000012947 0.000012659 0.000011738 53 6 -0.000015635 0.000002522 -0.000023714 54 1 0.000005082 -0.000003324 -0.000002772 55 6 -0.000003372 -0.000000769 0.000044323 56 6 0.000025671 0.000000421 0.000070976 57 6 -0.000005835 -0.000003035 -0.000000892 58 1 0.000002073 -0.000002479 0.000002123 59 1 0.000000926 -0.000001892 0.000000821 60 1 -0.000002441 -0.000000666 0.000001524 61 6 0.000027926 -0.000029459 -0.000032921 62 1 -0.000003179 0.000010341 0.000001987 63 1 -0.000003021 -0.000000259 -0.000002078 64 1 -0.000004848 -0.000013983 0.000007974 65 8 -0.000140999 -0.000052979 0.000149863 66 6 0.000097928 -0.000002565 -0.000116885 67 6 0.000121327 0.000045965 0.000268929 68 8 -0.000011245 -0.000059082 -0.000198331 69 8 0.000023480 0.000119150 0.000016174 70 6 -0.000051566 -0.000121174 0.000148478 71 6 -0.000012262 -0.000046863 -0.000124258 72 8 -0.000023776 0.000020645 0.000044741 73 8 0.000097252 0.000036036 -0.000017493 74 6 -0.000016430 0.000007295 0.000048103 75 1 -0.000005320 0.000005217 0.000001497 76 6 -0.000018942 -0.000006471 0.000001803 77 1 0.000005225 0.000008154 -0.000006391 78 1 0.000004620 0.000004547 -0.000006517 79 1 0.000003103 0.000000466 -0.000002579 80 6 -0.000000127 -0.000015082 -0.000033323 81 1 -0.000002901 -0.000003344 0.000007467 82 1 -0.000007310 0.000003099 0.000005690 83 1 -0.000002189 0.000013100 0.000009166 84 13 -0.000037678 0.000143691 -0.000084052 85 6 0.000010560 -0.000002538 0.000039332 86 1 -0.000046492 0.000000649 -0.000032920 87 1 0.000004834 -0.000007305 -0.000011214 88 1 -0.000007070 0.000003447 -0.000020651 89 6 -0.000098463 0.000030549 0.000048462 90 1 0.000025247 0.000001309 -0.000006083 91 1 0.000027477 -0.000022072 -0.000004389 92 1 0.000075508 0.000032084 -0.000029894 93 1 0.000052050 0.000004487 0.000006563 94 1 0.000002774 0.000007883 -0.000010800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268929 RMS 0.000043844 Leave Link 716 at Sun May 3 13:17:40 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000273895 RMS 0.000034366 Search for a local minimum. Step number 22 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34366D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.90D-06 DEPred=-3.21D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.0868D+00 7.4188D-02 Trust test= 1.22D+00 RLast= 2.47D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 1 1 0 1 1 1 -1 0 1 1 1 1 -1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00186 0.00230 0.00349 0.00408 0.00460 Eigenvalues --- 0.00497 0.00513 0.00537 0.00549 0.00641 Eigenvalues --- 0.00647 0.00686 0.00729 0.00779 0.00975 Eigenvalues --- 0.00998 0.01059 0.01348 0.01482 0.01484 Eigenvalues --- 0.01521 0.01539 0.01556 0.01591 0.01598 Eigenvalues --- 0.01691 0.01796 0.02077 0.02111 0.02121 Eigenvalues --- 0.02132 0.02146 0.02152 0.02168 0.02179 Eigenvalues --- 0.02201 0.02275 0.02395 0.02430 0.02569 Eigenvalues --- 0.02577 0.03010 0.03205 0.03272 0.03558 Eigenvalues --- 0.03948 0.03970 0.04112 0.04140 0.04182 Eigenvalues --- 0.04226 0.04279 0.04356 0.04483 0.04671 Eigenvalues --- 0.04806 0.04891 0.04911 0.05006 0.05063 Eigenvalues --- 0.05097 0.05133 0.05204 0.05335 0.05458 Eigenvalues --- 0.05482 0.05544 0.05582 0.05607 0.05651 Eigenvalues --- 0.05668 0.05684 0.05692 0.05741 0.05789 Eigenvalues --- 0.05825 0.05828 0.05857 0.05894 0.05938 Eigenvalues --- 0.05991 0.06328 0.06359 0.06710 0.06949 Eigenvalues --- 0.07033 0.07070 0.07078 0.07082 0.07083 Eigenvalues --- 0.07113 0.07122 0.07146 0.07171 0.07192 Eigenvalues --- 0.07266 0.07290 0.07463 0.07577 0.07601 Eigenvalues --- 0.07716 0.07793 0.08299 0.08489 0.08677 Eigenvalues --- 0.09065 0.09374 0.09568 0.09670 0.10028 Eigenvalues --- 0.10387 0.10642 0.10987 0.11272 0.11502 Eigenvalues --- 0.11688 0.12096 0.13612 0.14650 0.15185 Eigenvalues --- 0.15887 0.15944 0.15947 0.15982 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16007 0.16011 0.16025 0.16043 0.16073 Eigenvalues --- 0.16136 0.16137 0.16303 0.16864 0.16935 Eigenvalues --- 0.17338 0.19003 0.19098 0.19357 0.20163 Eigenvalues --- 0.20545 0.20648 0.21572 0.23442 0.23474 Eigenvalues --- 0.23494 0.23512 0.23552 0.24146 0.24429 Eigenvalues --- 0.24843 0.24939 0.24964 0.24987 0.25002 Eigenvalues --- 0.25018 0.25022 0.25101 0.25719 0.25882 Eigenvalues --- 0.26035 0.26382 0.27095 0.27232 0.27487 Eigenvalues --- 0.28289 0.28441 0.29056 0.29197 0.29462 Eigenvalues --- 0.29846 0.30148 0.30436 0.30481 0.30539 Eigenvalues --- 0.30676 0.30759 0.30970 0.31372 0.31419 Eigenvalues --- 0.31493 0.31529 0.31935 0.31966 0.32098 Eigenvalues --- 0.32158 0.32435 0.33311 0.33468 0.33612 Eigenvalues --- 0.33695 0.33795 0.33809 0.34001 0.34026 Eigenvalues --- 0.34038 0.34105 0.34110 0.34155 0.34157 Eigenvalues --- 0.34208 0.34219 0.34233 0.34253 0.34259 Eigenvalues --- 0.34270 0.34277 0.34286 0.34301 0.34313 Eigenvalues --- 0.34323 0.34327 0.34357 0.34379 0.34399 Eigenvalues --- 0.34411 0.34419 0.34439 0.34470 0.34477 Eigenvalues --- 0.34485 0.34494 0.34520 0.34605 0.34619 Eigenvalues --- 0.34794 0.34830 0.34855 0.34886 0.34920 Eigenvalues --- 0.34927 0.34937 0.34987 0.35334 0.35443 Eigenvalues --- 0.36108 0.37175 0.37766 0.38452 0.39681 Eigenvalues --- 0.40254 0.41833 0.42325 0.42713 0.44085 Eigenvalues --- 0.44176 0.45028 0.45524 0.46390 0.46668 Eigenvalues --- 0.46748 0.47314 0.48106 0.54228 0.56019 Eigenvalues --- 0.58961 0.59680 0.63323 0.99304 1.02838 Eigenvalues --- 1.12230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.04189816D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28825 -0.15495 -0.31474 0.08392 0.09752 Iteration 1 RMS(Cart)= 0.00231424 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82512 0.00001 0.00003 0.00008 0.00011 2.82523 R2 2.82821 0.00008 0.00011 0.00012 0.00024 2.82844 R3 2.84358 0.00007 -0.00008 -0.00010 -0.00019 2.84340 R4 3.92937 -0.00009 -0.00051 -0.00093 -0.00144 3.92792 R5 2.80091 -0.00003 0.00000 -0.00004 -0.00004 2.80087 R6 2.82143 -0.00005 0.00002 -0.00010 -0.00008 2.82134 R7 2.81701 -0.00003 -0.00002 -0.00001 -0.00003 2.81698 R8 4.21570 0.00001 0.00049 0.00018 0.00067 4.21637 R9 2.50516 -0.00013 0.00007 -0.00011 -0.00003 2.50513 R10 3.42285 -0.00002 0.00004 0.00007 0.00012 3.42297 R11 2.52628 0.00003 0.00002 0.00009 0.00011 2.52639 R12 3.39585 -0.00010 -0.00013 -0.00011 -0.00024 3.39560 R13 2.67287 -0.00006 -0.00009 0.00002 -0.00007 2.67279 R14 2.66046 0.00000 0.00006 0.00005 0.00010 2.66057 R15 2.62295 0.00001 0.00000 0.00000 0.00000 2.62294 R16 2.84261 0.00000 -0.00004 -0.00001 -0.00005 2.84256 R17 2.05842 0.00000 0.00000 0.00000 -0.00001 2.05841 R18 2.64662 0.00001 0.00001 -0.00001 0.00000 2.64662 R19 2.62452 0.00002 0.00000 0.00002 0.00002 2.62455 R20 2.85186 -0.00001 -0.00001 -0.00001 -0.00002 2.85184 R21 2.05910 0.00000 0.00000 0.00000 0.00001 2.05911 R22 2.64376 0.00000 0.00002 -0.00002 0.00000 2.64375 R23 2.85702 0.00002 -0.00001 -0.00003 -0.00004 2.85698 R24 2.06773 0.00005 0.00000 0.00006 0.00007 2.06780 R25 2.07373 0.00001 -0.00004 -0.00003 -0.00006 2.07367 R26 2.06819 0.00000 0.00002 0.00001 0.00003 2.06821 R27 2.89067 0.00001 0.00009 0.00006 0.00015 2.89083 R28 2.89569 0.00000 0.00006 0.00005 0.00010 2.89580 R29 2.06387 -0.00001 0.00002 -0.00002 0.00000 2.06387 R30 2.08268 0.00000 -0.00003 0.00000 -0.00003 2.08265 R31 2.90461 0.00002 0.00007 0.00007 0.00014 2.90475 R32 2.07138 0.00001 0.00000 0.00002 0.00001 2.07139 R33 2.06859 0.00000 0.00000 -0.00001 -0.00001 2.06858 R34 2.07281 0.00000 0.00000 -0.00001 -0.00001 2.07281 R35 2.07562 0.00000 0.00000 -0.00001 -0.00001 2.07561 R36 2.06689 0.00002 0.00002 0.00004 0.00006 2.06695 R37 2.05668 0.00006 -0.00007 0.00005 -0.00002 2.05666 R38 2.06023 -0.00002 -0.00003 -0.00001 -0.00004 2.06019 R39 2.90975 0.00000 0.00001 0.00000 0.00000 2.90975 R40 2.06449 -0.00001 0.00006 -0.00006 -0.00001 2.06449 R41 2.06497 -0.00001 0.00000 -0.00002 -0.00002 2.06496 R42 2.90868 0.00003 0.00001 0.00010 0.00011 2.90880 R43 2.06678 0.00000 -0.00001 0.00001 0.00000 2.06678 R44 2.06744 0.00001 0.00000 0.00000 0.00000 2.06745 R45 2.06523 0.00000 0.00001 -0.00001 0.00000 2.06523 R46 2.05855 -0.00001 -0.00008 -0.00001 -0.00009 2.05846 R47 2.90547 0.00001 -0.00005 0.00007 0.00002 2.90549 R48 2.06627 0.00000 0.00004 -0.00002 0.00002 2.06628 R49 2.06111 0.00000 0.00004 -0.00003 0.00001 2.06111 R50 2.89353 -0.00003 -0.00007 -0.00005 -0.00012 2.89342 R51 2.05822 0.00004 0.00001 0.00010 0.00011 2.05834 R52 2.07617 0.00003 -0.00001 0.00002 0.00001 2.07619 R53 2.07822 0.00001 -0.00001 0.00002 0.00001 2.07823 R54 2.07100 0.00001 0.00001 0.00000 0.00001 2.07101 R55 2.83801 -0.00001 -0.00001 -0.00007 -0.00009 2.83793 R56 2.63459 0.00002 -0.00004 0.00001 -0.00004 2.63456 R57 2.64919 -0.00004 0.00005 -0.00008 -0.00003 2.64916 R58 2.05849 0.00000 0.00001 0.00000 0.00001 2.05850 R59 2.63392 0.00000 0.00000 0.00002 0.00002 2.63394 R60 2.64450 0.00001 -0.00003 0.00001 -0.00002 2.64447 R61 2.85243 0.00000 -0.00001 -0.00001 -0.00002 2.85240 R62 2.05808 0.00000 0.00000 0.00001 0.00000 2.05808 R63 2.63334 -0.00001 0.00001 0.00001 0.00002 2.63336 R64 2.66025 -0.00001 -0.00002 0.00001 -0.00001 2.66024 R65 2.84287 0.00000 -0.00002 0.00000 -0.00002 2.84285 R66 2.06884 0.00000 0.00001 0.00000 0.00001 2.06885 R67 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R68 2.07328 0.00000 0.00000 -0.00001 -0.00001 2.07327 R69 2.07018 -0.00001 0.00001 -0.00001 0.00000 2.07018 R70 2.06753 0.00000 0.00000 -0.00001 0.00000 2.06753 R71 2.07114 0.00001 0.00001 -0.00001 0.00000 2.07114 R72 2.61181 -0.00019 0.00010 -0.00004 0.00006 2.61187 R73 3.31693 -0.00011 0.00013 0.00003 0.00016 3.31709 R74 2.89672 -0.00007 -0.00022 -0.00005 -0.00026 2.89645 R75 2.89046 0.00002 -0.00008 0.00001 -0.00008 2.89038 R76 2.08871 -0.00002 0.00010 -0.00004 0.00006 2.08877 R77 2.28471 0.00013 -0.00005 0.00006 0.00001 2.28472 R78 2.52885 0.00009 0.00002 0.00008 0.00010 2.52895 R79 2.68726 -0.00003 -0.00001 0.00003 0.00002 2.68729 R80 2.88270 -0.00007 0.00002 -0.00003 -0.00001 2.88269 R81 2.88687 0.00004 -0.00027 0.00009 -0.00017 2.88670 R82 2.07061 0.00000 0.00009 0.00001 0.00010 2.07071 R83 2.27814 0.00000 -0.00006 -0.00001 -0.00007 2.27808 R84 2.51286 -0.00005 -0.00008 -0.00006 -0.00013 2.51273 R85 2.74393 0.00004 0.00003 0.00001 0.00004 2.74397 R86 2.06681 0.00000 0.00002 0.00001 0.00003 2.06684 R87 2.86788 -0.00001 0.00004 -0.00003 0.00001 2.86789 R88 2.87362 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-0.00360 2.11245 D266 -1.02941 -0.00001 -0.00157 -0.00144 -0.00301 -1.03242 D267 -0.96836 0.00001 -0.00020 0.00022 0.00002 -0.96834 D268 1.11733 -0.00004 -0.00058 -0.00006 -0.00064 1.11669 D269 -3.08135 -0.00001 -0.00031 0.00005 -0.00026 -3.08161 D270 1.11461 0.00002 -0.00017 0.00049 0.00032 1.11493 D271 -3.08289 -0.00002 -0.00055 0.00021 -0.00034 -3.08323 D272 -0.99838 0.00000 -0.00028 0.00032 0.00004 -0.99834 D273 -3.08124 0.00003 0.00001 0.00036 0.00037 -3.08086 D274 -0.99555 -0.00001 -0.00037 0.00008 -0.00029 -0.99584 D275 1.08895 0.00001 -0.00009 0.00019 0.00010 1.08905 D276 -3.12712 -0.00002 -0.00038 -0.00101 -0.00139 -3.12851 D277 0.01065 -0.00003 0.00040 -0.00121 -0.00081 0.00984 D278 0.61987 0.00001 0.00078 0.00045 0.00123 0.62110 D279 2.67960 0.00001 0.00083 0.00038 0.00120 2.68080 D280 -1.46475 0.00001 0.00080 0.00034 0.00114 -1.46361 D281 -3.11501 0.00000 0.00024 0.00020 0.00044 -3.11457 D282 -1.02546 0.00000 0.00025 0.00021 0.00046 -1.02500 D283 1.08110 0.00000 0.00021 0.00020 0.00041 1.08151 D284 -1.09194 0.00000 0.00025 0.00011 0.00035 -1.09158 D285 0.99762 0.00000 0.00026 0.00011 0.00037 0.99799 D286 3.10417 0.00000 0.00022 0.00010 0.00032 3.10450 D287 1.07538 0.00000 0.00016 0.00021 0.00037 1.07575 D288 -3.11825 0.00000 0.00018 0.00022 0.00039 -3.11786 D289 -1.01170 0.00000 0.00014 0.00021 0.00034 -1.01136 D290 -1.05028 0.00000 0.00032 0.00008 0.00040 -1.04988 D291 1.06187 0.00001 0.00036 0.00017 0.00054 1.06241 D292 -3.13476 0.00000 0.00040 0.00015 0.00054 -3.13421 D293 -3.10488 0.00000 0.00030 0.00005 0.00035 -3.10454 D294 -0.99273 0.00000 0.00034 0.00014 0.00049 -0.99225 D295 1.09382 0.00000 0.00037 0.00012 0.00049 1.09432 D296 1.00763 -0.00001 0.00032 0.00000 0.00032 1.00794 D297 3.11978 0.00000 0.00036 0.00009 0.00046 3.12024 D298 -1.07685 0.00000 0.00039 0.00007 0.00046 -1.07639 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.015350 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-1.547730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 13:17:40 2015, MaxMem= 5426380800 cpu: 7.9 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.41D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.604902 -0.488199 -1.038687 2 7 0 -1.488070 -2.670119 0.493839 3 8 0 -0.149159 1.070435 1.121191 4 8 0 -2.518320 -0.215160 1.504056 5 6 0 -0.443540 2.126912 0.376503 6 6 0 -0.196883 3.414138 0.908181 7 6 0 -0.470057 4.535100 0.136579 8 1 0 -0.281755 5.519820 0.562453 9 6 0 -0.985763 4.443202 -1.162301 10 6 0 -1.229670 3.172426 -1.666823 11 1 0 -1.640230 3.067165 -2.670647 12 6 0 -0.980542 2.015809 -0.920225 13 6 0 0.304752 3.527168 2.321777 14 1 0 1.170214 2.881117 2.497674 15 1 0 -0.466371 3.203126 3.032070 16 6 0 -1.073919 -1.718611 -1.746690 17 6 0 -0.910141 -2.942418 -0.843562 18 1 0 0.576572 4.559733 2.562086 19 6 0 -1.257804 5.685582 -1.974679 20 1 0 -1.899930 6.386097 -1.428361 21 1 0 -1.755509 5.443275 -2.919045 22 1 0 -0.329856 6.218639 -2.215334 23 6 0 -1.385713 0.691679 -1.527028 24 1 0 -1.274590 0.749493 -2.618226 25 1 0 -2.441142 0.488226 -1.324451 26 6 0 0.835856 -0.302376 -1.430720 27 1 0 1.476673 -0.624468 -0.612134 28 1 0 1.005156 0.765053 -1.573841 29 6 0 1.078687 -1.113458 -2.716832 30 1 0 1.867575 -1.849882 -2.546991 31 1 0 1.406814 -0.468772 -3.535835 32 6 0 -0.264059 -1.790427 -3.045608 33 1 0 -0.144619 -2.822540 -3.387142 34 1 0 -0.788638 -1.249149 -3.838557 35 1 0 -2.140052 -1.592928 -1.947582 36 1 0 -1.459382 -3.774656 -1.312946 37 6 0 0.523856 -3.403884 -0.537847 38 1 0 0.911179 -4.031940 -1.344006 39 1 0 1.202251 -2.559027 -0.425840 40 6 0 0.424621 -4.139191 0.808791 41 1 0 0.498117 -5.222944 0.683627 42 1 0 1.221104 -3.816426 1.480393 43 6 0 -0.950236 -3.757468 1.364144 44 1 0 -0.920898 -3.404035 2.394016 45 1 0 -1.636776 -4.612799 1.299730 46 6 0 -2.974014 -2.773965 0.551381 47 1 0 -3.278992 -3.692059 0.028367 48 1 0 -3.208211 -2.910203 1.613294 49 6 0 -3.773137 -1.602319 0.057469 50 6 0 -4.779093 -1.742152 -0.897596 51 1 0 -4.933475 -2.712460 -1.367987 52 6 0 -5.593058 -0.666609 -1.248883 53 6 0 -5.378577 0.554434 -0.599763 54 1 0 -6.010168 1.403876 -0.856000 55 6 0 -4.377295 0.735643 0.352330 56 6 0 -3.549474 -0.359081 0.665410 57 6 0 -6.698860 -0.820921 -2.264639 58 1 0 -6.478961 -1.624015 -2.975445 59 1 0 -6.847441 0.102836 -2.833453 60 1 0 -7.653696 -1.062066 -1.781088 61 6 0 -4.132272 2.064281 1.014013 62 1 0 -4.145987 1.966165 2.105016 63 1 0 -4.891663 2.794849 0.719687 64 1 0 -3.146866 2.461748 0.745290 65 8 0 0.310780 -1.365574 2.119026 66 6 0 1.089816 -0.813047 3.118096 67 6 0 2.238715 0.069300 2.617318 68 8 0 2.813232 0.882796 3.302798 69 8 0 2.620241 -0.227436 1.369386 70 6 0 3.717982 0.503302 0.837208 71 6 0 4.297437 -0.352518 -0.284761 72 8 0 3.843958 -1.398384 -0.676892 73 8 0 5.386195 0.231791 -0.775918 74 6 0 6.087734 -0.413667 -1.871210 75 1 0 5.334142 -0.885555 -2.508117 76 6 0 6.796642 0.698236 -2.622410 77 1 0 7.326545 0.279654 -3.483534 78 1 0 6.079958 1.441449 -2.983357 79 1 0 7.525407 1.197363 -1.975598 80 6 0 7.033970 -1.465397 -1.313554 81 1 0 7.767570 -1.002734 -0.645134 82 1 0 6.484758 -2.233960 -0.763037 83 1 0 7.570490 -1.949291 -2.135852 84 13 0 -0.831108 -0.604844 1.024239 85 6 0 0.267056 -0.062745 4.166695 86 1 0 0.893953 0.282886 4.992604 87 1 0 -0.224352 0.800801 3.708671 88 1 0 -0.497816 -0.739989 4.558972 89 6 0 3.291845 1.888430 0.354187 90 1 0 2.478985 1.816784 -0.371670 91 1 0 2.941881 2.476447 1.203809 92 1 0 4.142293 2.399420 -0.103223 93 1 0 1.616666 -1.639938 3.628428 94 1 0 4.489694 0.606935 1.608206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032724 0.0601133 0.0527042 Leave Link 202 at Sun May 3 13:17:41 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.4694475046 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151764776 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.3542710270 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5212 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 404 GePol: Fraction of low-weight points (<1% of avg) = 7.75% GePol: Cavity surface area = 668.362 Ang**2 GePol: Cavity volume = 858.845 Ang**3 Leave Link 301 at Sun May 3 13:17:41 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 779 783 NAtAll= 94 94. Leave Link 302 at Sun May 3 13:17:44 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 13:17:44 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 13:17:47 2015, MaxMem= 5426380800 cpu: 38.7 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62730810965 DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62730810965 IErMin= 1 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.20D-03 OVMax= 6.99D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734736017 Delta-E= -0.000039250521 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62734736017 IErMin= 2 ErrMin= 2.81D-05 ErrMax= 2.81D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 2.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D+00 0.117D+01 Coeff: -0.167D+00 0.117D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=4.10D-04 DE=-3.93D-05 OVMax= 2.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.17D-06 CP: 1.00D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734968105 Delta-E= -0.000002320874 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62734968105 IErMin= 3 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.785D-01 0.439D+00 0.639D+00 Coeff: -0.785D-01 0.439D+00 0.639D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=3.41D-04 DE=-2.32D-06 OVMax= 1.17D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.51D-07 CP: 1.00D+00 1.17D+00 8.93D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734987837 Delta-E= -0.000000197322 Rises=F Damp=F DIIS: error= 9.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62734987837 IErMin= 4 ErrMin= 9.35D-06 ErrMax= 9.35D-06 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 2.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-02-0.850D-01 0.315D+00 0.765D+00 Coeff: 0.473D-02-0.850D-01 0.315D+00 0.765D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=1.11D-04 DE=-1.97D-07 OVMax= 4.47D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.14D-07 CP: 1.00D+00 1.17D+00 1.03D+00 9.86D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734994045 Delta-E= -0.000000062088 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62734994045 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 6.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-02-0.618D-01 0.869D-01 0.304D+00 0.665D+00 Coeff: 0.651D-02-0.618D-01 0.869D-01 0.304D+00 0.665D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=5.23D-05 DE=-6.21D-08 OVMax= 1.39D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.92D-08 CP: 1.00D+00 1.17D+00 1.07D+00 9.69D-01 9.37D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734994441 Delta-E= -0.000000003953 Rises=F Damp=F DIIS: error= 6.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62734994441 IErMin= 6 ErrMin= 6.89D-07 ErrMax= 6.89D-07 EMaxC= 1.00D-01 BMatC= 7.61D-10 BMatP= 3.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-02-0.139D-01-0.201D-01-0.340D-02 0.309D+00 0.726D+00 Coeff: 0.224D-02-0.139D-01-0.201D-01-0.340D-02 0.309D+00 0.726D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=4.77D-06 DE=-3.95D-09 OVMax= 6.24D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 1.17D+00 1.07D+00 1.00D+00 1.07D+00 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734994520 Delta-E= -0.000000000795 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62734994520 IErMin= 7 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 7.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.389D-02-0.168D-01-0.389D-01 0.604D-02 0.215D+00 Coeff-Com: 0.831D+00 Coeff: -0.154D-03 0.389D-02-0.168D-01-0.389D-01 0.604D-02 0.215D+00 Coeff: 0.831D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=5.33D-06 DE=-7.95D-10 OVMax= 2.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 1.17D+00 1.07D+00 1.00D+00 1.11D+00 CP: 1.15D+00 9.97D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734994519 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 8.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2241.62734994520 IErMin= 8 ErrMin= 8.05D-08 ErrMax= 8.05D-08 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03 0.332D-02-0.442D-02-0.154D-01-0.341D-01 0.232D-02 Coeff-Com: 0.348D+00 0.701D+00 Coeff: -0.328D-03 0.332D-02-0.442D-02-0.154D-01-0.341D-01 0.232D-02 Coeff: 0.348D+00 0.701D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.89D-09 MaxDP=6.26D-07 DE= 1.64D-11 OVMax= 1.12D-06 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62734995 A.U. after 8 cycles Convg = 0.8889D-08 -V/T = 2.0049 KE= 2.230697422665D+03 PE=-1.875664738871D+04 EE= 7.526968345072D+03 Leave Link 502 at Sun May 3 13:24:16 2015, MaxMem= 5426380800 cpu: 4607.1 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 13:24:34 2015, MaxMem= 5426380800 cpu: 222.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 13:24:34 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 13:27:56 2015, MaxMem= 5426380800 cpu: 2422.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.69745692D-01-1.94883486D+00-3.46879768D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000057484 -0.000024343 -0.000069725 2 7 0.000064229 -0.000138201 0.000026810 3 8 0.000095064 0.000111687 -0.000048783 4 8 -0.000050200 -0.000009010 0.000003034 5 6 0.000003051 -0.000084871 0.000007613 6 6 0.000012823 0.000017883 0.000002559 7 6 -0.000021454 -0.000000383 -0.000001336 8 1 -0.000005440 -0.000005003 0.000000022 9 6 0.000008644 0.000004917 -0.000005119 10 6 0.000001311 -0.000001878 -0.000000159 11 1 0.000005359 0.000000851 -0.000005765 12 6 0.000014353 -0.000002945 -0.000060607 13 6 -0.000011123 0.000010955 0.000017090 14 1 -0.000045228 -0.000044391 -0.000017917 15 1 0.000015658 -0.000027101 0.000013248 16 6 -0.000008695 0.000028837 0.000025801 17 6 0.000000003 0.000037416 -0.000056644 18 1 0.000016442 -0.000007110 -0.000002696 19 6 -0.000000372 -0.000006848 0.000000258 20 1 0.000007199 0.000001032 -0.000009655 21 1 -0.000005108 0.000001402 -0.000002974 22 1 0.000001287 0.000000383 -0.000010403 23 6 0.000027397 0.000034764 0.000050441 24 1 -0.000006096 -0.000000418 0.000000492 25 1 -0.000004888 -0.000001981 0.000003469 26 6 -0.000064173 0.000059312 0.000070960 27 1 -0.000022688 -0.000035512 -0.000035848 28 1 -0.000013640 -0.000023450 0.000013132 29 6 -0.000015662 -0.000006770 -0.000014580 30 1 0.000009162 -0.000001843 0.000003246 31 1 0.000000893 0.000002033 -0.000014460 32 6 0.000004381 -0.000012521 -0.000011254 33 1 0.000002075 0.000002109 -0.000003404 34 1 0.000000498 0.000005941 0.000007665 35 1 -0.000003957 -0.000005342 -0.000017504 36 1 -0.000000549 0.000001216 0.000017346 37 6 -0.000029248 0.000024422 0.000028090 38 1 0.000018302 0.000011799 0.000004984 39 1 -0.000011837 -0.000015329 0.000007919 40 6 0.000026656 -0.000091764 0.000013409 41 1 -0.000005478 0.000000970 -0.000017732 42 1 0.000013769 0.000039806 0.000004371 43 6 -0.000048169 0.000102212 0.000017226 44 1 0.000009288 -0.000023935 -0.000002857 45 1 0.000025304 -0.000008141 0.000026293 46 6 -0.000064230 -0.000000810 0.000006566 47 1 0.000011999 -0.000002911 0.000004126 48 1 0.000002835 -0.000011425 0.000005882 49 6 -0.000041218 0.000011172 -0.000053919 50 6 0.000024625 0.000010034 0.000028434 51 1 0.000001721 -0.000002452 -0.000000437 52 6 0.000006749 -0.000007316 0.000007053 53 6 -0.000017098 0.000002645 -0.000030113 54 1 0.000000912 -0.000003197 0.000000041 55 6 0.000013817 -0.000007935 0.000015240 56 6 0.000041508 -0.000014732 0.000050246 57 6 -0.000001738 -0.000003291 0.000007686 58 1 -0.000001287 -0.000000713 -0.000002043 59 1 0.000001129 -0.000001244 -0.000001348 60 1 -0.000000805 0.000001650 -0.000001001 61 6 0.000003709 -0.000012377 -0.000012588 62 1 0.000003589 -0.000001768 0.000005340 63 1 -0.000002901 -0.000001893 -0.000000833 64 1 -0.000013412 -0.000002674 0.000003222 65 8 -0.000134704 0.000023446 0.000050925 66 6 0.000191153 -0.000003971 -0.000063879 67 6 -0.000019747 -0.000047047 0.000269050 68 8 -0.000017964 0.000011886 -0.000150509 69 8 0.000041022 0.000099501 -0.000007080 70 6 -0.000046299 -0.000148471 0.000081001 71 6 -0.000013961 -0.000026968 -0.000148174 72 8 0.000039906 -0.000005869 0.000065507 73 8 0.000024751 0.000043298 0.000007975 74 6 -0.000013615 0.000021853 0.000036700 75 1 -0.000016432 0.000003041 -0.000000045 76 6 -0.000012166 -0.000008786 -0.000000101 77 1 0.000003262 0.000006504 -0.000003205 78 1 0.000003125 0.000003712 -0.000004195 79 1 0.000002281 0.000002916 -0.000001903 80 6 0.000004194 0.000010167 -0.000023198 81 1 -0.000000737 0.000003254 0.000005998 82 1 -0.000003446 -0.000001099 0.000005563 83 1 -0.000002004 -0.000002863 0.000008376 84 13 -0.000115711 0.000035896 -0.000083224 85 6 -0.000016597 0.000000288 -0.000051957 86 1 -0.000013016 0.000003023 -0.000003213 87 1 -0.000003535 -0.000016102 0.000021231 88 1 -0.000001052 0.000001590 -0.000006765 89 6 -0.000038599 0.000066770 0.000049381 90 1 0.000012878 0.000000959 -0.000005380 91 1 0.000008781 0.000005942 -0.000018729 92 1 0.000049717 -0.000006843 -0.000031580 93 1 0.000033047 0.000031756 0.000016814 94 1 0.000018941 0.000020597 -0.000002996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269050 RMS 0.000039210 Leave Link 716 at Sun May 3 13:27:56 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000206097 RMS 0.000026638 Search for a local minimum. Step number 23 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26638D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.13D-06 DEPred=-1.55D-06 R= 2.02D+00 SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.0868D+00 6.9785D-02 Trust test= 2.02D+00 RLast= 2.33D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 0 1 1 1 1 -1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00158 0.00249 0.00329 0.00385 0.00459 Eigenvalues --- 0.00472 0.00513 0.00536 0.00552 0.00631 Eigenvalues --- 0.00645 0.00676 0.00731 0.00809 0.00974 Eigenvalues --- 0.01000 0.01061 0.01291 0.01471 0.01485 Eigenvalues --- 0.01522 0.01540 0.01557 0.01591 0.01598 Eigenvalues --- 0.01674 0.01808 0.02082 0.02109 0.02126 Eigenvalues --- 0.02130 0.02144 0.02154 0.02168 0.02179 Eigenvalues --- 0.02199 0.02303 0.02400 0.02436 0.02486 Eigenvalues --- 0.02583 0.03032 0.03221 0.03260 0.03566 Eigenvalues --- 0.03938 0.04017 0.04100 0.04121 0.04182 Eigenvalues --- 0.04254 0.04279 0.04352 0.04495 0.04707 Eigenvalues --- 0.04792 0.04897 0.04952 0.05014 0.05065 Eigenvalues --- 0.05090 0.05137 0.05207 0.05338 0.05464 Eigenvalues --- 0.05483 0.05527 0.05575 0.05607 0.05654 Eigenvalues --- 0.05668 0.05685 0.05692 0.05728 0.05784 Eigenvalues --- 0.05825 0.05829 0.05865 0.05897 0.05984 Eigenvalues --- 0.06059 0.06269 0.06399 0.06724 0.06971 Eigenvalues --- 0.07032 0.07058 0.07078 0.07078 0.07083 Eigenvalues --- 0.07113 0.07122 0.07145 0.07170 0.07194 Eigenvalues --- 0.07265 0.07291 0.07464 0.07563 0.07680 Eigenvalues --- 0.07784 0.07841 0.08299 0.08476 0.08655 Eigenvalues --- 0.09085 0.09410 0.09524 0.09684 0.10032 Eigenvalues --- 0.10451 0.10711 0.11011 0.11366 0.11586 Eigenvalues --- 0.11737 0.12446 0.13587 0.14725 0.15121 Eigenvalues --- 0.15874 0.15944 0.15972 0.15984 0.15991 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16007 Eigenvalues --- 0.16008 0.16010 0.16033 0.16045 0.16067 Eigenvalues --- 0.16128 0.16196 0.16484 0.16946 0.17083 Eigenvalues --- 0.17339 0.18773 0.19134 0.19358 0.20198 Eigenvalues --- 0.20426 0.20645 0.21715 0.23326 0.23478 Eigenvalues --- 0.23480 0.23501 0.23556 0.24213 0.24441 Eigenvalues --- 0.24718 0.24937 0.24985 0.24989 0.25002 Eigenvalues --- 0.25015 0.25062 0.25179 0.25665 0.25812 Eigenvalues --- 0.26060 0.26169 0.27093 0.27212 0.27516 Eigenvalues --- 0.28164 0.28455 0.29052 0.29264 0.29447 Eigenvalues --- 0.29777 0.30268 0.30444 0.30530 0.30594 Eigenvalues --- 0.30739 0.30937 0.31100 0.31418 0.31431 Eigenvalues --- 0.31491 0.31511 0.31936 0.31998 0.32057 Eigenvalues --- 0.32177 0.32399 0.33153 0.33477 0.33567 Eigenvalues --- 0.33692 0.33787 0.33809 0.34002 0.34027 Eigenvalues --- 0.34103 0.34104 0.34155 0.34157 0.34202 Eigenvalues --- 0.34211 0.34221 0.34229 0.34236 0.34253 Eigenvalues --- 0.34260 0.34275 0.34277 0.34302 0.34314 Eigenvalues --- 0.34324 0.34332 0.34362 0.34380 0.34400 Eigenvalues --- 0.34410 0.34439 0.34445 0.34471 0.34480 Eigenvalues --- 0.34490 0.34494 0.34588 0.34608 0.34649 Eigenvalues --- 0.34805 0.34811 0.34853 0.34885 0.34908 Eigenvalues --- 0.34922 0.34930 0.34985 0.35382 0.35679 Eigenvalues --- 0.35877 0.37612 0.37836 0.38687 0.39561 Eigenvalues --- 0.40312 0.41833 0.42349 0.42509 0.44112 Eigenvalues --- 0.44225 0.45027 0.45538 0.46423 0.46669 Eigenvalues --- 0.46745 0.47369 0.47999 0.54180 0.55938 Eigenvalues --- 0.59042 0.59347 0.63446 0.99187 1.02126 Eigenvalues --- 1.05359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.97299966D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57713 -0.36684 -0.25632 -0.06827 0.11430 Iteration 1 RMS(Cart)= 0.00335452 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82523 -0.00002 0.00006 0.00007 0.00013 2.82536 R2 2.82844 0.00005 0.00021 0.00014 0.00036 2.82880 R3 2.84340 0.00009 -0.00007 0.00008 0.00000 2.84340 R4 3.92792 -0.00004 -0.00101 -0.00047 -0.00147 3.92645 R5 2.80087 -0.00001 -0.00005 0.00003 -0.00002 2.80085 R6 2.82134 -0.00006 -0.00003 -0.00016 -0.00019 2.82115 R7 2.81698 -0.00005 -0.00005 -0.00008 -0.00013 2.81684 R8 4.21637 0.00008 0.00052 0.00108 0.00160 4.21797 R9 2.50513 -0.00013 -0.00007 -0.00013 -0.00020 2.50493 R10 3.42297 -0.00005 0.00006 -0.00010 -0.00004 3.42293 R11 2.52639 0.00002 0.00007 0.00004 0.00012 2.52650 R12 3.39560 -0.00005 -0.00018 -0.00010 -0.00028 3.39532 R13 2.67279 -0.00004 -0.00008 -0.00002 -0.00010 2.67269 R14 2.66057 -0.00002 0.00008 -0.00005 0.00003 2.66060 R15 2.62294 0.00000 0.00000 -0.00002 -0.00002 2.62292 R16 2.84256 0.00001 -0.00002 -0.00001 -0.00003 2.84253 R17 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05840 R18 2.64662 0.00002 0.00000 0.00002 0.00002 2.64664 R19 2.62455 0.00002 0.00003 0.00001 0.00003 2.62458 R20 2.85184 0.00000 -0.00001 0.00000 -0.00001 2.85183 R21 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R22 2.64375 0.00000 -0.00001 0.00002 0.00002 2.64377 R23 2.85698 0.00003 0.00001 0.00000 0.00001 2.85699 R24 2.06780 0.00006 0.00005 0.00011 0.00017 2.06797 R25 2.07367 0.00001 -0.00003 0.00000 -0.00004 2.07363 R26 2.06821 -0.00001 0.00002 -0.00002 0.00000 2.06821 R27 2.89083 0.00000 0.00014 0.00001 0.00016 2.89099 R28 2.89580 -0.00001 0.00007 -0.00007 0.00001 2.89580 R29 2.06387 -0.00001 0.00001 -0.00003 -0.00002 2.06384 R30 2.08265 0.00001 -0.00002 0.00003 0.00001 2.08266 R31 2.90475 0.00001 0.00012 0.00003 0.00014 2.90489 R32 2.07139 0.00001 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-0.00215 -0.00165 -0.00380 2.10865 D266 -1.03242 -0.00001 -0.00148 -0.00196 -0.00344 -1.03586 D267 -0.96834 0.00000 0.00023 -0.00005 0.00018 -0.96816 D268 1.11669 -0.00002 -0.00031 -0.00012 -0.00043 1.11625 D269 -3.08161 -0.00001 -0.00001 -0.00018 -0.00019 -3.08180 D270 1.11493 0.00001 0.00038 0.00002 0.00040 1.11533 D271 -3.08323 0.00000 -0.00017 -0.00004 -0.00021 -3.08344 D272 -0.99834 0.00000 0.00014 -0.00010 0.00004 -0.99830 D273 -3.08086 0.00001 0.00049 0.00023 0.00072 -3.08015 D274 -0.99584 0.00000 -0.00006 0.00016 0.00011 -0.99573 D275 1.08905 0.00000 0.00025 0.00010 0.00035 1.08940 D276 -3.12851 -0.00001 -0.00088 -0.00074 -0.00162 -3.13013 D277 0.00984 -0.00003 -0.00021 -0.00105 -0.00126 0.00858 D278 0.62110 0.00000 0.00089 0.00066 0.00155 0.62265 D279 2.68080 0.00001 0.00087 0.00071 0.00158 2.68238 D280 -1.46361 0.00001 0.00080 0.00072 0.00152 -1.46210 D281 -3.11457 -0.00001 0.00030 0.00013 0.00043 -3.11414 D282 -1.02500 -0.00001 0.00031 0.00014 0.00044 -1.02455 D283 1.08151 -0.00001 0.00027 0.00011 0.00038 1.08189 D284 -1.09158 0.00000 0.00026 0.00017 0.00043 -1.09115 D285 0.99799 0.00000 0.00026 0.00018 0.00044 0.99844 D286 3.10450 0.00000 0.00023 0.00015 0.00038 3.10488 D287 1.07575 0.00001 0.00026 0.00015 0.00041 1.07616 D288 -3.11786 0.00000 0.00027 0.00015 0.00042 -3.11743 D289 -1.01136 0.00000 0.00023 0.00013 0.00036 -1.01099 D290 -1.04988 0.00000 0.00025 -0.00008 0.00016 -1.04972 D291 1.06241 0.00000 0.00035 -0.00005 0.00030 1.06271 D292 -3.13421 0.00000 0.00035 -0.00006 0.00028 -3.13393 D293 -3.10454 0.00000 0.00017 -0.00004 0.00013 -3.10441 D294 -0.99225 0.00000 0.00027 -0.00001 0.00026 -0.99199 D295 1.09432 0.00000 0.00026 -0.00002 0.00025 1.09456 D296 1.00794 0.00000 0.00015 -0.00004 0.00011 1.00806 D297 3.12024 0.00000 0.00025 -0.00001 0.00025 3.12048 D298 -1.07639 0.00000 0.00025 -0.00001 0.00024 -1.07615 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.024608 0.001800 NO RMS Displacement 0.003355 0.001200 NO Predicted change in Energy=-1.449928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 13:27:57 2015, MaxMem= 5426380800 cpu: 7.7 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.30D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.605739 -0.486411 -1.037309 2 7 0 -1.493368 -2.669115 0.492411 3 8 0 -0.150551 1.070312 1.124958 4 8 0 -2.520915 -0.213052 1.503497 5 6 0 -0.440551 2.127656 0.379966 6 6 0 -0.190610 3.413868 0.912426 7 6 0 -0.458521 4.535925 0.140592 8 1 0 -0.267569 5.519917 0.566954 9 6 0 -0.972153 4.445994 -1.159261 10 6 0 -1.219542 3.176145 -1.664468 11 1 0 -1.628589 3.072508 -2.669080 12 6 0 -0.975754 2.018497 -0.917687 13 6 0 0.309030 3.524425 2.326909 14 1 0 1.176437 2.880709 2.502329 15 1 0 -0.461937 3.195784 3.035225 16 6 0 -1.076589 -1.715257 -1.746963 17 6 0 -0.915964 -2.940700 -0.845347 18 1 0 0.577262 4.557179 2.570409 19 6 0 -1.238415 5.689486 -1.971839 20 1 0 -1.880642 6.391272 -1.427247 21 1 0 -1.733585 5.448999 -2.917998 22 1 0 -0.308363 6.220401 -2.209049 23 6 0 -1.383596 0.695683 -1.525582 24 1 0 -1.271459 0.753887 -2.616642 25 1 0 -2.439605 0.494298 -1.323950 26 6 0 0.835861 -0.303443 -1.427590 27 1 0 1.474768 -0.628245 -0.608579 28 1 0 1.008146 0.763722 -1.568858 29 6 0 1.078012 -1.113029 -2.714737 30 1 0 1.865761 -1.850883 -2.545727 31 1 0 1.407318 -0.467465 -3.532554 32 6 0 -0.265660 -1.787449 -3.045197 33 1 0 -0.147713 -2.819568 -3.387221 34 1 0 -0.788590 -1.244845 -3.838337 35 1 0 -2.142301 -1.587234 -1.948540 36 1 0 -1.467254 -3.770801 -1.316121 37 6 0 0.516981 -3.406473 -0.540858 38 1 0 0.901489 -4.035697 -1.347452 39 1 0 1.198016 -2.563711 -0.429536 40 6 0 0.417117 -4.141414 0.805999 41 1 0 0.489569 -5.225302 0.681481 42 1 0 1.213933 -3.818921 1.477300 43 6 0 -0.957083 -3.757982 1.361596 44 1 0 -0.927260 -3.405639 2.391875 45 1 0 -1.644954 -4.612218 1.296239 46 6 0 -2.979371 -2.771096 0.549948 47 1 0 -3.285634 -3.688712 0.026811 48 1 0 -3.213790 -2.907161 1.611840 49 6 0 -3.776777 -1.598365 0.055942 50 6 0 -4.782396 -1.736740 -0.899697 51 1 0 -4.937967 -2.706874 -1.370060 52 6 0 -5.594440 -0.659968 -1.251676 53 6 0 -5.378317 0.560866 -0.602699 54 1 0 -6.008272 1.411338 -0.859538 55 6 0 -4.377311 0.740567 0.349966 56 6 0 -3.551581 -0.355468 0.663897 57 6 0 -6.699852 -0.812759 -2.268068 58 1 0 -6.481111 -1.616817 -2.978145 59 1 0 -6.846185 0.110882 -2.837651 60 1 0 -7.655491 -1.051612 -1.784973 61 6 0 -4.130176 2.068958 1.011345 62 1 0 -4.146448 1.971639 2.102382 63 1 0 -4.886981 2.801370 0.714964 64 1 0 -3.143106 2.463561 0.744407 65 8 0 0.308380 -1.368277 2.116516 66 6 0 1.088056 -0.818431 3.116521 67 6 0 2.237949 0.063239 2.616900 68 8 0 2.814135 0.874117 3.304153 69 8 0 2.618452 -0.231322 1.368162 70 6 0 3.717519 0.498267 0.837296 71 6 0 4.296506 -0.357178 -0.285136 72 8 0 3.844094 -1.403848 -0.676337 73 8 0 5.383934 0.228372 -0.777681 74 6 0 6.086256 -0.417356 -1.872364 75 1 0 5.333180 -0.890244 -2.509137 76 6 0 6.794563 0.694582 -2.624088 77 1 0 7.324671 0.275941 -3.485048 78 1 0 6.077445 1.437240 -2.985317 79 1 0 7.523045 1.194396 -1.977490 80 6 0 7.033190 -1.468002 -1.313809 81 1 0 7.766199 -1.004369 -0.645420 82 1 0 6.484525 -2.236825 -0.763128 83 1 0 7.570386 -1.951746 -2.135764 84 13 0 -0.833943 -0.604154 1.024548 85 6 0 0.266728 -0.068870 4.166765 86 1 0 0.894725 0.275155 4.992572 87 1 0 -0.224275 0.795778 3.710395 88 1 0 -0.498406 -0.745878 4.558952 89 6 0 3.292902 1.884530 0.356330 90 1 0 2.479851 1.814815 -0.369529 91 1 0 2.943228 2.471130 1.207059 92 1 0 4.143495 2.395891 -0.100233 93 1 0 1.613796 -1.646967 3.625294 94 1 0 4.488944 0.599966 1.608876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032534 0.0601199 0.0527046 Leave Link 202 at Sun May 3 13:27:58 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.4611237266 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151810116 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.3459427150 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5214 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 400 GePol: Fraction of low-weight points (<1% of avg) = 7.67% GePol: Cavity surface area = 668.337 Ang**2 GePol: Cavity volume = 858.796 Ang**3 Leave Link 301 at Sun May 3 13:27:58 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 779 783 NAtAll= 94 94. Leave Link 302 at Sun May 3 13:28:00 2015, MaxMem= 5426380800 cpu: 29.1 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 13:28:01 2015, MaxMem= 5426380800 cpu: 2.5 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Generating alternative initial guess. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 3.18D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -2149.25504559777 Leave Link 401 at Sun May 3 13:28:19 2015, MaxMem= 5426380800 cpu: 216.2 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62726375785 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62726375785 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 5.02D-05 BMatP= 5.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.330 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.25D-03 OVMax= 1.14D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.44D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62734594090 Delta-E= -0.000082183051 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62734594090 IErMin= 2 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 5.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D+00 0.118D+01 Coeff: -0.177D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.43D-06 MaxDP=5.08D-04 DE=-8.22D-05 OVMax= 4.22D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.89D-06 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735101577 Delta-E= -0.000005074873 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62735101577 IErMin= 3 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 2.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-01 0.359D+00 0.708D+00 Coeff: -0.678D-01 0.359D+00 0.708D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.69D-04 DE=-5.07D-06 OVMax= 1.40D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-06 CP: 1.00D+00 1.19D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735128282 Delta-E= -0.000000267049 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62735128282 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 3.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-02-0.104D+00 0.387D+00 0.708D+00 Coeff: 0.805D-02-0.104D+00 0.387D+00 0.708D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=1.95D-04 DE=-2.67D-07 OVMax= 6.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 1.19D+00 1.15D+00 8.80D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735141038 Delta-E= -0.000000127558 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62735141038 IErMin= 5 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-02-0.599D-01 0.989D-01 0.254D+00 0.700D+00 Coeff: 0.681D-02-0.599D-01 0.989D-01 0.254D+00 0.700D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=6.20D-05 DE=-1.28D-07 OVMax= 1.68D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.19D+00 1.18D+00 8.65D-01 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735141611 Delta-E= -0.000000005730 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62735141611 IErMin= 6 ErrMin= 9.56D-07 ErrMax= 9.56D-07 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 5.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-02-0.963D-02-0.269D-01-0.129D-01 0.335D+00 0.713D+00 Coeff: 0.178D-02-0.963D-02-0.269D-01-0.129D-01 0.335D+00 0.713D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=6.99D-06 DE=-5.73D-09 OVMax= 6.98D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.89D-08 CP: 1.00D+00 1.19D+00 1.19D+00 8.99D-01 1.20D+00 CP: 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735141762 Delta-E= -0.000000001512 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62735141762 IErMin= 7 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-03 0.472D-02-0.217D-01-0.365D-01 0.203D-01 0.237D+00 Coeff-Com: 0.796D+00 Coeff: -0.282D-03 0.472D-02-0.217D-01-0.365D-01 0.203D-01 0.237D+00 Coeff: 0.796D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=8.72D-06 DE=-1.51D-09 OVMax= 3.66D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 1.00D+00 1.19D+00 1.19D+00 8.99D-01 1.26D+00 CP: 1.13D+00 9.66D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735141775 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62735141775 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-03 0.321D-02-0.604D-02-0.140D-01-0.308D-01 0.171D-01 Coeff-Com: 0.344D+00 0.687D+00 Coeff: -0.330D-03 0.321D-02-0.604D-02-0.140D-01-0.308D-01 0.171D-01 Coeff: 0.344D+00 0.687D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.07D-06 DE=-1.27D-10 OVMax= 1.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 1.00D+00 1.19D+00 1.19D+00 9.00D-01 1.27D+00 CP: 1.16D+00 1.06D+00 9.79D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735141777 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2241.62735141777 IErMin= 9 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 1.67D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-04 0.454D-03 0.678D-03-0.420D-04-0.123D-01-0.233D-01 Coeff-Com: 0.129D-01 0.217D+00 0.805D+00 Coeff: -0.710D-04 0.454D-03 0.678D-03-0.420D-04-0.123D-01-0.233D-01 Coeff: 0.129D-01 0.217D+00 0.805D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=4.34D-07 DE=-1.82D-11 OVMax= 8.60D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735142 A.U. after 9 cycles Convg = 0.4629D-08 -V/T = 2.0049 KE= 2.230698152915D+03 PE=-1.875662695662D+04 EE= 7.526955509574D+03 Leave Link 502 at Sun May 3 13:35:42 2015, MaxMem= 5426380800 cpu: 5259.8 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 218 Leave Link 701 at Sun May 3 13:36:02 2015, MaxMem= 5426380800 cpu: 236.4 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 13:36:02 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 13:39:26 2015, MaxMem= 5426380800 cpu: 2441.7 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.66985924D-01-1.94364999D+00-3.47030552D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071474 0.000052080 -0.000029904 2 7 0.000045631 -0.000074341 0.000042161 3 8 0.000085955 0.000054919 0.000000799 4 8 -0.000007357 -0.000006418 0.000021492 5 6 -0.000003654 -0.000074212 0.000031566 6 6 0.000002033 0.000049577 -0.000000738 7 6 -0.000021699 -0.000016111 -0.000013190 8 1 0.000000615 -0.000003982 -0.000003834 9 6 0.000013010 -0.000002517 0.000007592 10 6 -0.000000061 0.000011140 -0.000001129 11 1 0.000002329 0.000000652 -0.000006854 12 6 -0.000024347 -0.000016394 -0.000052206 13 6 -0.000004336 0.000010358 -0.000001850 14 1 -0.000019938 -0.000025007 -0.000009146 15 1 0.000005625 -0.000012394 0.000004370 16 6 -0.000017042 0.000011277 -0.000002714 17 6 0.000006177 0.000025871 -0.000040790 18 1 0.000005088 -0.000009810 -0.000000077 19 6 0.000001971 -0.000000828 -0.000006792 20 1 0.000005525 0.000002374 -0.000004706 21 1 -0.000002198 -0.000001287 -0.000003620 22 1 0.000001306 -0.000002275 -0.000010691 23 6 0.000017004 -0.000015882 0.000048477 24 1 -0.000001484 -0.000002437 -0.000001629 25 1 0.000002414 0.000001215 -0.000009940 26 6 -0.000056787 0.000001481 0.000056835 27 1 -0.000013960 -0.000040260 -0.000013032 28 1 0.000022602 0.000004712 0.000005115 29 6 0.000002933 0.000001503 -0.000007509 30 1 0.000006558 0.000019562 0.000008759 31 1 -0.000008554 -0.000002366 0.000003049 32 6 0.000014155 0.000005025 -0.000006576 33 1 -0.000005217 0.000006238 0.000004653 34 1 -0.000007445 0.000004908 0.000000428 35 1 0.000002431 0.000001559 -0.000011711 36 1 0.000009816 0.000004128 0.000012172 37 6 -0.000012574 0.000010018 -0.000007002 38 1 0.000014257 0.000004539 -0.000000527 39 1 -0.000023431 0.000014788 -0.000002693 40 6 0.000010274 -0.000055838 -0.000006537 41 1 -0.000005847 0.000008606 -0.000004409 42 1 -0.000003577 0.000020918 0.000000745 43 6 -0.000008410 0.000071079 0.000011555 44 1 0.000005280 -0.000022738 0.000012442 45 1 0.000007826 -0.000014430 0.000005284 46 6 -0.000043122 0.000005336 0.000009256 47 1 0.000004995 -0.000003813 0.000003110 48 1 0.000002422 -0.000006100 0.000004609 49 6 -0.000031848 0.000010846 -0.000023141 50 6 0.000021826 0.000015091 0.000030113 51 1 0.000000540 0.000000549 -0.000001408 52 6 -0.000004217 -0.000022447 0.000001382 53 6 -0.000015518 -0.000001326 -0.000020321 54 1 -0.000000297 -0.000001577 -0.000000446 55 6 0.000009395 0.000008051 0.000010206 56 6 0.000034263 -0.000023922 0.000020112 57 6 0.000002237 -0.000003173 0.000005711 58 1 -0.000002380 0.000000778 -0.000003195 59 1 0.000001614 0.000000808 -0.000001637 60 1 0.000001332 0.000003261 -0.000001675 61 6 -0.000004544 0.000000356 -0.000008036 62 1 0.000003875 -0.000009326 0.000002595 63 1 0.000001234 -0.000002541 -0.000001030 64 1 0.000012492 -0.000002781 -0.000012111 65 8 -0.000044377 0.000041893 -0.000003989 66 6 0.000176948 -0.000012788 -0.000013963 67 6 -0.000084928 -0.000107141 0.000154553 68 8 -0.000005547 0.000039414 -0.000073957 69 8 0.000051471 0.000029269 -0.000044996 70 6 -0.000023230 -0.000104563 0.000033098 71 6 -0.000023596 -0.000001062 -0.000102652 72 8 0.000056512 -0.000012679 0.000047518 73 8 -0.000034414 0.000036546 0.000029752 74 6 -0.000003263 0.000017942 0.000014865 75 1 -0.000013236 0.000006023 0.000000711 76 6 0.000002414 -0.000006488 -0.000010514 77 1 0.000002659 0.000002226 -0.000001697 78 1 0.000000764 0.000005415 -0.000001434 79 1 0.000000691 0.000005200 -0.000001272 80 6 0.000000362 0.000020932 -0.000005307 81 1 -0.000001206 0.000005398 0.000002498 82 1 -0.000000555 -0.000000929 0.000004216 83 1 -0.000001299 -0.000010647 0.000003439 84 13 -0.000155873 -0.000051165 -0.000057430 85 6 -0.000023593 0.000006245 -0.000085404 86 1 0.000010862 -0.000000313 0.000021032 87 1 -0.000003022 -0.000019153 0.000030189 88 1 0.000000855 -0.000000754 0.000008119 89 6 0.000004978 0.000084539 0.000032516 90 1 -0.000011155 -0.000001723 -0.000006348 91 1 -0.000011253 0.000024594 -0.000013591 92 1 0.000010043 -0.000022233 -0.000019565 93 1 -0.000002488 0.000036735 0.000011539 94 1 0.000015804 0.000022197 0.000016296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176948 RMS 0.000030351 Leave Link 716 at Sun May 3 13:39:26 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083850 RMS 0.000014695 Search for a local minimum. Step number 24 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14695D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.47D-06 DEPred=-1.45D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.0868D+00 8.3139D-02 Trust test= 1.02D+00 RLast= 2.77D-02 DXMaxT set to 6.46D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 -1 0 1 1 1 1 -1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00134 0.00244 0.00341 0.00369 0.00462 Eigenvalues --- 0.00470 0.00513 0.00535 0.00545 0.00624 Eigenvalues --- 0.00644 0.00672 0.00735 0.00796 0.00973 Eigenvalues --- 0.01026 0.01069 0.01289 0.01479 0.01483 Eigenvalues --- 0.01524 0.01540 0.01557 0.01594 0.01611 Eigenvalues --- 0.01688 0.01828 0.02084 0.02107 0.02129 Eigenvalues --- 0.02136 0.02144 0.02153 0.02168 0.02179 Eigenvalues --- 0.02200 0.02311 0.02402 0.02433 0.02458 Eigenvalues --- 0.02583 0.03029 0.03228 0.03272 0.03580 Eigenvalues --- 0.03940 0.04009 0.04108 0.04126 0.04184 Eigenvalues --- 0.04268 0.04300 0.04377 0.04504 0.04739 Eigenvalues --- 0.04807 0.04905 0.04958 0.05020 0.05063 Eigenvalues --- 0.05099 0.05139 0.05208 0.05359 0.05473 Eigenvalues --- 0.05505 0.05545 0.05573 0.05610 0.05654 Eigenvalues --- 0.05668 0.05685 0.05692 0.05721 0.05784 Eigenvalues --- 0.05826 0.05829 0.05866 0.05921 0.05989 Eigenvalues --- 0.06120 0.06241 0.06373 0.06750 0.06963 Eigenvalues --- 0.07034 0.07056 0.07078 0.07082 0.07084 Eigenvalues --- 0.07113 0.07123 0.07146 0.07173 0.07200 Eigenvalues --- 0.07265 0.07291 0.07470 0.07553 0.07672 Eigenvalues --- 0.07776 0.07930 0.08304 0.08485 0.08729 Eigenvalues --- 0.09066 0.09377 0.09587 0.09682 0.10032 Eigenvalues --- 0.10409 0.10784 0.11009 0.11348 0.11607 Eigenvalues --- 0.11719 0.12571 0.13680 0.14974 0.15290 Eigenvalues --- 0.15891 0.15949 0.15973 0.15984 0.15990 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16003 0.16004 0.16006 Eigenvalues --- 0.16009 0.16011 0.16033 0.16045 0.16074 Eigenvalues --- 0.16136 0.16192 0.16626 0.16884 0.17036 Eigenvalues --- 0.17422 0.18843 0.19293 0.19361 0.20013 Eigenvalues --- 0.20474 0.20681 0.21820 0.23075 0.23475 Eigenvalues --- 0.23487 0.23504 0.23563 0.24227 0.24451 Eigenvalues --- 0.24573 0.24934 0.24978 0.24990 0.25003 Eigenvalues --- 0.25016 0.25039 0.25150 0.25673 0.25820 Eigenvalues --- 0.25975 0.26155 0.27088 0.27213 0.27390 Eigenvalues --- 0.28147 0.28457 0.29053 0.29418 0.29476 Eigenvalues --- 0.29868 0.30299 0.30419 0.30482 0.30539 Eigenvalues --- 0.30723 0.30924 0.31127 0.31388 0.31421 Eigenvalues --- 0.31493 0.31611 0.31935 0.32009 0.32033 Eigenvalues --- 0.32169 0.32494 0.32846 0.33470 0.33566 Eigenvalues --- 0.33691 0.33782 0.33810 0.34001 0.34026 Eigenvalues --- 0.34083 0.34104 0.34118 0.34156 0.34158 Eigenvalues --- 0.34209 0.34220 0.34234 0.34253 0.34257 Eigenvalues --- 0.34274 0.34276 0.34278 0.34313 0.34321 Eigenvalues --- 0.34326 0.34343 0.34355 0.34380 0.34400 Eigenvalues --- 0.34406 0.34439 0.34451 0.34470 0.34478 Eigenvalues --- 0.34491 0.34516 0.34527 0.34612 0.34628 Eigenvalues --- 0.34783 0.34829 0.34854 0.34885 0.34916 Eigenvalues --- 0.34921 0.34931 0.34958 0.35435 0.35639 Eigenvalues --- 0.35971 0.37655 0.37964 0.38249 0.39594 Eigenvalues --- 0.40282 0.41849 0.42389 0.42884 0.44133 Eigenvalues --- 0.44382 0.45063 0.45609 0.46397 0.46666 Eigenvalues --- 0.46748 0.47155 0.47542 0.54343 0.56011 Eigenvalues --- 0.58710 0.59943 0.61878 0.99575 1.02204 Eigenvalues --- 1.03579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.69801910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01131 0.27664 -0.44034 0.04903 0.10335 Iteration 1 RMS(Cart)= 0.00139753 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82536 -0.00003 0.00002 -0.00007 -0.00005 2.82531 R2 2.82880 -0.00001 0.00003 0.00001 0.00003 2.82883 R3 2.84340 0.00006 0.00007 0.00010 0.00016 2.84356 R4 3.92645 0.00002 0.00002 -0.00020 -0.00018 3.92626 R5 2.80085 -0.00004 -0.00006 -0.00010 -0.00016 2.80069 R6 2.82115 -0.00003 -0.00010 -0.00007 -0.00017 2.82098 R7 2.81684 -0.00004 -0.00004 -0.00012 -0.00016 2.81669 R8 4.21797 0.00002 0.00007 0.00068 0.00074 4.21872 R9 2.50493 -0.00007 -0.00008 -0.00005 -0.00013 2.50481 R10 3.42293 -0.00004 -0.00004 -0.00006 -0.00010 3.42283 R11 2.52650 0.00002 0.00002 0.00003 0.00005 2.52655 R12 3.39532 0.00001 -0.00010 -0.00001 -0.00011 3.39521 R13 2.67269 0.00001 0.00000 0.00001 0.00001 2.67270 R14 2.66060 -0.00003 0.00000 -0.00006 -0.00005 2.66054 R15 2.62292 -0.00002 0.00000 -0.00004 -0.00003 2.62289 R16 2.84253 0.00001 0.00001 0.00001 0.00002 2.84255 R17 2.05840 0.00000 0.00000 0.00000 -0.00001 2.05840 R18 2.64664 0.00001 0.00000 0.00003 0.00003 2.64668 R19 2.62458 0.00000 0.00001 -0.00001 0.00000 2.62458 R20 2.85183 0.00000 0.00000 0.00000 0.00000 2.85183 R21 2.05911 0.00000 0.00000 -0.00001 0.00000 2.05911 R22 2.64377 0.00001 -0.00001 0.00003 0.00002 2.64379 R23 2.85699 0.00003 0.00003 0.00001 0.00003 2.85703 R24 2.06797 0.00003 0.00004 0.00005 0.00009 2.06806 R25 2.07363 0.00000 0.00001 -0.00001 0.00000 2.07363 R26 2.06821 -0.00001 0.00000 -0.00001 -0.00002 2.06819 R27 2.89099 0.00000 0.00001 0.00004 0.00005 2.89103 R28 2.89580 0.00001 -0.00002 0.00002 0.00000 2.89580 R29 2.06384 0.00000 -0.00001 0.00001 0.00000 2.06385 R30 2.08266 0.00001 0.00001 0.00002 0.00003 2.08269 R31 2.90489 0.00001 0.00005 0.00006 0.00011 2.90500 R32 2.07142 0.00000 0.00001 0.00000 0.00001 2.07143 R33 2.06858 0.00000 0.00000 0.00000 0.00000 2.06857 R34 2.07279 0.00000 0.00000 -0.00001 0.00000 2.07279 R35 2.07558 0.00000 0.00000 -0.00002 -0.00001 2.07557 R36 2.06695 0.00000 0.00001 0.00001 0.00003 2.06698 R37 2.05666 0.00004 0.00005 0.00000 0.00006 2.05672 R38 2.06013 -0.00001 -0.00002 0.00000 -0.00002 2.06011 R39 2.90970 -0.00001 -0.00001 -0.00001 -0.00002 2.90967 R40 2.06451 -0.00002 -0.00003 0.00000 -0.00003 2.06449 R41 2.06493 0.00000 -0.00001 0.00001 0.00000 2.06492 R42 2.90889 -0.00001 0.00001 -0.00001 0.00000 2.90890 R43 2.06678 0.00000 0.00000 -0.00001 0.00000 2.06678 R44 2.06746 0.00000 0.00001 -0.00001 0.00000 2.06746 R45 2.06522 -0.00001 -0.00001 -0.00001 -0.00001 2.06521 R46 2.05837 0.00003 -0.00001 0.00003 0.00002 2.05839 R47 2.90560 0.00002 0.00006 0.00007 0.00013 2.90572 R48 2.06626 -0.00001 -0.00002 -0.00002 -0.00004 2.06623 R49 2.06107 0.00000 -0.00001 0.00001 0.00000 2.06107 R50 2.89328 -0.00001 -0.00004 -0.00005 -0.00008 2.89319 R51 2.05842 -0.00001 0.00004 -0.00004 0.00000 2.05842 R52 2.07625 0.00001 0.00004 0.00002 0.00006 2.07631 R53 2.07826 0.00000 0.00001 0.00001 0.00002 2.07828 R54 2.07102 0.00000 0.00000 0.00001 0.00001 2.07103 R55 2.83786 0.00000 -0.00001 0.00000 -0.00001 2.83785 R56 2.63457 0.00003 0.00003 0.00002 0.00005 2.63462 R57 2.64907 -0.00002 -0.00005 -0.00001 -0.00006 2.64901 R58 2.05850 0.00000 0.00000 -0.00001 0.00000 2.05850 R59 2.63394 -0.00001 0.00000 -0.00003 -0.00003 2.63392 R60 2.64448 0.00001 0.00002 0.00000 0.00003 2.64450 R61 2.85238 0.00000 0.00000 0.00001 0.00000 2.85238 R62 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R63 2.63336 -0.00002 -0.00002 -0.00002 -0.00004 2.63332 R64 2.66020 0.00001 0.00000 0.00000 0.00001 2.66021 R65 2.84284 0.00000 0.00000 0.00000 0.00000 2.84285 R66 2.06885 0.00000 0.00000 -0.00001 -0.00001 2.06885 R67 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R68 2.07326 0.00000 0.00000 0.00000 0.00000 2.07326 R69 2.07018 0.00000 -0.00001 0.00001 0.00000 2.07017 R70 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R71 2.07119 -0.00001 0.00000 -0.00001 -0.00001 2.07118 R72 2.61181 -0.00008 -0.00011 0.00001 -0.00010 2.61171 R73 3.31709 -0.00008 -0.00013 0.00002 -0.00010 3.31699 R74 2.89641 0.00006 0.00003 0.00011 0.00014 2.89655 R75 2.89037 0.00002 0.00002 0.00003 0.00005 2.89043 R76 2.08875 -0.00004 -0.00004 -0.00003 -0.00007 2.08867 R77 2.28480 0.00007 0.00006 0.00003 0.00009 2.28488 R78 2.52891 -0.00002 0.00002 -0.00010 -0.00008 2.52883 R79 2.68718 0.00004 0.00001 0.00002 0.00004 2.68722 R80 2.88260 -0.00003 -0.00011 -0.00001 -0.00012 2.88248 R81 2.88662 0.00008 0.00012 0.00005 0.00017 2.88678 R82 2.07076 -0.00003 -0.00002 -0.00004 -0.00006 2.07070 R83 2.27807 0.00007 0.00001 0.00003 0.00005 2.27811 R84 2.51267 0.00006 -0.00003 0.00008 0.00005 2.51273 R85 2.74404 0.00000 0.00003 0.00000 0.00003 2.74408 R86 2.06683 -0.00001 0.00000 -0.00001 -0.00002 2.06682 R87 2.86790 -0.00002 -0.00002 -0.00001 -0.00003 2.86787 R88 2.87370 0.00000 0.00002 -0.00002 0.00000 2.87371 R89 2.06796 0.00000 -0.00001 0.00000 -0.00001 2.06795 R90 2.06689 0.00000 0.00001 0.00000 0.00000 2.06689 R91 2.06887 0.00000 -0.00001 0.00000 0.00000 2.06887 R92 2.06923 0.00000 0.00000 0.00000 0.00000 2.06923 R93 2.06610 0.00000 0.00000 0.00001 0.00000 2.06610 R94 2.06854 0.00001 0.00001 0.00001 0.00002 2.06855 R95 2.06551 -0.00002 0.00003 -0.00006 -0.00002 2.06548 R96 2.06748 -0.00001 -0.00001 -0.00004 -0.00005 2.06743 R97 2.06800 0.00000 -0.00001 0.00000 0.00000 2.06800 R98 2.06386 -0.00001 -0.00001 -0.00001 -0.00001 2.06384 R99 2.06155 0.00002 0.00001 0.00002 0.00003 2.06158 R100 2.06443 -0.00002 -0.00008 0.00001 -0.00007 2.06437 A1 1.90771 0.00000 0.00006 -0.00006 0.00000 1.90770 A2 1.85309 -0.00001 -0.00002 -0.00013 -0.00015 1.85294 A3 1.97126 0.00000 -0.00002 0.00001 0.00000 1.97126 A4 1.89360 0.00000 -0.00008 0.00010 0.00002 1.89362 A5 1.88742 0.00001 0.00002 -0.00001 0.00001 1.88743 A6 1.94928 0.00001 0.00004 0.00008 0.00012 1.94940 A7 1.82545 0.00002 0.00001 0.00002 0.00002 1.82547 A8 1.99399 -0.00001 0.00002 -0.00007 -0.00005 1.99394 A9 1.84378 -0.00001 -0.00007 -0.00012 -0.00019 1.84359 A10 1.86058 0.00000 0.00012 -0.00001 0.00011 1.86068 A11 2.01511 -0.00001 -0.00003 0.00018 0.00015 2.01526 A12 1.92689 0.00001 -0.00004 0.00000 -0.00004 1.92685 A13 2.24425 0.00004 0.00002 0.00028 0.00029 2.24455 A14 2.13320 0.00001 -0.00004 0.00009 0.00004 2.13324 A15 2.06594 -0.00001 -0.00004 -0.00005 -0.00009 2.06585 A16 2.14043 0.00001 0.00003 0.00005 0.00007 2.14050 A17 2.07679 0.00001 0.00002 0.00000 0.00002 2.07680 A18 2.08485 0.00001 0.00000 0.00002 0.00002 2.08488 A19 2.07095 -0.00003 -0.00005 -0.00007 -0.00012 2.07083 A20 2.12658 0.00002 0.00004 0.00006 0.00010 2.12668 A21 2.07006 0.00000 0.00002 0.00000 0.00002 2.07007 A22 2.13528 -0.00001 -0.00002 -0.00002 -0.00004 2.13525 A23 2.07782 0.00001 0.00000 0.00002 0.00002 2.07784 A24 2.05064 0.00000 0.00001 0.00000 0.00001 2.05065 A25 2.10776 0.00000 -0.00001 -0.00001 -0.00001 2.10775 A26 2.12478 0.00000 0.00000 0.00001 0.00000 2.12479 A27 2.08197 0.00000 0.00000 -0.00001 -0.00001 2.08196 A28 2.13099 0.00000 0.00000 0.00000 0.00000 2.13100 A29 2.07014 0.00000 0.00000 0.00001 0.00000 2.07015 A30 2.08756 0.00000 -0.00002 0.00000 -0.00002 2.08754 A31 2.14239 0.00000 0.00005 -0.00009 -0.00003 2.14236 A32 2.05146 0.00000 -0.00003 0.00010 0.00007 2.05153 A33 1.95066 0.00002 0.00014 0.00003 0.00017 1.95083 A34 1.93009 -0.00001 -0.00012 0.00005 -0.00008 1.93001 A35 1.93904 0.00000 0.00001 -0.00003 -0.00002 1.93902 A36 1.85174 -0.00001 -0.00007 0.00001 -0.00006 1.85168 A37 1.90196 -0.00001 0.00004 -0.00010 -0.00006 1.90190 A38 1.88724 0.00001 -0.00001 0.00006 0.00005 1.88729 A39 1.92364 0.00000 -0.00004 0.00003 -0.00001 1.92363 A40 1.84854 0.00000 0.00003 -0.00003 0.00000 1.84854 A41 1.87399 0.00000 0.00005 -0.00011 -0.00006 1.87392 A42 1.98887 0.00000 -0.00004 0.00009 0.00005 1.98891 A43 1.88087 0.00000 -0.00006 0.00001 -0.00005 1.88082 A44 1.94501 0.00000 0.00007 -0.00001 0.00006 1.94507 A45 1.92224 0.00001 -0.00001 -0.00003 -0.00004 1.92221 A46 1.90571 -0.00001 0.00003 -0.00004 0.00000 1.90571 A47 1.81305 -0.00001 -0.00002 -0.00002 -0.00004 1.81301 A48 1.87451 -0.00001 -0.00006 -0.00004 -0.00010 1.87441 A49 2.04578 0.00000 0.00008 0.00004 0.00013 2.04590 A50 1.89936 0.00001 -0.00003 0.00008 0.00005 1.89941 A51 1.94271 0.00001 -0.00002 0.00004 0.00003 1.94274 A52 1.94356 0.00000 0.00002 -0.00001 0.00000 1.94357 A53 1.94515 0.00000 0.00001 -0.00003 -0.00003 1.94512 A54 1.88079 0.00000 0.00001 -0.00002 -0.00001 1.88078 A55 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A56 1.87861 0.00000 -0.00001 0.00002 0.00001 1.87861 A57 2.00381 -0.00003 -0.00007 -0.00012 -0.00019 2.00362 A58 1.88895 0.00000 -0.00003 0.00002 -0.00001 1.88894 A59 1.87147 0.00002 0.00001 0.00000 0.00001 1.87148 A60 1.90235 0.00001 -0.00002 0.00004 0.00002 1.90237 A61 1.92561 0.00001 0.00005 0.00003 0.00009 1.92570 A62 1.86653 0.00000 0.00006 0.00003 0.00009 1.86663 A63 1.90812 0.00000 -0.00005 -0.00001 -0.00006 1.90806 A64 1.87975 -0.00001 -0.00002 -0.00004 -0.00006 1.87968 A65 1.87923 0.00000 0.00001 -0.00003 -0.00002 1.87921 A66 1.87222 0.00001 0.00002 0.00007 0.00009 1.87231 A67 1.96042 0.00000 0.00010 -0.00002 0.00008 1.96050 A68 1.96223 0.00000 -0.00007 0.00003 -0.00004 1.96219 A69 1.91685 0.00001 0.00003 0.00002 0.00005 1.91690 A70 1.94165 0.00000 -0.00004 0.00003 -0.00001 1.94164 A71 1.84684 -0.00001 0.00000 -0.00001 -0.00001 1.84683 A72 1.87286 -0.00001 0.00000 -0.00005 -0.00004 1.87282 A73 1.94627 0.00000 -0.00005 0.00001 -0.00004 1.94623 A74 1.94038 0.00000 0.00005 -0.00001 0.00005 1.94043 A75 1.83321 0.00001 0.00000 0.00002 0.00002 1.83323 A76 1.94600 0.00000 0.00000 0.00003 0.00003 1.94603 A77 1.91545 0.00000 -0.00001 0.00003 0.00002 1.91547 A78 1.96759 -0.00001 0.00005 -0.00006 -0.00001 1.96758 A79 1.93432 0.00000 -0.00002 -0.00002 -0.00004 1.93428 A80 1.86803 0.00000 -0.00002 0.00000 -0.00002 1.86801 A81 1.93503 0.00000 -0.00004 -0.00011 -0.00015 1.93488 A82 1.94834 0.00000 0.00005 0.00003 0.00008 1.94842 A83 1.83154 0.00000 0.00003 0.00006 0.00009 1.83163 A84 1.87645 0.00000 0.00003 0.00002 0.00006 1.87651 A85 1.97594 0.00000 0.00006 -0.00006 0.00000 1.97594 A86 1.89749 0.00000 -0.00014 0.00006 -0.00008 1.89741 A87 1.94955 0.00001 0.00020 -0.00002 0.00017 1.94972 A88 1.92876 0.00000 -0.00016 -0.00001 -0.00017 1.92859 A89 1.83016 -0.00001 -0.00004 -0.00003 -0.00006 1.83009 A90 1.89103 0.00000 0.00004 0.00006 0.00010 1.89113 A91 1.92735 0.00000 0.00005 0.00003 0.00008 1.92744 A92 1.93727 0.00001 -0.00009 -0.00004 -0.00013 1.93714 A93 1.86900 0.00000 0.00000 -0.00006 -0.00006 1.86894 A94 1.90138 0.00001 -0.00002 0.00014 0.00012 1.90150 A95 1.88341 0.00000 -0.00002 0.00008 0.00006 1.88346 A96 1.98195 -0.00001 0.00000 -0.00005 -0.00005 1.98190 A97 1.92371 0.00000 0.00000 -0.00001 -0.00001 1.92370 A98 1.90170 0.00000 0.00004 -0.00008 -0.00005 1.90165 A99 1.89267 0.00000 0.00004 0.00000 0.00003 1.89270 A100 1.83292 0.00000 0.00005 -0.00002 0.00004 1.83296 A101 2.05243 0.00001 -0.00003 -0.00004 -0.00007 2.05236 A102 1.87313 0.00000 -0.00003 -0.00001 -0.00004 1.87309 A103 1.92541 0.00000 -0.00005 0.00001 -0.00004 1.92537 A104 1.87771 0.00000 0.00002 0.00007 0.00008 1.87779 A105 2.13056 0.00000 -0.00003 -0.00001 -0.00004 2.13052 A106 2.05377 0.00000 0.00004 0.00001 0.00004 2.05382 A107 2.09573 0.00000 0.00000 0.00000 0.00000 2.09572 A108 2.07989 0.00000 0.00000 0.00000 0.00000 2.07990 A109 2.11374 -0.00001 0.00000 -0.00001 -0.00001 2.11373 A110 2.08951 0.00000 0.00000 0.00000 0.00001 2.08952 A111 2.05654 0.00000 -0.00001 0.00001 0.00000 2.05655 A112 2.11590 0.00000 -0.00002 0.00001 -0.00001 2.11590 A113 2.11028 0.00000 0.00002 -0.00002 0.00000 2.11028 A114 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A115 2.14181 0.00000 -0.00001 0.00000 -0.00001 2.14179 A116 2.06692 0.00000 0.00002 0.00000 0.00002 2.06694 A117 2.06395 0.00000 0.00002 0.00000 0.00002 2.06397 A118 2.13227 0.00000 0.00001 0.00002 0.00003 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-0.00006 0.00000 3.13128 D214 -0.47194 0.00000 0.00000 0.00029 0.00029 -0.47164 D215 -2.57610 0.00000 -0.00001 0.00030 0.00030 -2.57581 D216 1.62058 0.00000 -0.00001 0.00032 0.00031 1.62089 D217 2.70309 0.00000 0.00005 0.00024 0.00028 2.70338 D218 0.59893 0.00000 0.00004 0.00025 0.00029 0.59921 D219 -1.48757 0.00000 0.00003 0.00027 0.00030 -1.48727 D220 0.00308 0.00000 0.00005 -0.00006 -0.00001 0.00307 D221 3.11023 0.00001 0.00015 0.00007 0.00021 3.11045 D222 -3.12446 0.00000 0.00001 -0.00007 -0.00006 -3.12452 D223 -0.01730 0.00001 0.00011 0.00006 0.00016 -0.01714 D224 3.06312 -0.00001 -0.00008 0.00000 -0.00008 3.06304 D225 -0.03706 -0.00001 -0.00019 0.00018 -0.00001 -0.03707 D226 -0.04497 -0.00001 -0.00018 -0.00012 -0.00030 -0.04527 D227 3.13803 -0.00001 -0.00029 0.00006 -0.00023 3.13780 D228 2.20525 -0.00001 -0.00004 -0.00055 -0.00059 2.20466 D229 0.09637 0.00000 -0.00009 -0.00049 -0.00058 0.09579 D230 -2.00979 -0.00001 -0.00006 -0.00054 -0.00060 -2.01039 D231 -0.97121 0.00000 0.00006 -0.00042 -0.00036 -0.97157 D232 -3.08009 0.00001 0.00001 -0.00036 -0.00035 -3.08044 D233 1.09694 0.00000 0.00004 -0.00041 -0.00037 1.09657 D234 -1.22920 -0.00003 -0.00022 -0.00126 -0.00148 -1.23068 D235 0.99110 -0.00002 -0.00033 -0.00103 -0.00136 0.98974 D236 3.06666 0.00001 -0.00022 -0.00100 -0.00122 3.06544 D237 2.00806 -0.00001 0.00005 0.00025 0.00030 2.00836 D238 -2.93469 -0.00001 -0.00012 0.00020 0.00008 -2.93462 D239 0.39920 0.00000 -0.00006 0.00010 0.00004 0.39924 D240 -1.41870 -0.00002 -0.00017 -0.00001 -0.00017 -1.41888 D241 2.81505 0.00001 0.00072 0.00090 0.00161 2.81666 D242 -0.41763 0.00006 0.00068 0.00142 0.00209 -0.41554 D243 0.57074 -0.00002 0.00067 0.00064 0.00131 0.57205 D244 -2.66194 0.00003 0.00062 0.00116 0.00178 -2.66015 D245 -1.43335 -0.00002 0.00069 0.00072 0.00140 -1.43194 D246 1.61716 0.00003 0.00065 0.00124 0.00188 1.61904 D247 3.04904 0.00002 0.00062 0.00016 0.00078 3.04982 D248 -1.12474 0.00002 0.00054 0.00019 0.00073 -1.12402 D249 0.95421 0.00001 0.00059 0.00012 0.00070 0.95492 D250 -0.97364 0.00000 0.00049 0.00030 0.00079 -0.97285 D251 1.13576 0.00000 0.00041 0.00033 0.00073 1.13650 D252 -3.06847 -0.00001 0.00046 0.00026 0.00071 -3.06776 D253 0.97563 0.00000 0.00051 0.00014 0.00065 0.97628 D254 3.08504 0.00000 0.00042 0.00017 0.00059 3.08563 D255 -1.11919 -0.00001 0.00047 0.00010 0.00057 -1.11862 D256 -3.09767 -0.00001 0.00012 -0.00019 -0.00007 -3.09774 D257 -0.04606 0.00004 0.00005 0.00033 0.00038 -0.04567 D258 2.75113 0.00002 -0.00082 -0.00011 -0.00093 2.75020 D259 -1.38534 -0.00001 -0.00082 -0.00011 -0.00093 -1.38627 D260 0.72930 0.00000 -0.00099 -0.00011 -0.00110 0.72820 D261 0.06848 0.00002 0.00021 -0.00073 -0.00052 0.06796 D262 -3.07604 0.00000 -0.00008 -0.00060 -0.00068 -3.07671 D263 -2.06841 0.00000 0.00037 -0.00082 -0.00045 -2.06886 D264 1.07026 -0.00003 0.00008 -0.00070 -0.00061 1.06965 D265 2.10865 0.00002 0.00037 -0.00075 -0.00038 2.10827 D266 -1.03586 0.00000 0.00008 -0.00062 -0.00054 -1.03640 D267 -0.96816 -0.00001 -0.00016 0.00019 0.00003 -0.96813 D268 1.11625 0.00001 -0.00037 0.00037 0.00000 1.11626 D269 -3.08180 0.00000 -0.00030 0.00023 -0.00007 -3.08187 D270 1.11533 0.00000 -0.00009 0.00020 0.00011 1.11544 D271 -3.08344 0.00001 -0.00030 0.00037 0.00008 -3.08336 D272 -0.99830 0.00000 -0.00023 0.00024 0.00000 -0.99830 D273 -3.08015 -0.00001 -0.00004 0.00017 0.00013 -3.08001 D274 -0.99573 0.00000 -0.00024 0.00035 0.00010 -0.99563 D275 1.08940 -0.00001 -0.00018 0.00021 0.00003 1.08943 D276 -3.13013 0.00000 -0.00014 -0.00029 -0.00043 -3.13055 D277 0.00858 -0.00002 -0.00042 -0.00016 -0.00058 0.00800 D278 0.62265 0.00000 0.00011 0.00044 0.00054 0.62319 D279 2.68238 0.00000 0.00011 0.00047 0.00058 2.68296 D280 -1.46210 0.00000 0.00009 0.00046 0.00054 -1.46156 D281 -3.11414 -0.00001 0.00010 0.00000 0.00010 -3.11404 D282 -1.02455 -0.00001 0.00009 -0.00002 0.00008 -1.02447 D283 1.08189 -0.00001 0.00008 -0.00001 0.00007 1.08196 D284 -1.09115 0.00000 0.00009 0.00006 0.00016 -1.09100 D285 0.99844 0.00000 0.00009 0.00005 0.00014 0.99857 D286 3.10488 0.00000 0.00007 0.00006 0.00013 3.10501 D287 1.07616 0.00000 0.00013 0.00003 0.00016 1.07633 D288 -3.11743 0.00000 0.00013 0.00002 0.00014 -3.11729 D289 -1.01099 0.00000 0.00011 0.00003 0.00014 -1.01086 D290 -1.04972 0.00000 -0.00010 -0.00003 -0.00014 -1.04985 D291 1.06271 0.00000 -0.00006 -0.00006 -0.00012 1.06259 D292 -3.13393 0.00000 -0.00008 -0.00006 -0.00014 -3.13407 D293 -3.10441 0.00000 -0.00011 -0.00005 -0.00016 -3.10457 D294 -0.99199 0.00000 -0.00007 -0.00008 -0.00015 -0.99213 D295 1.09456 0.00000 -0.00009 -0.00008 -0.00017 1.09439 D296 1.00806 0.00000 -0.00015 -0.00003 -0.00018 1.00788 D297 3.12048 0.00000 -0.00010 -0.00006 -0.00017 3.12032 D298 -1.07615 0.00000 -0.00012 -0.00006 -0.00019 -1.07634 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007303 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-4.901642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 13:39:26 2015, MaxMem= 5426380800 cpu: 7.7 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.02D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.606153 -0.485777 -1.036686 2 7 0 -1.492749 -2.669017 0.493139 3 8 0 -0.151402 1.071354 1.125448 4 8 0 -2.521301 -0.212973 1.503649 5 6 0 -0.440778 2.128435 0.379958 6 6 0 -0.189861 3.414720 0.911800 7 6 0 -0.457058 4.536618 0.139518 8 1 0 -0.265259 5.520660 0.565377 9 6 0 -0.971031 4.446440 -1.160202 10 6 0 -1.219328 3.176532 -1.664815 11 1 0 -1.628548 3.072731 -2.669338 12 6 0 -0.976143 2.019037 -0.917577 13 6 0 0.310232 3.525383 2.326123 14 1 0 1.178400 2.882521 2.501200 15 1 0 -0.460169 3.195734 3.034588 16 6 0 -1.076798 -1.714784 -1.746139 17 6 0 -0.915274 -2.940182 -0.844580 18 1 0 0.577491 4.558340 2.569790 19 6 0 -1.236562 5.689749 -1.973296 20 1 0 -1.879054 6.391801 -1.429348 21 1 0 -1.731125 5.449080 -2.919724 22 1 0 -0.306260 6.220442 -2.210009 23 6 0 -1.384323 0.696104 -1.525031 24 1 0 -1.272547 0.754012 -2.616136 25 1 0 -2.440247 0.494703 -1.322893 26 6 0 0.835419 -0.302674 -1.427339 27 1 0 1.474522 -0.627866 -0.608595 28 1 0 1.007616 0.764542 -1.568233 29 6 0 1.077118 -1.111668 -2.714929 30 1 0 1.865286 -1.849243 -2.546747 31 1 0 1.405640 -0.465653 -3.532701 32 6 0 -0.266460 -1.786589 -3.044762 33 1 0 -0.148275 -2.818630 -3.386936 34 1 0 -0.789951 -1.244124 -3.837629 35 1 0 -2.142672 -1.587178 -1.947134 36 1 0 -1.466141 -3.770560 -1.315398 37 6 0 0.517994 -3.405158 -0.540099 38 1 0 0.902488 -4.034628 -1.346497 39 1 0 1.198737 -2.562074 -0.429329 40 6 0 0.418850 -4.139496 0.807218 41 1 0 0.493001 -5.223347 0.683549 42 1 0 1.214944 -3.815164 1.478487 43 6 0 -0.956000 -3.757648 1.362176 44 1 0 -0.927064 -3.405783 2.392645 45 1 0 -1.643000 -4.612568 1.296092 46 6 0 -2.978635 -2.771540 0.550581 47 1 0 -3.284552 -3.689362 0.027581 48 1 0 -3.213122 -2.907522 1.612474 49 6 0 -3.776358 -1.599195 0.056192 50 6 0 -4.781735 -1.738170 -0.899657 51 1 0 -4.936839 -2.708470 -1.369830 52 6 0 -5.594178 -0.661823 -1.251958 53 6 0 -5.378698 0.559231 -0.603152 54 1 0 -6.009008 1.409369 -0.860222 55 6 0 -4.377950 0.739515 0.349644 56 6 0 -3.551806 -0.356109 0.663931 57 6 0 -6.699342 -0.815278 -2.268523 58 1 0 -6.480242 -1.619558 -2.978231 59 1 0 -6.845783 0.108104 -2.838499 60 1 0 -7.655034 -1.054159 -1.785546 61 6 0 -4.131641 2.068042 1.011062 62 1 0 -4.148613 1.970786 2.102093 63 1 0 -4.888466 2.800208 0.714125 64 1 0 -3.144510 2.462909 0.744758 65 8 0 0.308296 -1.367131 2.117143 66 6 0 1.087544 -0.816835 3.117160 67 6 0 2.238321 0.063637 2.617236 68 8 0 2.815507 0.873718 3.304672 69 8 0 2.617788 -0.230640 1.368161 70 6 0 3.717429 0.497884 0.836971 71 6 0 4.295615 -0.358144 -0.285344 72 8 0 3.842660 -1.404786 -0.676067 73 8 0 5.383001 0.226939 -0.778614 74 6 0 6.085041 -0.419591 -1.873026 75 1 0 5.331791 -0.892404 -2.509633 76 6 0 6.793915 0.691686 -2.625162 77 1 0 7.323751 0.272437 -3.485991 78 1 0 6.077170 1.434589 -2.986633 79 1 0 7.522682 1.191360 -1.978780 80 6 0 7.031453 -1.470433 -1.313953 81 1 0 7.764729 -1.006807 -0.645855 82 1 0 6.482425 -2.238688 -0.762839 83 1 0 7.568378 -1.954938 -2.135647 84 13 0 -0.834105 -0.603340 1.025112 85 6 0 0.266323 -0.065783 4.166461 86 1 0 0.894441 0.279141 4.991784 87 1 0 -0.224405 0.798349 3.708877 88 1 0 -0.499006 -0.742084 4.559481 89 6 0 3.293758 1.884460 0.355793 90 1 0 2.480497 1.815236 -0.369868 91 1 0 2.944698 2.471476 1.206512 92 1 0 4.144616 2.395134 -0.100960 93 1 0 1.612570 -1.645187 3.626888 94 1 0 4.488979 0.599244 1.608429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032458 0.0601250 0.0527102 Leave Link 202 at Sun May 3 13:39:27 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.5562874728 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151835501 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.4411039227 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5213 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 399 GePol: Fraction of low-weight points (<1% of avg) = 7.65% GePol: Cavity surface area = 668.292 Ang**2 GePol: Cavity volume = 858.751 Ang**3 Leave Link 301 at Sun May 3 13:39:27 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 779 783 NAtAll= 94 94. Leave Link 302 at Sun May 3 13:39:29 2015, MaxMem= 5426380800 cpu: 29.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 13:39:30 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 13:39:33 2015, MaxMem= 5426380800 cpu: 38.5 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62734329290 DIIS: error= 3.46D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62734329290 IErMin= 1 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 4.80D-06 BMatP= 4.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=9.58D-04 OVMax= 2.52D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.15D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735105119 Delta-E= -0.000007758292 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62735105119 IErMin= 2 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 4.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D+00 0.118D+01 Coeff: -0.179D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.13D-04 DE=-7.76D-06 OVMax= 8.92D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 8.63D-07 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735150248 Delta-E= -0.000000451293 Rises=F Damp=F DIIS: error= 3.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62735150248 IErMin= 3 ErrMin= 3.92D-06 ErrMax= 3.92D-06 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-01 0.343D+00 0.722D+00 Coeff: -0.644D-01 0.343D+00 0.722D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=2.18D-05 DE=-4.51D-07 OVMax= 3.14D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.85D-07 CP: 1.00D+00 1.18D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735152390 Delta-E= -0.000000021417 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62735152390 IErMin= 4 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-02-0.887D-01 0.386D+00 0.696D+00 Coeff: 0.672D-02-0.887D-01 0.386D+00 0.696D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=1.12D-05 DE=-2.14D-08 OVMax= 1.72D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.46D-08 CP: 1.00D+00 1.19D+00 1.15D+00 9.58D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735153355 Delta-E= -0.000000009648 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62735153355 IErMin= 5 ErrMin= 5.81D-07 ErrMax= 5.81D-07 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-02-0.538D-01 0.870D-01 0.234D+00 0.727D+00 Coeff: 0.638D-02-0.538D-01 0.870D-01 0.234D+00 0.727D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=4.22D-06 DE=-9.65D-09 OVMax= 4.77D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.22D-08 CP: 1.00D+00 1.19D+00 1.18D+00 9.79D-01 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735153404 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62735153404 IErMin= 6 ErrMin= 3.74D-07 ErrMax= 3.74D-07 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02-0.112D-01-0.227D-01-0.559D-02 0.335D+00 0.702D+00 Coeff: 0.190D-02-0.112D-01-0.227D-01-0.559D-02 0.335D+00 0.702D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=1.63D-06 DE=-4.98D-10 OVMax= 1.97D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.19D+00 1.18D+00 1.01D+00 1.16D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735153430 Delta-E= -0.000000000251 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62735153430 IErMin= 7 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.337D-02-0.221D-01-0.357D-01 0.319D-01 0.285D+00 Coeff-Com: 0.737D+00 Coeff: -0.137D-03 0.337D-02-0.221D-01-0.357D-01 0.319D-01 0.285D+00 Coeff: 0.737D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=5.70D-07 DE=-2.51D-10 OVMax= 9.73D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735153 A.U. after 7 cycles Convg = 0.9396D-08 -V/T = 2.0049 KE= 2.230698379363D+03 PE=-1.875681527369D+04 EE= 7.527048438870D+03 Leave Link 502 at Sun May 3 13:45:13 2015, MaxMem= 5426380800 cpu: 4021.7 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 218 Leave Link 701 at Sun May 3 13:45:31 2015, MaxMem= 5426380800 cpu: 219.1 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 13:45:31 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 13:48:52 2015, MaxMem= 5426380800 cpu: 2411.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.67972796D-01-1.94306258D+00-3.47057172D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000025165 0.000042437 0.000000449 2 7 0.000044307 -0.000041131 0.000017472 3 8 0.000070812 0.000019116 0.000006387 4 8 0.000029735 -0.000009487 0.000022695 5 6 -0.000005177 -0.000039349 0.000024364 6 6 -0.000010214 0.000033201 -0.000004898 7 6 -0.000014066 -0.000012073 -0.000009248 8 1 0.000003091 -0.000001872 -0.000005277 9 6 0.000005283 -0.000005157 0.000007247 10 6 -0.000004190 0.000010030 -0.000005537 11 1 0.000000423 -0.000000377 -0.000005790 12 6 -0.000006923 -0.000000183 -0.000021530 13 6 0.000001041 0.000004466 -0.000007508 14 1 -0.000000380 -0.000005636 -0.000001444 15 1 -0.000003201 -0.000003295 0.000002136 16 6 -0.000015939 -0.000001255 0.000000831 17 6 -0.000007626 0.000016988 -0.000017615 18 1 -0.000000424 -0.000006218 -0.000002720 19 6 0.000002157 0.000000570 -0.000008705 20 1 0.000005131 0.000001632 -0.000003723 21 1 -0.000000767 -0.000001194 -0.000004280 22 1 0.000001927 -0.000001392 -0.000010900 23 6 -0.000000398 -0.000019304 0.000017691 24 1 0.000002460 0.000002193 -0.000005159 25 1 -0.000013249 0.000004859 0.000005578 26 6 -0.000030410 0.000011440 0.000021445 27 1 0.000000303 -0.000010304 0.000004887 28 1 0.000015023 0.000005140 -0.000000965 29 6 0.000006731 -0.000004436 -0.000012511 30 1 -0.000000053 0.000003847 0.000000219 31 1 -0.000002822 0.000002901 0.000003687 32 6 0.000014096 0.000006156 -0.000000004 33 1 -0.000003827 0.000002875 0.000001086 34 1 -0.000003093 0.000002086 -0.000000366 35 1 -0.000000584 0.000000306 -0.000001469 36 1 0.000001425 0.000000343 0.000011325 37 6 -0.000004867 0.000009162 0.000006702 38 1 0.000002339 0.000002171 0.000003470 39 1 -0.000007159 -0.000003994 0.000014076 40 6 -0.000000678 -0.000024423 0.000000723 41 1 -0.000004454 0.000005668 0.000004951 42 1 0.000005742 0.000003716 0.000008672 43 6 -0.000009917 0.000049530 0.000007740 44 1 0.000000566 -0.000008029 -0.000000672 45 1 0.000006064 -0.000003878 0.000003671 46 6 -0.000028296 -0.000005042 0.000006323 47 1 0.000003398 -0.000003395 0.000002757 48 1 0.000004380 -0.000000989 0.000004230 49 6 -0.000004448 0.000000734 -0.000017083 50 6 0.000016498 0.000007138 0.000006363 51 1 -0.000000894 0.000000849 0.000000406 52 6 -0.000004647 -0.000014694 0.000004235 53 6 -0.000001993 0.000002345 -0.000014590 54 1 -0.000000237 -0.000001289 0.000000153 55 6 0.000015443 0.000001557 -0.000012005 56 6 0.000010483 -0.000018699 0.000002914 57 6 0.000001865 0.000001347 0.000003849 58 1 -0.000001496 0.000000435 -0.000002156 59 1 0.000000625 0.000000853 -0.000000769 60 1 -0.000000465 0.000001339 -0.000002008 61 6 -0.000008466 0.000002575 0.000002917 62 1 0.000003982 -0.000008969 0.000001163 63 1 0.000000760 -0.000002786 -0.000001492 64 1 0.000004947 -0.000000663 -0.000007566 65 8 0.000005676 0.000043975 -0.000037520 66 6 0.000090756 -0.000013646 0.000022033 67 6 -0.000061975 -0.000066695 0.000043527 68 8 -0.000001006 0.000025491 0.000001534 69 8 0.000023558 0.000011266 -0.000028528 70 6 0.000002706 -0.000036459 -0.000004136 71 6 -0.000019088 -0.000001897 -0.000032754 72 8 0.000024825 0.000001216 0.000017501 73 8 -0.000022742 0.000016955 0.000019781 74 6 -0.000001285 0.000002718 -0.000000970 75 1 -0.000003131 0.000008721 0.000000570 76 6 0.000006716 0.000003432 -0.000010035 77 1 0.000000339 0.000002875 -0.000000495 78 1 -0.000000004 0.000005112 0.000000190 79 1 0.000000726 0.000003490 -0.000001244 80 6 -0.000003355 0.000012372 0.000003805 81 1 -0.000001265 0.000003936 0.000000762 82 1 -0.000000363 0.000002130 0.000002154 83 1 -0.000000748 -0.000003827 0.000000637 84 13 -0.000135106 -0.000059543 -0.000031534 85 6 -0.000013386 0.000004387 -0.000047308 86 1 0.000011106 -0.000004150 0.000018213 87 1 0.000000344 -0.000018165 0.000010711 88 1 0.000001117 -0.000003360 0.000008350 89 6 0.000017613 0.000040597 0.000004110 90 1 -0.000008559 -0.000000519 -0.000002224 91 1 -0.000005942 0.000016450 -0.000007889 92 1 -0.000005858 -0.000016936 -0.000006812 93 1 -0.000010493 0.000011417 0.000003449 94 1 0.000003977 0.000008162 0.000009297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135106 RMS 0.000017824 Leave Link 716 at Sun May 3 13:48:53 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062721 RMS 0.000009780 Search for a local minimum. Step number 25 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97802D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.17D-07 DEPred=-4.90D-07 R= 2.38D-01 Trust test= 2.38D-01 RLast= 1.15D-02 DXMaxT set to 6.46D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 0 1 1 1 1 -1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00132 0.00259 0.00304 0.00359 0.00456 Eigenvalues --- 0.00466 0.00511 0.00531 0.00539 0.00607 Eigenvalues --- 0.00644 0.00686 0.00739 0.00821 0.00977 Eigenvalues --- 0.01039 0.01102 0.01284 0.01480 0.01486 Eigenvalues --- 0.01532 0.01543 0.01556 0.01596 0.01618 Eigenvalues --- 0.01703 0.01852 0.02072 0.02106 0.02129 Eigenvalues --- 0.02137 0.02145 0.02155 0.02168 0.02179 Eigenvalues --- 0.02201 0.02301 0.02367 0.02413 0.02447 Eigenvalues --- 0.02595 0.03029 0.03241 0.03309 0.03577 Eigenvalues --- 0.03883 0.04005 0.04112 0.04119 0.04185 Eigenvalues --- 0.04269 0.04303 0.04381 0.04529 0.04725 Eigenvalues --- 0.04814 0.04901 0.04938 0.05026 0.05069 Eigenvalues --- 0.05105 0.05136 0.05206 0.05315 0.05447 Eigenvalues --- 0.05505 0.05554 0.05580 0.05608 0.05653 Eigenvalues --- 0.05668 0.05680 0.05693 0.05704 0.05787 Eigenvalues --- 0.05826 0.05829 0.05859 0.05920 0.05963 Eigenvalues --- 0.06043 0.06262 0.06451 0.06726 0.06952 Eigenvalues --- 0.07034 0.07050 0.07078 0.07080 0.07082 Eigenvalues --- 0.07113 0.07123 0.07146 0.07172 0.07201 Eigenvalues --- 0.07265 0.07292 0.07477 0.07530 0.07607 Eigenvalues --- 0.07747 0.07828 0.08291 0.08491 0.08719 Eigenvalues --- 0.09033 0.09333 0.09590 0.09689 0.10029 Eigenvalues --- 0.10375 0.10658 0.11014 0.11353 0.11578 Eigenvalues --- 0.11744 0.12589 0.13722 0.15117 0.15224 Eigenvalues --- 0.15870 0.15929 0.15969 0.15986 0.15991 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16011 0.16012 0.16017 0.16049 0.16076 Eigenvalues --- 0.16138 0.16242 0.16334 0.16914 0.17054 Eigenvalues --- 0.17397 0.18879 0.19322 0.19357 0.19970 Eigenvalues --- 0.20598 0.20679 0.21886 0.23066 0.23476 Eigenvalues --- 0.23490 0.23515 0.23562 0.23921 0.24429 Eigenvalues --- 0.24585 0.24936 0.24958 0.24988 0.24993 Eigenvalues --- 0.25004 0.25040 0.25139 0.25792 0.25887 Eigenvalues --- 0.26103 0.26212 0.27090 0.27185 0.27296 Eigenvalues --- 0.28155 0.28493 0.29065 0.29343 0.29430 Eigenvalues --- 0.29719 0.30105 0.30336 0.30503 0.30562 Eigenvalues --- 0.30693 0.30795 0.31042 0.31367 0.31420 Eigenvalues --- 0.31493 0.31738 0.31937 0.31992 0.32117 Eigenvalues --- 0.32244 0.32470 0.33268 0.33461 0.33594 Eigenvalues --- 0.33691 0.33778 0.33814 0.34001 0.34025 Eigenvalues --- 0.34030 0.34104 0.34122 0.34155 0.34158 Eigenvalues --- 0.34208 0.34220 0.34236 0.34253 0.34258 Eigenvalues --- 0.34274 0.34277 0.34288 0.34309 0.34318 Eigenvalues --- 0.34325 0.34333 0.34360 0.34380 0.34400 Eigenvalues --- 0.34406 0.34430 0.34439 0.34470 0.34478 Eigenvalues --- 0.34494 0.34502 0.34557 0.34612 0.34623 Eigenvalues --- 0.34786 0.34851 0.34858 0.34887 0.34920 Eigenvalues --- 0.34923 0.34933 0.35012 0.35387 0.35516 Eigenvalues --- 0.36678 0.37208 0.37876 0.38420 0.39692 Eigenvalues --- 0.40224 0.42060 0.42431 0.43058 0.44132 Eigenvalues --- 0.44226 0.45039 0.45548 0.46334 0.46667 Eigenvalues --- 0.46757 0.47033 0.47669 0.54362 0.56209 Eigenvalues --- 0.58802 0.59958 0.62389 0.99600 1.03033 Eigenvalues --- 1.06594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.23699375D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29124 -0.07965 -0.41872 0.11535 0.09178 Iteration 1 RMS(Cart)= 0.00118463 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82531 0.00000 -0.00002 0.00001 -0.00001 2.82530 R2 2.82883 -0.00001 0.00002 0.00000 0.00001 2.82884 R3 2.84356 0.00002 0.00012 0.00003 0.00015 2.84371 R4 3.92626 0.00004 0.00010 -0.00001 0.00009 3.92636 R5 2.80069 0.00000 -0.00005 -0.00001 -0.00006 2.80063 R6 2.82098 -0.00003 -0.00010 -0.00008 -0.00018 2.82080 R7 2.81669 0.00000 -0.00007 -0.00001 -0.00008 2.81661 R8 4.21872 0.00002 0.00035 0.00037 0.00072 4.21943 R9 2.50481 -0.00001 -0.00008 -0.00003 -0.00011 2.50469 R10 3.42283 -0.00002 -0.00008 -0.00001 -0.00009 3.42274 R11 2.52655 0.00000 0.00001 -0.00001 0.00000 2.52656 R12 3.39521 0.00003 -0.00004 0.00005 0.00000 3.39522 R13 2.67270 0.00003 0.00000 0.00007 0.00007 2.67278 R14 2.66054 -0.00001 -0.00004 -0.00001 -0.00005 2.66049 R15 2.62289 -0.00001 -0.00001 -0.00002 -0.00003 2.62286 R16 2.84255 0.00000 0.00001 0.00000 0.00001 2.84256 R17 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R18 2.64668 0.00000 0.00002 0.00001 0.00003 2.64670 R19 2.62458 -0.00001 0.00000 -0.00001 -0.00001 2.62457 R20 2.85183 0.00000 0.00000 0.00000 0.00000 2.85182 R21 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R22 2.64379 0.00001 0.00001 0.00001 0.00002 2.64382 R23 2.85703 0.00001 0.00003 0.00001 0.00003 2.85706 R24 2.06806 0.00000 0.00006 -0.00002 0.00004 2.06809 R25 2.07363 -0.00001 0.00001 -0.00002 -0.00001 2.07362 R26 2.06819 0.00000 -0.00001 0.00001 -0.00001 2.06818 R27 2.89103 0.00000 -0.00001 0.00001 0.00001 2.89104 R28 2.89580 -0.00001 -0.00004 -0.00001 -0.00004 2.89576 R29 2.06385 0.00000 -0.00001 0.00001 0.00000 2.06385 R30 2.08269 0.00001 0.00002 0.00001 0.00003 2.08272 R31 2.90500 0.00000 0.00003 0.00005 0.00007 2.90507 R32 2.07143 0.00000 0.00001 0.00000 0.00001 2.07144 R33 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R34 2.07279 0.00000 0.00000 -0.00001 -0.00001 2.07278 R35 2.07557 0.00000 -0.00001 -0.00001 -0.00002 2.07555 R36 2.06698 -0.00001 -0.00001 0.00000 -0.00001 2.06697 R37 2.05672 0.00001 0.00003 0.00000 0.00004 2.05675 R38 2.06011 0.00000 -0.00001 -0.00001 -0.00002 2.06009 R39 2.90967 -0.00001 -0.00003 0.00000 -0.00002 2.90965 R40 2.06449 0.00000 -0.00001 0.00000 -0.00001 2.06448 R41 2.06492 0.00000 -0.00001 0.00001 0.00000 2.06493 R42 2.90890 0.00000 -0.00001 0.00001 0.00001 2.90890 R43 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R44 2.06746 0.00000 0.00000 -0.00001 0.00000 2.06746 R45 2.06521 0.00000 0.00000 0.00000 -0.00001 2.06520 R46 2.05839 0.00000 0.00002 -0.00003 -0.00001 2.05838 R47 2.90572 0.00001 0.00007 -0.00001 0.00006 2.90579 R48 2.06623 0.00000 -0.00002 0.00000 -0.00003 2.06620 R49 2.06107 -0.00001 -0.00001 -0.00001 -0.00002 2.06104 R50 2.89319 0.00001 -0.00002 0.00000 -0.00003 2.89317 R51 2.05842 0.00000 0.00000 0.00004 0.00004 2.05846 R52 2.07631 0.00001 0.00004 0.00001 0.00004 2.07636 R53 2.07828 0.00000 0.00001 0.00001 0.00002 2.07830 R54 2.07103 0.00000 0.00000 0.00000 0.00001 2.07104 R55 2.83785 0.00001 0.00001 -0.00002 -0.00001 2.83784 R56 2.63462 0.00001 0.00004 0.00001 0.00005 2.63467 R57 2.64901 -0.00001 -0.00004 -0.00005 -0.00008 2.64893 R58 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R59 2.63392 0.00000 -0.00001 0.00000 -0.00002 2.63390 R60 2.64450 0.00001 0.00002 0.00001 0.00003 2.64454 R61 2.85238 0.00000 0.00000 0.00000 0.00001 2.85239 R62 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R63 2.63332 -0.00001 -0.00002 0.00000 -0.00003 2.63329 R64 2.66021 0.00001 0.00000 0.00001 0.00001 2.66022 R65 2.84285 0.00000 0.00000 0.00000 0.00000 2.84285 R66 2.06885 0.00000 0.00000 0.00000 -0.00001 2.06884 R67 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R68 2.07326 0.00000 0.00000 0.00000 0.00000 2.07326 R69 2.07017 0.00000 0.00000 0.00000 0.00000 2.07017 R70 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R71 2.07118 0.00000 0.00001 -0.00001 0.00000 2.07118 R72 2.61171 -0.00003 -0.00009 -0.00008 -0.00017 2.61154 R73 3.31699 -0.00004 -0.00011 -0.00013 -0.00024 3.31675 R74 2.89655 0.00004 0.00012 0.00003 0.00015 2.89670 R75 2.89043 0.00001 0.00005 -0.00001 0.00004 2.89046 R76 2.08867 -0.00001 -0.00006 0.00002 -0.00004 2.08863 R77 2.28488 0.00001 0.00005 0.00000 0.00006 2.28494 R78 2.52883 -0.00003 -0.00005 -0.00006 -0.00011 2.52872 R79 2.68722 0.00002 -0.00001 0.00002 0.00001 2.68722 R80 2.88248 0.00000 -0.00008 0.00001 -0.00007 2.88241 R81 2.88678 0.00004 0.00012 0.00005 0.00017 2.88695 R82 2.07070 -0.00001 -0.00004 0.00000 -0.00004 2.07066 R83 2.27811 0.00002 0.00003 0.00000 0.00003 2.27815 R84 2.51273 0.00003 0.00004 0.00001 0.00005 2.51277 R85 2.74408 -0.00001 0.00002 -0.00002 0.00000 2.74408 R86 2.06682 0.00000 -0.00002 0.00001 -0.00001 2.06681 R87 2.86787 -0.00001 -0.00001 -0.00003 -0.00004 2.86783 R88 2.87371 0.00000 -0.00001 0.00002 0.00001 2.87372 R89 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R90 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R91 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 R92 2.06923 0.00000 0.00000 0.00000 0.00000 2.06923 R93 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R94 2.06855 0.00000 0.00001 0.00000 0.00001 2.06856 R95 2.06548 -0.00002 -0.00002 -0.00002 -0.00004 2.06544 R96 2.06743 -0.00001 -0.00004 0.00000 -0.00004 2.06739 R97 2.06800 0.00000 0.00000 -0.00001 -0.00001 2.06799 R98 2.06384 -0.00001 -0.00001 0.00000 0.00000 2.06384 R99 2.06158 0.00001 0.00003 0.00000 0.00003 2.06161 R100 2.06437 0.00000 -0.00005 0.00000 -0.00004 2.06432 A1 1.90770 0.00000 -0.00005 0.00001 -0.00004 1.90767 A2 1.85294 0.00000 -0.00006 -0.00003 -0.00010 1.85284 A3 1.97126 -0.00001 -0.00003 -0.00004 -0.00007 1.97119 A4 1.89362 -0.00001 0.00001 -0.00005 -0.00004 1.89358 A5 1.88743 0.00001 0.00008 0.00000 0.00009 1.88752 A6 1.94940 0.00000 0.00004 0.00010 0.00015 1.94954 A7 1.82547 0.00000 0.00001 0.00008 0.00009 1.82556 A8 1.99394 0.00001 -0.00001 0.00000 -0.00001 1.99393 A9 1.84359 0.00000 -0.00005 -0.00002 -0.00008 1.84351 A10 1.86068 -0.00001 0.00000 0.00002 0.00001 1.86070 A11 2.01526 0.00000 0.00009 -0.00012 -0.00003 2.01523 A12 1.92685 0.00000 -0.00002 0.00003 0.00001 1.92686 A13 2.24455 0.00004 0.00012 0.00037 0.00050 2.24504 A14 2.13324 0.00004 0.00007 0.00020 0.00027 2.13351 A15 2.06585 0.00001 -0.00005 0.00004 -0.00001 2.06584 A16 2.14050 0.00000 0.00004 -0.00001 0.00003 2.14054 A17 2.07680 -0.00001 0.00001 -0.00003 -0.00002 2.07678 A18 2.08488 0.00000 0.00002 0.00001 0.00003 2.08491 A19 2.07083 0.00000 -0.00007 0.00001 -0.00006 2.07077 A20 2.12668 -0.00001 0.00005 -0.00002 0.00003 2.12672 A21 2.07007 0.00000 0.00001 0.00001 0.00002 2.07009 A22 2.13525 0.00000 -0.00002 0.00000 -0.00003 2.13522 A23 2.07784 0.00000 0.00002 -0.00001 0.00001 2.07785 A24 2.05065 0.00000 0.00000 0.00000 0.00000 2.05065 A25 2.10775 0.00000 0.00000 -0.00001 -0.00001 2.10774 A26 2.12479 0.00000 -0.00001 0.00001 0.00001 2.12479 A27 2.08196 0.00000 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0.00006 0.00014 1.05549 D198 -0.09749 0.00000 0.00007 -0.00001 0.00006 -0.09743 D199 3.03455 0.00000 0.00004 0.00007 0.00012 3.03466 D200 3.13094 0.00000 0.00002 0.00000 0.00002 3.13095 D201 -0.02022 0.00000 -0.00001 0.00008 0.00007 -0.02014 D202 0.16993 0.00001 -0.00008 -0.00014 -0.00021 0.16971 D203 -3.01264 0.00000 -0.00005 -0.00006 -0.00011 -3.01275 D204 -3.05474 0.00000 -0.00003 -0.00014 -0.00017 -3.05491 D205 0.04588 0.00000 0.00000 -0.00007 -0.00007 0.04581 D206 -0.01329 0.00000 0.00002 -0.00005 -0.00003 -0.01332 D207 -3.12245 0.00000 -0.00002 -0.00007 -0.00010 -3.12254 D208 3.11869 0.00000 -0.00001 0.00004 0.00003 3.11872 D209 0.00953 0.00000 -0.00005 0.00001 -0.00004 0.00949 D210 -3.13364 0.00000 -0.00002 -0.00004 -0.00006 -3.13370 D211 0.02201 0.00000 -0.00001 0.00000 -0.00001 0.02200 D212 -0.02437 0.00000 0.00002 -0.00002 0.00000 -0.02437 D213 3.13128 0.00000 0.00003 0.00003 0.00005 3.13134 D214 -0.47164 0.00000 0.00010 0.00029 0.00040 -0.47125 D215 -2.57581 0.00000 0.00010 0.00029 0.00039 -2.57542 D216 1.62089 0.00000 0.00011 0.00030 0.00041 1.62131 D217 2.70338 0.00000 0.00006 0.00027 0.00033 2.70371 D218 0.59921 0.00000 0.00006 0.00026 0.00032 0.59954 D219 -1.48727 0.00000 0.00007 0.00028 0.00035 -1.48692 D220 0.00307 0.00000 0.00000 0.00001 0.00001 0.00308 D221 3.11045 0.00000 0.00001 -0.00003 -0.00001 3.11044 D222 -3.12452 0.00000 0.00001 0.00005 0.00006 -3.12446 D223 -0.01714 0.00000 0.00002 0.00002 0.00004 -0.01710 D224 3.06304 0.00000 0.00004 0.00010 0.00013 3.06317 D225 -0.03707 0.00000 0.00001 0.00002 0.00003 -0.03704 D226 -0.04527 0.00000 0.00002 0.00013 0.00016 -0.04511 D227 3.13780 0.00000 -0.00001 0.00006 0.00005 3.13786 D228 2.20466 0.00000 -0.00010 -0.00037 -0.00046 2.20419 D229 0.09579 0.00000 -0.00009 -0.00035 -0.00044 0.09535 D230 -2.01039 0.00000 -0.00010 -0.00038 -0.00048 -2.01087 D231 -0.97157 0.00000 -0.00008 -0.00040 -0.00049 -0.97206 D232 -3.08044 0.00000 -0.00007 -0.00039 -0.00046 -3.08090 D233 1.09657 0.00000 -0.00008 -0.00042 -0.00050 1.09606 D234 -1.23068 0.00002 -0.00052 -0.00039 -0.00090 -1.23158 D235 0.98974 0.00002 -0.00039 -0.00046 -0.00086 0.98888 D236 3.06544 0.00002 -0.00033 -0.00041 -0.00074 3.06470 D237 2.00836 0.00002 0.00000 0.00038 0.00038 2.00874 D238 -2.93462 0.00002 -0.00008 0.00037 0.00029 -2.93432 D239 0.39924 0.00003 -0.00009 0.00018 0.00010 0.39934 D240 -1.41888 0.00001 -0.00012 0.00009 -0.00002 -1.41890 D241 2.81666 0.00000 0.00060 0.00051 0.00111 2.81777 D242 -0.41554 0.00003 0.00090 0.00084 0.00175 -0.41380 D243 0.57205 -0.00001 0.00037 0.00055 0.00091 0.57297 D244 -2.66015 0.00002 0.00067 0.00089 0.00155 -2.65860 D245 -1.43194 -0.00001 0.00042 0.00061 0.00103 -1.43091 D246 1.61904 0.00003 0.00072 0.00095 0.00167 1.62071 D247 3.04982 -0.00001 0.00040 0.00018 0.00058 3.05040 D248 -1.12402 0.00000 0.00036 0.00021 0.00057 -1.12345 D249 0.95492 -0.00001 0.00033 0.00019 0.00052 0.95544 D250 -0.97285 0.00001 0.00043 0.00013 0.00056 -0.97229 D251 1.13650 0.00001 0.00040 0.00016 0.00056 1.13705 D252 -3.06776 0.00001 0.00036 0.00014 0.00050 -3.06725 D253 0.97628 0.00000 0.00036 0.00006 0.00042 0.97670 D254 3.08563 0.00000 0.00032 0.00009 0.00041 3.08604 D255 -1.11862 -0.00001 0.00029 0.00007 0.00036 -1.11826 D256 -3.09774 -0.00001 0.00001 -0.00029 -0.00028 -3.09802 D257 -0.04567 0.00003 0.00030 0.00004 0.00034 -0.04533 D258 2.75020 0.00001 -0.00044 -0.00060 -0.00104 2.74916 D259 -1.38627 0.00000 -0.00051 -0.00052 -0.00103 -1.38730 D260 0.72820 0.00001 -0.00061 -0.00056 -0.00117 0.72703 D261 0.06796 0.00002 0.00005 0.00004 0.00009 0.06805 D262 -3.07671 0.00000 -0.00016 -0.00009 -0.00026 -3.07697 D263 -2.06886 -0.00001 0.00013 -0.00007 0.00006 -2.06880 D264 1.06965 -0.00002 -0.00008 -0.00020 -0.00028 1.06937 D265 2.10827 0.00001 0.00016 0.00004 0.00020 2.10848 D266 -1.03640 0.00000 -0.00005 -0.00009 -0.00014 -1.03654 D267 -0.96813 -0.00001 -0.00007 0.00010 0.00003 -0.96810 D268 1.11626 0.00001 -0.00005 0.00015 0.00010 1.11636 D269 -3.08187 0.00000 -0.00012 0.00011 -0.00001 -3.08188 D270 1.11544 0.00000 -0.00007 0.00024 0.00017 1.11561 D271 -3.08336 0.00001 -0.00005 0.00029 0.00024 -3.08312 D272 -0.99830 0.00000 -0.00012 0.00025 0.00013 -0.99817 D273 -3.08001 -0.00001 -0.00001 0.00011 0.00010 -3.07991 D274 -0.99563 0.00000 0.00001 0.00016 0.00017 -0.99546 D275 1.08943 -0.00001 -0.00006 0.00012 0.00006 1.08949 D276 -3.13055 0.00000 -0.00009 -0.00016 -0.00025 -3.13080 D277 0.00800 -0.00001 -0.00030 -0.00029 -0.00059 0.00741 D278 0.62319 0.00000 0.00017 -0.00006 0.00011 0.62330 D279 2.68296 0.00000 0.00020 -0.00013 0.00007 2.68304 D280 -1.46156 0.00000 0.00019 -0.00015 0.00005 -1.46151 D281 -3.11404 0.00000 0.00001 -0.00008 -0.00007 -3.11411 D282 -1.02447 0.00000 0.00000 -0.00009 -0.00010 -1.02457 D283 1.08196 0.00000 0.00000 -0.00006 -0.00007 1.08189 D284 -1.09100 0.00000 0.00005 -0.00012 -0.00007 -1.09107 D285 0.99857 0.00000 0.00004 -0.00014 -0.00010 0.99847 D286 3.10501 0.00000 0.00004 -0.00011 -0.00007 3.10494 D287 1.07633 0.00000 0.00006 -0.00006 -0.00001 1.07632 D288 -3.11729 0.00000 0.00004 -0.00008 -0.00004 -3.11733 D289 -1.01086 0.00000 0.00004 -0.00005 -0.00001 -1.01086 D290 -1.04985 0.00000 -0.00015 -0.00003 -0.00019 -1.05004 D291 1.06259 0.00000 -0.00015 -0.00005 -0.00021 1.06238 D292 -3.13407 0.00000 -0.00017 -0.00007 -0.00024 -3.13431 D293 -3.10457 0.00000 -0.00015 -0.00009 -0.00024 -3.10481 D294 -0.99213 0.00000 -0.00015 -0.00011 -0.00026 -0.99239 D295 1.09439 0.00000 -0.00016 -0.00013 -0.00029 1.09411 D296 1.00788 0.00000 -0.00016 -0.00010 -0.00026 1.00762 D297 3.12032 0.00000 -0.00016 -0.00012 -0.00028 3.12004 D298 -1.07634 0.00000 -0.00017 -0.00014 -0.00031 -1.07665 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009247 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-2.569528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 13:48:53 2015, MaxMem= 5426380800 cpu: 7.7 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.36D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.606592 -0.484873 -1.036658 2 7 0 -1.494170 -2.668521 0.492521 3 8 0 -0.151592 1.071581 1.126116 4 8 0 -2.521795 -0.212265 1.503480 5 6 0 -0.439297 2.128944 0.380487 6 6 0 -0.186740 3.414958 0.912306 7 6 0 -0.452046 4.537166 0.139855 8 1 0 -0.258988 5.520969 0.565691 9 6 0 -0.965761 4.447594 -1.160025 10 6 0 -1.215679 3.177999 -1.664605 11 1 0 -1.624720 3.074688 -2.669250 12 6 0 -0.974372 2.020208 -0.917193 13 6 0 0.313049 3.524959 2.326794 14 1 0 1.180779 2.881514 2.502025 15 1 0 -0.457751 3.195577 3.034942 16 6 0 -1.078213 -1.713339 -1.746391 17 6 0 -0.917156 -2.939257 -0.845450 18 1 0 0.580887 4.557680 2.570805 19 6 0 -1.229355 5.691212 -1.973276 20 1 0 -1.871928 6.393735 -1.430023 21 1 0 -1.722999 5.451049 -2.920312 22 1 0 -0.298345 6.221177 -2.208819 23 6 0 -1.383867 0.697709 -1.524750 24 1 0 -1.272218 0.755664 -2.615855 25 1 0 -2.439921 0.497173 -1.322454 26 6 0 0.835140 -0.302829 -1.427518 27 1 0 1.474111 -0.629084 -0.609069 28 1 0 1.008168 0.764311 -1.567892 29 6 0 1.075791 -1.111372 -2.715574 30 1 0 1.863460 -1.849615 -2.548019 31 1 0 1.404548 -0.465224 -3.533149 32 6 0 -0.268379 -1.785173 -3.045300 33 1 0 -0.151019 -2.817150 -3.387952 34 1 0 -0.791712 -1.242001 -3.837785 35 1 0 -2.144089 -1.585009 -1.946918 36 1 0 -1.468675 -3.769022 -1.316626 37 6 0 0.515927 -3.405443 -0.541755 38 1 0 0.899307 -4.035268 -1.348403 39 1 0 1.197558 -2.563029 -0.431407 40 6 0 0.417019 -4.139728 0.805646 41 1 0 0.490996 -5.223591 0.682099 42 1 0 1.213338 -3.815382 1.476622 43 6 0 -0.957563 -3.757543 1.360994 44 1 0 -0.928272 -3.406094 2.391614 45 1 0 -1.644865 -4.612242 1.294797 46 6 0 -2.980034 -2.770585 0.550304 47 1 0 -3.286400 -3.688264 0.027295 48 1 0 -3.214369 -2.906615 1.612229 49 6 0 -3.777535 -1.597988 0.056171 50 6 0 -4.783216 -1.736604 -0.899451 51 1 0 -4.938770 -2.706843 -1.369593 52 6 0 -5.595317 -0.659952 -1.251573 53 6 0 -5.379235 0.561043 -0.602822 54 1 0 -6.009241 1.411432 -0.859809 55 6 0 -4.378222 0.740925 0.349751 56 6 0 -3.552430 -0.355026 0.663856 57 6 0 -6.700715 -0.812957 -2.267956 58 1 0 -6.482210 -1.617557 -2.977481 59 1 0 -6.846648 0.110374 -2.838147 60 1 0 -7.656499 -1.051089 -1.784790 61 6 0 -4.131186 2.069334 1.011136 62 1 0 -4.148435 1.972092 2.102163 63 1 0 -4.887496 2.801966 0.714036 64 1 0 -3.143751 2.463569 0.745020 65 8 0 0.307309 -1.367548 2.116907 66 6 0 1.086596 -0.818282 3.117336 67 6 0 2.238570 0.061042 2.617903 68 8 0 2.817014 0.869657 3.306062 69 8 0 2.616872 -0.232013 1.368250 70 6 0 3.717175 0.495791 0.837433 71 6 0 4.294663 -0.359913 -0.285439 72 8 0 3.840830 -1.405881 -0.677003 73 8 0 5.382385 0.224779 -0.778495 74 6 0 6.084099 -0.421655 -1.873176 75 1 0 5.330629 -0.893716 -2.510071 76 6 0 6.793610 0.689593 -2.624710 77 1 0 7.323300 0.270435 -3.485672 78 1 0 6.077281 1.433023 -2.985929 79 1 0 7.522573 1.188592 -1.978030 80 6 0 7.029900 -1.473269 -1.314501 81 1 0 7.763523 -1.010316 -0.646318 82 1 0 6.480414 -2.241329 -0.763566 83 1 0 7.566463 -1.957946 -2.136338 84 13 0 -0.834597 -0.602902 1.025158 85 6 0 0.265963 -0.066468 4.166579 86 1 0 0.894408 0.278016 4.991807 87 1 0 -0.224043 0.797960 3.708832 88 1 0 -0.499926 -0.742108 4.559637 89 6 0 3.294707 1.883123 0.357098 90 1 0 2.481317 1.815104 -0.368529 91 1 0 2.946318 2.470035 1.208183 92 1 0 4.146056 2.393195 -0.099361 93 1 0 1.610609 -1.647222 3.627103 94 1 0 4.488797 0.596085 1.608925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032341 0.0601257 0.0527109 Leave Link 202 at Sun May 3 13:48:54 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.4256539427 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151742228 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.3104797199 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5214 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.15D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 400 GePol: Fraction of low-weight points (<1% of avg) = 7.67% GePol: Cavity surface area = 668.302 Ang**2 GePol: Cavity volume = 858.753 Ang**3 Leave Link 301 at Sun May 3 13:48:54 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 779 783 NAtAll= 94 94. Leave Link 302 at Sun May 3 13:48:56 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 13:48:57 2015, MaxMem= 5426380800 cpu: 2.5 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 13:49:00 2015, MaxMem= 5426380800 cpu: 38.2 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62733747450 DIIS: error= 6.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62733747450 IErMin= 1 ErrMin= 6.92D-05 ErrMax= 6.92D-05 EMaxC= 1.00D-01 BMatC= 8.11D-06 BMatP= 8.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=6.31D-04 OVMax= 3.91D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.76D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735074140 Delta-E= -0.000013266894 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62735074140 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 8.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D+00 0.118D+01 Coeff: -0.178D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.90D-04 DE=-1.33D-05 OVMax= 1.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735155997 Delta-E= -0.000000818571 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62735155997 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 3.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-01 0.437D+00 0.643D+00 Coeff: -0.806D-01 0.437D+00 0.643D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=3.81D-05 DE=-8.19D-07 OVMax= 7.40D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.82D-07 CP: 1.00D+00 1.21D+00 9.98D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735162097 Delta-E= -0.000000061003 Rises=F Damp=F DIIS: error= 6.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62735162097 IErMin= 4 ErrMin= 6.14D-06 ErrMax= 6.14D-06 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 8.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-02-0.925D-01 0.333D+00 0.752D+00 Coeff: 0.655D-02-0.925D-01 0.333D+00 0.752D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=2.43D-05 DE=-6.10D-08 OVMax= 2.68D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.22D+00 1.13D+00 9.64D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735164316 Delta-E= -0.000000022192 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62735164316 IErMin= 5 ErrMin= 8.15D-07 ErrMax= 8.15D-07 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-02-0.639D-01 0.848D-01 0.276D+00 0.696D+00 Coeff: 0.746D-02-0.639D-01 0.848D-01 0.276D+00 0.696D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.58D-08 MaxDP=1.28D-05 DE=-2.22D-08 OVMax= 6.91D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.91D-08 CP: 1.00D+00 1.22D+00 1.16D+00 9.85D-01 9.81D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735164449 Delta-E= -0.000000001328 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62735164449 IErMin= 6 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-02-0.144D-01-0.224D-01-0.104D-01 0.332D+00 0.713D+00 Coeff: 0.243D-02-0.144D-01-0.224D-01-0.104D-01 0.332D+00 0.713D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=2.81D-06 DE=-1.33D-09 OVMax= 3.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 1.22D+00 1.17D+00 1.01D+00 1.10D+00 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735164469 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62735164469 IErMin= 7 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-03 0.391D-02-0.175D-01-0.379D-01 0.116D-01 0.222D+00 Coeff-Com: 0.818D+00 Coeff: -0.189D-03 0.391D-02-0.175D-01-0.379D-01 0.116D-01 0.222D+00 Coeff: 0.818D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.06D-06 DE=-1.96D-10 OVMax= 1.42D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.82D-09 CP: 1.00D+00 1.22D+00 1.17D+00 1.02D+00 1.14D+00 CP: 1.14D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735164467 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 3.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2241.62735164469 IErMin= 8 ErrMin= 3.97D-08 ErrMax= 3.97D-08 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-03 0.329D-02-0.416D-02-0.133D-01-0.338D-01 0.466D-02 Coeff-Com: 0.324D+00 0.720D+00 Coeff: -0.353D-03 0.329D-02-0.416D-02-0.133D-01-0.338D-01 0.466D-02 Coeff: 0.324D+00 0.720D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=4.99D-07 DE= 1.27D-11 OVMax= 3.57D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735164 A.U. after 8 cycles Convg = 0.4925D-08 -V/T = 2.0049 KE= 2.230698319445D+03 PE=-1.875655233316D+04 EE= 7.526916182350D+03 Leave Link 502 at Sun May 3 13:55:20 2015, MaxMem= 5426380800 cpu: 4510.3 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 13:55:39 2015, MaxMem= 5426380800 cpu: 220.6 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 13:55:39 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 13:59:01 2015, MaxMem= 5426380800 cpu: 2423.4 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.67947828D-01-1.94170435D+00-3.47094232D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000819 0.000020646 0.000021207 2 7 0.000012824 0.000004200 0.000013671 3 8 0.000053221 -0.000008012 -0.000003655 4 8 0.000025552 -0.000009450 0.000023443 5 6 -0.000014904 -0.000004279 0.000007859 6 6 -0.000006735 0.000008126 -0.000003617 7 6 -0.000005409 -0.000009821 -0.000004243 8 1 0.000002962 -0.000001509 -0.000005163 9 6 0.000003556 -0.000002776 0.000003408 10 6 -0.000002706 0.000006290 -0.000009300 11 1 -0.000001497 -0.000000215 -0.000003642 12 6 0.000002969 0.000003639 0.000009172 13 6 0.000004706 -0.000001042 -0.000008646 14 1 0.000007235 0.000001741 0.000001129 15 1 -0.000003561 -0.000000669 -0.000001043 16 6 -0.000006450 -0.000002864 -0.000007660 17 6 0.000002298 -0.000003515 0.000006114 18 1 -0.000002954 -0.000004389 -0.000002914 19 6 -0.000001966 0.000000277 -0.000006862 20 1 0.000005118 -0.000000342 -0.000003957 21 1 0.000000156 -0.000000863 -0.000005115 22 1 0.000001986 -0.000000101 -0.000011015 23 6 -0.000006774 -0.000014366 -0.000015559 24 1 0.000004759 0.000003640 -0.000003853 25 1 -0.000002136 -0.000000338 -0.000000244 26 6 0.000001297 -0.000003410 -0.000009339 27 1 0.000007896 0.000009031 0.000012742 28 1 0.000002506 0.000005707 -0.000003814 29 6 0.000003192 0.000001369 -0.000001745 30 1 -0.000005458 0.000003641 0.000001208 31 1 -0.000000225 0.000004410 0.000001582 32 6 0.000004101 0.000010305 0.000003309 33 1 -0.000002545 0.000002686 0.000000889 34 1 -0.000002068 0.000001566 -0.000001054 35 1 0.000000936 0.000002112 0.000001930 36 1 -0.000002274 0.000002240 0.000005587 37 6 0.000001746 0.000001057 0.000001945 38 1 -0.000001780 0.000000562 0.000004608 39 1 0.000000451 0.000006968 0.000002028 40 6 -0.000000107 0.000006616 0.000000575 41 1 -0.000001674 0.000001763 0.000007386 42 1 -0.000002417 -0.000004073 0.000002609 43 6 0.000009117 -0.000004257 -0.000006862 44 1 0.000000070 -0.000004288 0.000008790 45 1 -0.000003209 -0.000000618 0.000002413 46 6 -0.000003803 -0.000007318 0.000006873 47 1 -0.000002944 -0.000003843 0.000003591 48 1 -0.000002157 -0.000000400 0.000003498 49 6 0.000011975 -0.000001727 0.000010131 50 6 -0.000001175 0.000002789 -0.000002623 51 1 -0.000001336 0.000000631 0.000001608 52 6 -0.000004204 -0.000008370 0.000000614 53 6 0.000001221 -0.000003193 -0.000001555 54 1 0.000000225 -0.000001801 -0.000001587 55 6 0.000006582 0.000005318 -0.000003855 56 6 -0.000008054 -0.000007019 -0.000022757 57 6 0.000000965 0.000000638 -0.000001891 58 1 0.000000577 0.000000420 -0.000000190 59 1 -0.000000503 0.000000188 -0.000000188 60 1 0.000000493 0.000000400 -0.000000629 61 6 -0.000001594 -0.000000821 0.000002622 62 1 0.000000973 -0.000005114 -0.000002318 63 1 0.000001054 -0.000003672 -0.000002153 64 1 0.000001459 -0.000001168 -0.000004156 65 8 0.000044884 0.000020635 -0.000036509 66 6 -0.000010403 -0.000016617 0.000028940 67 6 -0.000017171 -0.000011590 -0.000036070 68 8 0.000004804 0.000003337 0.000035408 69 8 -0.000010535 -0.000006640 0.000004688 70 6 0.000003182 0.000014686 -0.000021116 71 6 0.000002408 0.000022832 0.000026114 72 8 0.000001240 -0.000006585 -0.000012991 73 8 -0.000012295 -0.000010480 -0.000002416 74 6 -0.000000756 0.000000584 -0.000008952 75 1 0.000000686 0.000004912 -0.000000635 76 6 0.000002672 0.000010540 0.000001218 77 1 -0.000003240 0.000005764 0.000000623 78 1 -0.000001044 0.000003368 0.000000051 79 1 -0.000000242 0.000002930 -0.000001319 80 6 0.000001081 0.000008573 0.000006053 81 1 -0.000000086 0.000003645 -0.000000110 82 1 -0.000000020 0.000002221 0.000000499 83 1 0.000000718 0.000005065 -0.000001090 84 13 -0.000082449 -0.000018938 0.000004716 85 6 0.000002526 0.000000373 -0.000008896 86 1 0.000006742 -0.000006223 0.000008859 87 1 0.000002944 -0.000006048 0.000000483 88 1 0.000001725 -0.000004494 0.000004215 89 6 0.000017898 -0.000007222 -0.000008600 90 1 -0.000005990 0.000000291 0.000001780 91 1 -0.000004528 0.000001153 -0.000000035 92 1 -0.000011847 -0.000004087 0.000002524 93 1 -0.000010367 -0.000005430 -0.000000945 94 1 -0.000003278 0.000000111 0.000004178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082449 RMS 0.000010218 Leave Link 716 at Sun May 3 13:59:01 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060339 RMS 0.000006368 Search for a local minimum. Step number 26 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63683D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.10D-07 DEPred=-2.57D-07 R= 4.30D-01 Trust test= 4.30D-01 RLast= 8.46D-03 DXMaxT set to 6.46D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 0 1 1 1 1 ITU= -1 1 0 -1 0 0 Eigenvalues --- 0.00114 0.00256 0.00304 0.00359 0.00451 Eigenvalues --- 0.00467 0.00507 0.00522 0.00537 0.00593 Eigenvalues --- 0.00645 0.00698 0.00736 0.00862 0.00976 Eigenvalues --- 0.01030 0.01122 0.01299 0.01481 0.01489 Eigenvalues --- 0.01533 0.01540 0.01555 0.01597 0.01620 Eigenvalues --- 0.01671 0.01855 0.02038 0.02109 0.02129 Eigenvalues --- 0.02137 0.02145 0.02160 0.02168 0.02180 Eigenvalues --- 0.02199 0.02253 0.02326 0.02410 0.02461 Eigenvalues --- 0.02597 0.03029 0.03246 0.03359 0.03561 Eigenvalues --- 0.03774 0.04014 0.04108 0.04120 0.04183 Eigenvalues --- 0.04268 0.04310 0.04368 0.04531 0.04775 Eigenvalues --- 0.04819 0.04864 0.04915 0.05032 0.05068 Eigenvalues --- 0.05111 0.05125 0.05186 0.05286 0.05495 Eigenvalues --- 0.05508 0.05546 0.05590 0.05596 0.05655 Eigenvalues --- 0.05668 0.05687 0.05693 0.05723 0.05794 Eigenvalues --- 0.05825 0.05829 0.05869 0.05909 0.05988 Eigenvalues --- 0.06057 0.06252 0.06435 0.06727 0.06964 Eigenvalues --- 0.07036 0.07059 0.07077 0.07079 0.07084 Eigenvalues --- 0.07113 0.07123 0.07148 0.07171 0.07199 Eigenvalues --- 0.07265 0.07294 0.07469 0.07504 0.07594 Eigenvalues --- 0.07745 0.07811 0.08277 0.08509 0.08672 Eigenvalues --- 0.09026 0.09311 0.09575 0.09694 0.10023 Eigenvalues --- 0.10274 0.10590 0.11025 0.11340 0.11503 Eigenvalues --- 0.11763 0.12582 0.13741 0.15028 0.15190 Eigenvalues --- 0.15824 0.15913 0.15958 0.15987 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16012 0.16012 0.16037 0.16055 0.16096 Eigenvalues --- 0.16108 0.16144 0.16368 0.16940 0.17094 Eigenvalues --- 0.17331 0.18895 0.19032 0.19359 0.20356 Eigenvalues --- 0.20585 0.20744 0.21623 0.23196 0.23475 Eigenvalues --- 0.23487 0.23504 0.23562 0.23906 0.24459 Eigenvalues --- 0.24742 0.24940 0.24948 0.24988 0.24993 Eigenvalues --- 0.25016 0.25041 0.25135 0.25843 0.26001 Eigenvalues --- 0.26225 0.26419 0.27100 0.27237 0.27482 Eigenvalues --- 0.28214 0.28494 0.28900 0.29090 0.29428 Eigenvalues --- 0.29757 0.30298 0.30348 0.30530 0.30559 Eigenvalues --- 0.30722 0.30809 0.31046 0.31419 0.31430 Eigenvalues --- 0.31494 0.31779 0.31940 0.32025 0.32027 Eigenvalues --- 0.32281 0.32520 0.33063 0.33466 0.33612 Eigenvalues --- 0.33691 0.33789 0.33809 0.34002 0.34024 Eigenvalues --- 0.34062 0.34104 0.34146 0.34155 0.34158 Eigenvalues --- 0.34208 0.34221 0.34237 0.34252 0.34253 Eigenvalues --- 0.34259 0.34277 0.34277 0.34297 0.34315 Eigenvalues --- 0.34324 0.34331 0.34374 0.34381 0.34400 Eigenvalues --- 0.34415 0.34416 0.34439 0.34471 0.34481 Eigenvalues --- 0.34494 0.34528 0.34572 0.34614 0.34625 Eigenvalues --- 0.34795 0.34852 0.34859 0.34887 0.34918 Eigenvalues --- 0.34922 0.34932 0.35171 0.35268 0.35504 Eigenvalues --- 0.36099 0.37540 0.37832 0.38729 0.39614 Eigenvalues --- 0.40312 0.42119 0.42404 0.42770 0.44081 Eigenvalues --- 0.44160 0.45009 0.45520 0.46362 0.46679 Eigenvalues --- 0.46747 0.47085 0.47677 0.54362 0.56268 Eigenvalues --- 0.58941 0.59371 0.64142 0.99492 1.02632 Eigenvalues --- 1.06393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.76206087D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22203 -0.04180 -0.23568 0.03956 0.01590 Iteration 1 RMS(Cart)= 0.00105409 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82530 0.00000 -0.00002 0.00000 -0.00002 2.82528 R2 2.82884 -0.00001 -0.00001 0.00000 -0.00001 2.82883 R3 2.84371 -0.00001 0.00006 -0.00003 0.00004 2.84375 R4 3.92636 0.00002 0.00009 -0.00002 0.00007 3.92643 R5 2.80063 0.00000 -0.00004 0.00000 -0.00004 2.80059 R6 2.82080 0.00000 -0.00006 -0.00002 -0.00008 2.82072 R7 2.81661 0.00000 -0.00004 -0.00002 -0.00006 2.81656 R8 4.21943 0.00001 0.00019 0.00037 0.00057 4.22000 R9 2.50469 0.00001 -0.00004 0.00000 -0.00004 2.50465 R10 3.42274 -0.00001 -0.00004 -0.00004 -0.00008 3.42266 R11 2.52656 -0.00001 0.00000 -0.00002 -0.00001 2.52654 R12 3.39522 0.00002 0.00000 0.00001 0.00001 3.39523 R13 2.67278 0.00002 0.00002 0.00002 0.00004 2.67282 R14 2.66049 0.00000 -0.00002 -0.00001 -0.00003 2.66046 R15 2.62286 -0.00001 -0.00001 -0.00001 -0.00003 2.62283 R16 2.84256 0.00000 0.00001 -0.00001 0.00000 2.84256 R17 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R18 2.64670 0.00000 0.00001 0.00001 0.00002 2.64672 R19 2.62457 -0.00001 -0.00001 -0.00001 -0.00001 2.62455 R20 2.85182 0.00000 0.00000 0.00000 0.00000 2.85182 R21 2.05911 0.00000 0.00000 0.00000 -0.00001 2.05910 R22 2.64382 0.00000 0.00001 0.00001 0.00002 2.64383 R23 2.85706 0.00000 0.00001 -0.00002 -0.00001 2.85705 R24 2.06809 -0.00001 0.00001 0.00000 0.00001 2.06811 R25 2.07362 0.00000 0.00000 -0.00002 -0.00002 2.07361 R26 2.06818 0.00000 -0.00001 0.00000 0.00000 2.06818 R27 2.89104 0.00001 0.00000 0.00002 0.00002 2.89105 R28 2.89576 0.00000 -0.00001 0.00001 0.00000 2.89576 R29 2.06385 0.00000 0.00000 0.00000 0.00001 2.06385 R30 2.08272 0.00000 0.00001 0.00000 0.00001 2.08274 R31 2.90507 -0.00001 0.00003 0.00000 0.00003 2.90510 R32 2.07144 0.00000 0.00000 0.00000 0.00001 2.07144 R33 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R34 2.07278 0.00000 0.00000 -0.00001 -0.00001 2.07278 R35 2.07555 0.00000 -0.00001 -0.00001 -0.00001 2.07554 R36 2.06697 0.00000 0.00000 0.00000 0.00000 2.06697 R37 2.05675 -0.00002 0.00002 -0.00003 -0.00001 2.05674 R38 2.06009 0.00000 0.00000 0.00000 0.00000 2.06008 R39 2.90965 0.00000 -0.00001 -0.00001 -0.00001 2.90964 R40 2.06448 0.00000 -0.00001 0.00001 0.00000 2.06448 R41 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R42 2.90890 0.00000 0.00000 0.00002 0.00001 2.90892 R43 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R44 2.06746 0.00000 0.00000 -0.00001 -0.00001 2.06745 R45 2.06520 0.00000 0.00000 0.00001 0.00000 2.06521 R46 2.05838 0.00000 0.00001 0.00000 0.00001 2.05838 R47 2.90579 0.00000 0.00003 0.00002 0.00005 2.90584 R48 2.06620 0.00000 -0.00001 0.00000 -0.00001 2.06619 R49 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R50 2.89317 0.00000 -0.00001 -0.00001 -0.00002 2.89314 R51 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R52 2.07636 0.00000 0.00002 0.00000 0.00002 2.07638 R53 2.07830 0.00000 0.00001 0.00001 0.00001 2.07831 R54 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R55 2.83784 0.00000 0.00000 0.00001 0.00001 2.83784 R56 2.63467 0.00000 0.00002 -0.00001 0.00001 2.63469 R57 2.64893 0.00001 -0.00002 0.00001 -0.00001 2.64891 R58 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 R59 2.63390 0.00000 -0.00001 -0.00001 -0.00002 2.63388 R60 2.64454 0.00000 0.00001 0.00000 0.00001 2.64455 R61 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R62 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R63 2.63329 0.00000 -0.00001 -0.00001 -0.00002 2.63327 R64 2.66022 0.00001 0.00001 0.00001 0.00001 2.66024 R65 2.84285 0.00000 0.00000 0.00000 0.00000 2.84285 R66 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R67 2.06919 0.00000 0.00000 0.00000 0.00000 2.06919 R68 2.07326 0.00000 0.00000 0.00000 0.00000 2.07326 R69 2.07017 0.00000 0.00000 0.00000 0.00000 2.07018 R70 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R71 2.07118 0.00000 0.00000 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-3.08312 0.00000 0.00008 -0.00011 -0.00003 -3.08314 D272 -0.99817 0.00000 0.00003 -0.00013 -0.00011 -0.99828 D273 -3.07991 -0.00001 0.00000 -0.00019 -0.00019 -3.08011 D274 -0.99546 0.00000 0.00006 -0.00012 -0.00006 -0.99552 D275 1.08949 0.00000 0.00000 -0.00014 -0.00014 1.08935 D276 -3.13080 0.00000 -0.00002 -0.00010 -0.00011 -3.13091 D277 0.00741 0.00001 -0.00015 0.00006 -0.00009 0.00732 D278 0.62330 0.00000 0.00002 0.00001 0.00003 0.62333 D279 2.68304 0.00000 0.00001 0.00000 0.00001 2.68305 D280 -1.46151 0.00000 0.00001 0.00003 0.00004 -1.46147 D281 -3.11411 0.00000 -0.00003 -0.00008 -0.00010 -3.11421 D282 -1.02457 0.00000 -0.00004 -0.00007 -0.00011 -1.02468 D283 1.08189 0.00000 -0.00003 -0.00006 -0.00009 1.08180 D284 -1.09107 0.00000 -0.00002 -0.00009 -0.00011 -1.09118 D285 0.99847 0.00000 -0.00003 -0.00008 -0.00011 0.99836 D286 3.10494 0.00000 -0.00002 -0.00008 -0.00010 3.10484 D287 1.07632 0.00000 0.00000 -0.00009 -0.00010 1.07622 D288 -3.11733 0.00000 -0.00001 -0.00009 -0.00010 -3.11743 D289 -1.01086 0.00000 0.00000 -0.00008 -0.00009 -1.01095 D290 -1.05004 0.00000 -0.00008 -0.00003 -0.00012 -1.05016 D291 1.06238 0.00000 -0.00009 -0.00004 -0.00014 1.06224 D292 -3.13431 0.00000 -0.00010 -0.00004 -0.00014 -3.13445 D293 -3.10481 0.00000 -0.00010 0.00000 -0.00010 -3.10491 D294 -0.99239 0.00000 -0.00011 -0.00001 -0.00012 -0.99251 D295 1.09411 0.00000 -0.00012 -0.00001 -0.00012 1.09398 D296 1.00762 0.00000 -0.00010 0.00001 -0.00009 1.00753 D297 3.12004 0.00000 -0.00011 0.00000 -0.00011 3.11992 D298 -1.07665 0.00000 -0.00012 0.00000 -0.00012 -1.07677 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007780 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-1.127236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 13:59:02 2015, MaxMem= 5426380800 cpu: 7.7 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.12D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.606806 -0.484108 -1.036464 2 7 0 -1.494600 -2.668216 0.492245 3 8 0 -0.152192 1.072094 1.126687 4 8 0 -2.522310 -0.212106 1.503379 5 6 0 -0.438816 2.129553 0.380813 6 6 0 -0.185149 3.415471 0.912397 7 6 0 -0.449051 4.537742 0.139581 8 1 0 -0.255128 5.521459 0.565222 9 6 0 -0.962450 4.448358 -1.160447 10 6 0 -1.213460 3.178892 -1.664791 11 1 0 -1.622207 3.075729 -2.669568 12 6 0 -0.973553 2.021040 -0.917007 13 6 0 0.314443 3.525294 2.326970 14 1 0 1.181779 2.881362 2.502411 15 1 0 -0.456656 3.196376 3.034992 16 6 0 -1.078658 -1.712366 -1.746381 17 6 0 -0.917596 -2.938550 -0.845789 18 1 0 0.582856 4.557868 2.570964 19 6 0 -1.224541 5.692046 -1.974075 20 1 0 -1.867510 6.394866 -1.431669 21 1 0 -1.717121 5.452032 -2.921701 22 1 0 -0.293027 6.221621 -2.208480 23 6 0 -1.383832 0.698703 -1.524374 24 1 0 -1.272502 0.756581 -2.615510 25 1 0 -2.439898 0.498566 -1.321744 26 6 0 0.834958 -0.302283 -1.427381 27 1 0 1.473904 -0.629150 -0.609166 28 1 0 1.008236 0.764878 -1.567263 29 6 0 1.075211 -1.110300 -2.715834 30 1 0 1.862942 -1.848601 -2.548817 31 1 0 1.403730 -0.463827 -3.533251 32 6 0 -0.269058 -1.783975 -3.045447 33 1 0 -0.151786 -2.815891 -3.388311 34 1 0 -0.792493 -1.240635 -3.837746 35 1 0 -2.144561 -1.583886 -1.946685 36 1 0 -1.469109 -3.768161 -1.317261 37 6 0 0.515503 -3.404834 -0.542249 38 1 0 0.898705 -4.034668 -1.348975 39 1 0 1.197212 -2.562469 -0.431973 40 6 0 0.416739 -4.139178 0.805163 41 1 0 0.491068 -5.223015 0.681651 42 1 0 1.212912 -3.814546 1.476171 43 6 0 -0.957958 -3.757376 1.360453 44 1 0 -0.928831 -3.406278 2.391199 45 1 0 -1.645114 -4.612179 1.293927 46 6 0 -2.980427 -2.770387 0.550051 47 1 0 -3.286751 -3.688063 0.026999 48 1 0 -3.214717 -2.906519 1.611973 49 6 0 -3.778050 -1.597813 0.056047 50 6 0 -4.783837 -1.736431 -0.899473 51 1 0 -4.939422 -2.706664 -1.369614 52 6 0 -5.595974 -0.659784 -1.251496 53 6 0 -5.379804 0.561231 -0.602799 54 1 0 -6.009797 1.411633 -0.859776 55 6 0 -4.378709 0.741109 0.349673 56 6 0 -3.552935 -0.354873 0.663754 57 6 0 -6.701482 -0.812758 -2.267766 58 1 0 -6.483245 -1.617604 -2.977091 59 1 0 -6.847201 0.110463 -2.838194 60 1 0 -7.657303 -1.050486 -1.784472 61 6 0 -4.131511 2.069535 1.010966 62 1 0 -4.148900 1.972368 2.102000 63 1 0 -4.887667 2.802269 0.713731 64 1 0 -3.143978 2.463595 0.744939 65 8 0 0.306659 -1.367262 2.117172 66 6 0 1.086013 -0.818495 3.117774 67 6 0 2.238693 0.060109 2.618524 68 8 0 2.817858 0.868030 3.306898 69 8 0 2.616417 -0.232526 1.368620 70 6 0 3.717176 0.494660 0.837892 71 6 0 4.293904 -0.361155 -0.285275 72 8 0 3.839436 -1.406883 -0.676774 73 8 0 5.381745 0.223063 -0.778655 74 6 0 6.082819 -0.423695 -1.873549 75 1 0 5.328929 -0.895382 -2.510220 76 6 0 6.792633 0.687199 -2.625320 77 1 0 7.321942 0.267757 -3.486381 78 1 0 6.076545 1.430916 -2.986426 79 1 0 7.521965 1.185913 -1.978839 80 6 0 7.028251 -1.475767 -1.315128 81 1 0 7.762353 -1.013147 -0.647242 82 1 0 6.478542 -2.243477 -0.763921 83 1 0 7.564263 -1.960836 -2.137092 84 13 0 -0.834946 -0.602422 1.025358 85 6 0 0.265621 -0.066137 4.166844 86 1 0 0.894149 0.278149 4.992068 87 1 0 -0.223919 0.798424 3.708873 88 1 0 -0.500644 -0.741356 4.559890 89 6 0 3.295677 1.882443 0.357943 90 1 0 2.482268 1.815238 -0.367736 91 1 0 2.947770 2.469458 1.209164 92 1 0 4.147471 2.391911 -0.098349 93 1 0 1.609461 -1.647702 3.627680 94 1 0 4.488970 0.594219 1.609294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032220 0.0601276 0.0527137 Leave Link 202 at Sun May 3 13:59:03 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.3486603702 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151669129 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.2334934573 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5212 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.16D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 398 GePol: Fraction of low-weight points (<1% of avg) = 7.64% GePol: Cavity surface area = 668.308 Ang**2 GePol: Cavity volume = 858.749 Ang**3 Leave Link 301 at Sun May 3 13:59:03 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 779 783 NAtAll= 94 94. Leave Link 302 at Sun May 3 13:59:05 2015, MaxMem= 5426380800 cpu: 28.9 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 13:59:05 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 13:59:09 2015, MaxMem= 5426380800 cpu: 38.3 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62734626543 DIIS: error= 5.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62734626543 IErMin= 1 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.82D-06 MaxDP=6.08D-04 OVMax= 3.08D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735116488 Delta-E= -0.000004899452 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62735116488 IErMin= 2 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 2.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D+00 0.118D+01 Coeff: -0.184D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.53D-04 DE=-4.90D-06 OVMax= 1.08D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.06D-07 CP: 1.00D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735148350 Delta-E= -0.000000318627 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62735148350 IErMin= 3 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 2.91D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-01 0.431D+00 0.651D+00 Coeff: -0.820D-01 0.431D+00 0.651D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=2.43D-05 DE=-3.19D-07 OVMax= 3.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 1.22D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735150544 Delta-E= -0.000000021935 Rises=F Damp=F DIIS: error= 3.08D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62735150544 IErMin= 4 ErrMin= 3.08D-06 ErrMax= 3.08D-06 EMaxC= 1.00D-01 BMatC= 8.17D-09 BMatP= 2.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-02-0.105D+00 0.331D+00 0.766D+00 Coeff: 0.870D-02-0.105D+00 0.331D+00 0.766D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.85D-05 DE=-2.19D-08 OVMax= 1.58D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.77D-08 CP: 1.00D+00 1.23D+00 1.21D+00 9.82D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735151323 Delta-E= -0.000000007791 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62735151323 IErMin= 5 ErrMin= 4.82D-07 ErrMax= 4.82D-07 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 8.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-02-0.674D-01 0.910D-01 0.297D+00 0.672D+00 Coeff: 0.806D-02-0.674D-01 0.910D-01 0.297D+00 0.672D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=9.58D-06 DE=-7.79D-09 OVMax= 4.18D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.18D-08 CP: 1.00D+00 1.23D+00 1.23D+00 9.97D-01 9.97D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735151385 Delta-E= -0.000000000615 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62735151385 IErMin= 6 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 4.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.123D-01-0.232D-01-0.116D-01 0.325D+00 0.720D+00 Coeff: 0.220D-02-0.123D-01-0.232D-01-0.116D-01 0.325D+00 0.720D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=2.17D-06 DE=-6.15D-10 OVMax= 2.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.23D+00 1.25D+00 1.03D+00 1.12D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735151381 Delta-E= 0.000000000033 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2241.62735151385 IErMin= 7 ErrMin= 7.24D-08 ErrMax= 7.24D-08 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 9.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03 0.444D-02-0.175D-01-0.383D-01 0.192D-01 0.216D+00 Coeff-Com: 0.817D+00 Coeff: -0.277D-03 0.444D-02-0.175D-01-0.383D-01 0.192D-01 0.216D+00 Coeff: 0.817D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.36D-09 MaxDP=7.10D-07 DE= 3.27D-11 OVMax= 9.12D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735151 A.U. after 7 cycles Convg = 0.8363D-08 -V/T = 2.0049 KE= 2.230698250311D+03 PE=-1.875639686326D+04 EE= 7.526837767982D+03 Leave Link 502 at Sun May 3 14:04:47 2015, MaxMem= 5426380800 cpu: 4001.3 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 14:05:06 2015, MaxMem= 5426380800 cpu: 225.6 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 14:05:06 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 14:08:29 2015, MaxMem= 5426380800 cpu: 2435.0 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.68992198D-01-1.94094571D+00-3.47146812D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000019058 0.000003919 0.000019553 2 7 0.000003963 0.000019504 0.000005454 3 8 0.000041457 -0.000007627 -0.000011647 4 8 0.000018936 -0.000010169 0.000020842 5 6 -0.000035285 0.000006207 0.000003193 6 6 -0.000004524 -0.000011155 -0.000002467 7 6 0.000003426 -0.000003074 -0.000001458 8 1 0.000001968 -0.000001831 -0.000004978 9 6 -0.000002726 -0.000000687 -0.000001580 10 6 -0.000000224 0.000000636 -0.000009072 11 1 -0.000001081 0.000000343 -0.000002748 12 6 0.000014347 0.000009292 0.000018627 13 6 0.000002701 -0.000003887 -0.000005577 14 1 0.000008698 0.000002889 0.000003809 15 1 -0.000001169 -0.000000378 -0.000005755 16 6 0.000000217 -0.000002377 -0.000006789 17 6 -0.000000119 -0.000006518 0.000010097 18 1 -0.000001676 -0.000003664 -0.000003055 19 6 -0.000001191 -0.000000237 -0.000005894 20 1 0.000004945 -0.000000865 -0.000004531 21 1 0.000000672 0.000000172 -0.000005729 22 1 0.000001818 -0.000000300 -0.000010489 23 6 -0.000004460 -0.000002167 -0.000027584 24 1 0.000005474 0.000004484 -0.000002756 25 1 0.000001086 -0.000003879 -0.000000319 26 6 0.000017152 -0.000002598 -0.000014973 27 1 0.000006538 0.000014603 0.000011550 28 1 -0.000003651 0.000001876 -0.000002200 29 6 -0.000000370 0.000002883 0.000002768 30 1 -0.000003705 0.000000467 -0.000000323 31 1 0.000001419 0.000005512 -0.000000178 32 6 -0.000002481 0.000005757 0.000004536 33 1 -0.000001087 0.000002780 0.000001158 34 1 -0.000000323 0.000002176 -0.000000509 35 1 0.000000911 0.000003214 0.000001975 36 1 -0.000002075 0.000001786 0.000000901 37 6 0.000004413 -0.000003355 0.000002869 38 1 -0.000006194 0.000000712 0.000003491 39 1 0.000004630 -0.000002380 0.000003082 40 6 -0.000006049 0.000018032 0.000004854 41 1 -0.000000939 0.000000230 0.000009011 42 1 -0.000003723 -0.000007491 0.000004442 43 6 0.000005745 -0.000019210 0.000001022 44 1 -0.000003477 0.000004092 0.000003300 45 1 -0.000005540 0.000001129 0.000002407 46 6 0.000008530 -0.000003782 0.000001950 47 1 -0.000003801 -0.000000322 0.000004014 48 1 -0.000000864 -0.000000731 0.000002416 49 6 0.000010783 -0.000002941 0.000013036 50 6 -0.000007836 -0.000001401 -0.000005596 51 1 -0.000000995 0.000000312 0.000002356 52 6 -0.000000786 -0.000000892 0.000000063 53 6 0.000005203 -0.000002250 0.000003239 54 1 0.000001193 -0.000001811 -0.000002027 55 6 0.000000474 0.000001666 -0.000000243 56 6 -0.000013775 -0.000003357 -0.000024493 57 6 0.000000169 0.000000246 -0.000003284 58 1 0.000001131 0.000000042 0.000000571 59 1 -0.000000740 -0.000000015 0.000000073 60 1 0.000000384 -0.000000130 0.000000051 61 6 0.000003277 -0.000004586 0.000000358 62 1 -0.000000846 -0.000003013 -0.000002749 63 1 0.000001098 -0.000003285 -0.000002558 64 1 -0.000000461 -0.000002412 -0.000000606 65 8 0.000054802 -0.000001745 -0.000032804 66 6 -0.000049852 -0.000006599 0.000029319 67 6 0.000009675 0.000016587 -0.000054986 68 8 0.000005600 -0.000010030 0.000029484 69 8 -0.000011782 -0.000010702 0.000013385 70 6 0.000010266 0.000031455 -0.000017511 71 6 0.000003298 0.000014788 0.000038809 72 8 -0.000013806 0.000000065 -0.000016944 73 8 0.000000288 -0.000012864 -0.000009688 74 6 0.000001576 -0.000000453 -0.000003067 75 1 0.000002711 0.000003467 0.000000064 76 6 0.000000681 0.000009438 -0.000000093 77 1 -0.000002181 0.000005364 -0.000000968 78 1 -0.000000578 0.000003111 -0.000001025 79 1 -0.000001247 0.000003755 -0.000001552 80 6 -0.000000542 0.000003378 0.000005063 81 1 -0.000000656 0.000002660 0.000000134 82 1 -0.000000598 0.000004615 0.000000755 83 1 -0.000000674 0.000007991 0.000000222 84 13 -0.000046770 -0.000001797 0.000019840 85 6 0.000005031 -0.000002424 0.000014072 86 1 0.000000318 -0.000006851 0.000000276 87 1 0.000002542 -0.000000665 -0.000005055 88 1 0.000000121 -0.000005799 0.000002755 89 6 0.000006923 -0.000022895 -0.000012494 90 1 -0.000000940 0.000000845 0.000001593 91 1 0.000000756 -0.000005822 0.000001767 92 1 -0.000009603 0.000005983 0.000004365 93 1 -0.000003448 -0.000010399 0.000000397 94 1 -0.000003437 -0.000004642 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054986 RMS 0.000010645 Leave Link 716 at Sun May 3 14:08:29 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034861 RMS 0.000005134 Search for a local minimum. Step number 27 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51335D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 1.31D-07 DEPred=-1.13D-07 R=-1.16D+00 Trust test=-1.16D+00 RLast= 6.23D-03 DXMaxT set to 3.23D-01 ITU= -1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 0 1 1 1 ITU= 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00109 0.00250 0.00277 0.00359 0.00432 Eigenvalues --- 0.00467 0.00486 0.00515 0.00536 0.00583 Eigenvalues --- 0.00645 0.00681 0.00728 0.00859 0.00969 Eigenvalues --- 0.01041 0.01123 0.01302 0.01472 0.01484 Eigenvalues --- 0.01500 0.01538 0.01555 0.01596 0.01610 Eigenvalues --- 0.01641 0.01852 0.01985 0.02113 0.02128 Eigenvalues --- 0.02131 0.02142 0.02161 0.02168 0.02179 Eigenvalues --- 0.02193 0.02218 0.02345 0.02422 0.02449 Eigenvalues --- 0.02583 0.03042 0.03134 0.03258 0.03571 Eigenvalues --- 0.03829 0.04023 0.04102 0.04139 0.04182 Eigenvalues --- 0.04271 0.04290 0.04375 0.04541 0.04777 Eigenvalues --- 0.04822 0.04878 0.04910 0.05037 0.05066 Eigenvalues --- 0.05110 0.05113 0.05191 0.05324 0.05485 Eigenvalues --- 0.05522 0.05551 0.05578 0.05610 0.05660 Eigenvalues --- 0.05669 0.05687 0.05693 0.05722 0.05794 Eigenvalues --- 0.05826 0.05828 0.05870 0.05953 0.05994 Eigenvalues --- 0.06122 0.06304 0.06457 0.06757 0.06968 Eigenvalues --- 0.07038 0.07055 0.07077 0.07079 0.07084 Eigenvalues --- 0.07113 0.07123 0.07148 0.07171 0.07204 Eigenvalues --- 0.07263 0.07293 0.07486 0.07581 0.07603 Eigenvalues --- 0.07767 0.07928 0.08277 0.08538 0.08654 Eigenvalues --- 0.09058 0.09339 0.09564 0.09701 0.10032 Eigenvalues --- 0.10208 0.10574 0.11032 0.11289 0.11461 Eigenvalues --- 0.11763 0.12744 0.13732 0.15166 0.15221 Eigenvalues --- 0.15878 0.15919 0.15966 0.15987 0.15993 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16009 Eigenvalues --- 0.16011 0.16016 0.16045 0.16062 0.16068 Eigenvalues --- 0.16142 0.16220 0.16647 0.16990 0.17241 Eigenvalues --- 0.17399 0.18769 0.18998 0.19361 0.20177 Eigenvalues --- 0.20665 0.20788 0.21711 0.23180 0.23469 Eigenvalues --- 0.23480 0.23493 0.23571 0.23904 0.24464 Eigenvalues --- 0.24650 0.24928 0.24963 0.24985 0.24994 Eigenvalues --- 0.25027 0.25045 0.25230 0.25691 0.26028 Eigenvalues --- 0.26173 0.26245 0.27105 0.27241 0.27474 Eigenvalues --- 0.28308 0.28500 0.29085 0.29238 0.29461 Eigenvalues --- 0.29668 0.30334 0.30471 0.30520 0.30610 Eigenvalues --- 0.30747 0.30988 0.31188 0.31419 0.31438 Eigenvalues --- 0.31495 0.31554 0.31938 0.32029 0.32049 Eigenvalues --- 0.32373 0.32550 0.33049 0.33470 0.33618 Eigenvalues --- 0.33695 0.33788 0.33812 0.34002 0.34026 Eigenvalues --- 0.34103 0.34118 0.34154 0.34156 0.34166 Eigenvalues --- 0.34209 0.34221 0.34240 0.34253 0.34257 Eigenvalues --- 0.34274 0.34277 0.34279 0.34313 0.34319 Eigenvalues --- 0.34326 0.34354 0.34370 0.34383 0.34402 Eigenvalues --- 0.34411 0.34439 0.34457 0.34471 0.34480 Eigenvalues --- 0.34495 0.34525 0.34586 0.34625 0.34658 Eigenvalues --- 0.34795 0.34854 0.34876 0.34889 0.34921 Eigenvalues --- 0.34929 0.34983 0.35041 0.35499 0.35739 Eigenvalues --- 0.35983 0.37689 0.38437 0.38517 0.39564 Eigenvalues --- 0.40338 0.42036 0.42474 0.43034 0.44140 Eigenvalues --- 0.44452 0.45046 0.45602 0.46407 0.46682 Eigenvalues --- 0.46755 0.47077 0.47593 0.54615 0.56629 Eigenvalues --- 0.58776 0.60487 0.63268 0.99564 1.02277 Eigenvalues --- 1.05322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.10208000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78113 -0.69977 -0.21911 0.10900 0.02874 Iteration 1 RMS(Cart)= 0.00127480 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82528 0.00001 -0.00001 0.00000 -0.00002 2.82526 R2 2.82883 0.00000 -0.00002 0.00004 0.00001 2.82884 R3 2.84375 -0.00002 0.00002 -0.00002 0.00000 2.84375 R4 3.92643 0.00001 0.00013 -0.00005 0.00008 3.92651 R5 2.80059 0.00000 -0.00001 -0.00002 -0.00003 2.80056 R6 2.82072 0.00001 -0.00005 0.00002 -0.00003 2.82069 R7 2.81656 0.00001 -0.00002 -0.00001 -0.00003 2.81652 R8 4.22000 0.00000 0.00035 0.00020 0.00055 4.22055 R9 2.50465 0.00001 -0.00002 -0.00002 -0.00003 2.50462 R10 3.42266 -0.00001 -0.00006 -0.00004 -0.00010 3.42257 R11 2.52654 -0.00001 -0.00002 -0.00001 -0.00004 2.52651 R12 3.39523 0.00000 0.00003 0.00000 0.00003 3.39526 R13 2.67282 0.00000 0.00004 -0.00001 0.00003 2.67285 R14 2.66046 0.00001 -0.00002 0.00001 -0.00001 2.66045 R15 2.62283 0.00000 -0.00002 0.00000 -0.00002 2.62281 R16 2.84256 0.00000 0.00000 -0.00001 0.00000 2.84255 R17 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R18 2.64672 0.00000 0.00001 0.00000 0.00001 2.64674 R19 2.62455 0.00000 -0.00001 0.00000 -0.00001 2.62454 R20 2.85182 0.00000 0.00000 0.00000 0.00000 2.85182 R21 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R22 2.64383 0.00000 0.00001 0.00000 0.00001 2.64384 R23 2.85705 0.00000 -0.00001 -0.00002 -0.00003 2.85702 R24 2.06811 -0.00001 0.00000 -0.00001 -0.00001 2.06810 R25 2.07361 0.00000 -0.00001 0.00000 -0.00001 2.07359 R26 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R27 2.89105 0.00001 0.00000 0.00002 0.00002 2.89108 R28 2.89576 0.00000 -0.00001 0.00002 0.00001 2.89577 R29 2.06385 0.00000 0.00001 0.00001 0.00001 2.06387 R30 2.08274 0.00000 0.00001 0.00000 0.00001 2.08275 R31 2.90510 0.00000 0.00001 0.00002 0.00003 2.90513 R32 2.07144 0.00000 0.00000 0.00000 0.00001 2.07145 R33 2.06857 0.00000 0.00000 0.00000 0.00000 2.06857 R34 2.07278 0.00000 -0.00001 -0.00001 -0.00001 2.07276 R35 2.07554 0.00000 -0.00001 0.00000 -0.00001 2.07553 R36 2.06697 0.00000 0.00000 0.00001 0.00000 2.06698 R37 2.05674 -0.00002 -0.00002 -0.00002 -0.00003 2.05670 R38 2.06008 0.00000 0.00000 0.00000 0.00000 2.06008 R39 2.90964 0.00000 -0.00001 0.00001 0.00000 2.90964 R40 2.06448 0.00000 0.00001 0.00001 0.00001 2.06449 R41 2.06493 0.00000 0.00000 0.00000 0.00001 2.06493 R42 2.90892 0.00000 0.00001 0.00000 0.00001 2.90893 R43 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R44 2.06745 0.00000 -0.00001 0.00000 -0.00001 2.06744 R45 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R46 2.05838 -0.00001 0.00000 -0.00001 -0.00001 2.05837 R47 2.90584 -0.00001 0.00003 -0.00002 0.00000 2.90584 R48 2.06619 0.00000 -0.00001 0.00000 -0.00001 2.06619 R49 2.06104 0.00000 0.00000 0.00001 0.00000 2.06104 R50 2.89314 0.00001 -0.00001 0.00000 0.00000 2.89314 R51 2.05846 0.00000 0.00000 0.00001 0.00001 2.05847 R52 2.07638 -0.00001 0.00001 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-0.00016 1.11529 D271 -3.08314 0.00000 -0.00001 -0.00004 -0.00004 -3.08319 D272 -0.99828 0.00000 -0.00007 -0.00003 -0.00010 -0.99838 D273 -3.08011 0.00000 -0.00018 -0.00006 -0.00024 -3.08034 D274 -0.99552 0.00000 -0.00005 -0.00007 -0.00012 -0.99564 D275 1.08935 0.00000 -0.00012 -0.00006 -0.00018 1.08917 D276 -3.13091 0.00000 0.00000 -0.00005 -0.00006 -3.13097 D277 0.00732 0.00001 0.00000 0.00008 0.00008 0.00741 D278 0.62333 0.00000 -0.00009 -0.00006 -0.00015 0.62318 D279 2.68305 0.00000 -0.00011 -0.00006 -0.00017 2.68288 D280 -1.46147 0.00000 -0.00008 -0.00007 -0.00016 -1.46162 D281 -3.11421 0.00000 -0.00011 -0.00006 -0.00018 -3.11439 D282 -1.02468 0.00000 -0.00012 -0.00007 -0.00018 -1.02486 D283 1.08180 0.00000 -0.00010 -0.00006 -0.00016 1.08164 D284 -1.09118 0.00000 -0.00012 -0.00006 -0.00019 -1.09136 D285 0.99836 0.00000 -0.00013 -0.00007 -0.00019 0.99817 D286 3.10484 0.00000 -0.00011 -0.00006 -0.00017 3.10467 D287 1.07622 0.00000 -0.00011 -0.00005 -0.00016 1.07606 D288 -3.11743 0.00000 -0.00011 -0.00006 -0.00017 -3.11760 D289 -1.01095 0.00000 -0.00010 -0.00005 -0.00015 -1.01110 D290 -1.05016 0.00000 -0.00009 0.00003 -0.00006 -1.05022 D291 1.06224 0.00000 -0.00012 0.00003 -0.00009 1.06215 D292 -3.13445 0.00000 -0.00012 0.00003 -0.00009 -3.13454 D293 -3.10491 0.00000 -0.00008 0.00002 -0.00006 -3.10497 D294 -0.99251 0.00000 -0.00010 0.00001 -0.00009 -0.99260 D295 1.09398 0.00000 -0.00010 0.00002 -0.00009 1.09389 D296 1.00753 0.00000 -0.00007 0.00001 -0.00006 1.00746 D297 3.11992 0.00000 -0.00009 0.00000 -0.00009 3.11983 D298 -1.07677 0.00000 -0.00010 0.00001 -0.00009 -1.07686 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010710 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-9.092731D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 14:08:30 2015, MaxMem= 5426380800 cpu: 7.7 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.18D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.607208 -0.483144 -1.036328 2 7 0 -1.495689 -2.667684 0.491725 3 8 0 -0.152656 1.072475 1.127444 4 8 0 -2.522960 -0.211661 1.503224 5 6 0 -0.437593 2.130201 0.381335 6 6 0 -0.182389 3.415883 0.912793 7 6 0 -0.444354 4.538352 0.139625 8 1 0 -0.249241 5.521886 0.565144 9 6 0 -0.957315 4.449430 -1.160615 10 6 0 -1.209955 3.180224 -1.664786 11 1 0 -1.618390 3.077424 -2.669724 12 6 0 -0.972038 2.022186 -0.916642 13 6 0 0.316800 3.525287 2.327538 14 1 0 1.183206 2.880215 2.503360 15 1 0 -0.454963 3.197490 3.035348 16 6 0 -1.079747 -1.710964 -1.746526 17 6 0 -0.918930 -2.937598 -0.846481 18 1 0 0.586540 4.557527 2.571472 19 6 0 -1.217339 5.693343 -1.974562 20 1 0 -1.860779 6.396519 -1.433170 21 1 0 -1.708539 5.453702 -2.922998 22 1 0 -0.285124 6.222371 -2.207385 23 6 0 -1.383758 0.700192 -1.523744 24 1 0 -1.273120 0.758022 -2.614949 25 1 0 -2.439831 0.500767 -1.320439 26 6 0 0.834576 -0.301900 -1.427446 27 1 0 1.473525 -0.629618 -0.609599 28 1 0 1.008419 0.765244 -1.566757 29 6 0 1.074062 -1.109325 -2.716412 30 1 0 1.861653 -1.847941 -2.550088 31 1 0 1.402439 -0.462532 -3.533637 32 6 0 -0.270543 -1.782427 -3.045855 33 1 0 -0.153701 -2.814276 -3.389066 34 1 0 -0.794000 -1.238670 -3.837846 35 1 0 -2.145663 -1.581964 -1.946471 36 1 0 -1.470765 -3.766817 -1.318275 37 6 0 0.514092 -3.404460 -0.543390 38 1 0 0.896860 -4.034267 -1.350344 39 1 0 1.196141 -2.562378 -0.433112 40 6 0 0.415464 -4.139058 0.803896 41 1 0 0.489614 -5.222878 0.680145 42 1 0 1.211829 -3.814703 1.474812 43 6 0 -0.959060 -3.757146 1.359536 44 1 0 -0.929646 -3.406312 2.390367 45 1 0 -1.646359 -4.611833 1.292966 46 6 0 -2.981500 -2.769715 0.549714 47 1 0 -3.287970 -3.687315 0.026606 48 1 0 -3.215682 -2.905932 1.611650 49 6 0 -3.779063 -1.597019 0.055914 50 6 0 -4.785039 -1.735430 -0.899435 51 1 0 -4.940877 -2.705623 -1.369569 52 6 0 -5.597028 -0.658628 -1.251297 53 6 0 -5.380458 0.562366 -0.602691 54 1 0 -6.010277 1.412912 -0.859618 55 6 0 -4.379167 0.742038 0.349609 56 6 0 -3.553641 -0.354156 0.663652 57 6 0 -6.702772 -0.811346 -2.267352 58 1 0 -6.485128 -1.616614 -2.976379 59 1 0 -6.848002 0.111730 -2.838141 60 1 0 -7.658677 -1.048277 -1.783831 61 6 0 -4.131453 2.070445 1.010742 62 1 0 -4.148844 1.973414 2.101790 63 1 0 -4.887340 2.803430 0.713442 64 1 0 -3.143776 2.464108 0.744647 65 8 0 0.305617 -1.367323 2.117294 66 6 0 1.085299 -0.819441 3.118083 67 6 0 2.238731 0.058431 2.619192 68 8 0 2.818806 0.865396 3.307909 69 8 0 2.615767 -0.233607 1.368949 70 6 0 3.717084 0.492884 0.838428 71 6 0 4.293036 -0.362986 -0.285112 72 8 0 3.837908 -1.408430 -0.676606 73 8 0 5.381077 0.220708 -0.778673 74 6 0 6.081482 -0.426269 -1.873860 75 1 0 5.327161 -0.897547 -2.510325 76 6 0 6.791534 0.684378 -2.625776 77 1 0 7.320507 0.264744 -3.486951 78 1 0 6.075638 1.428351 -2.986730 79 1 0 7.521193 1.182815 -1.979450 80 6 0 7.026611 -1.478812 -1.315836 81 1 0 7.761184 -1.016574 -0.648200 82 1 0 6.476720 -2.246256 -0.764439 83 1 0 7.562077 -1.964137 -2.138002 84 13 0 -0.835483 -0.601919 1.025496 85 6 0 0.265380 -0.066730 4.167283 86 1 0 0.894100 0.276904 4.992617 87 1 0 -0.223541 0.798258 3.709463 88 1 0 -0.501378 -0.741519 4.560106 89 6 0 3.296797 1.881230 0.359068 90 1 0 2.483415 1.815068 -0.366743 91 1 0 2.949378 2.468223 1.210504 92 1 0 4.149134 2.390080 -0.096923 93 1 0 1.608100 -1.649153 3.627841 94 1 0 4.489040 0.591463 1.609790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1032081 0.0601287 0.0527156 Leave Link 202 at Sun May 3 14:08:30 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.2240651359 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151570417 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.1089080941 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5214 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.29D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 401 GePol: Fraction of low-weight points (<1% of avg) = 7.69% GePol: Cavity surface area = 668.334 Ang**2 GePol: Cavity volume = 858.755 Ang**3 Leave Link 301 at Sun May 3 14:08:30 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 779 783 NAtAll= 94 94. Leave Link 302 at Sun May 3 14:08:33 2015, MaxMem= 5426380800 cpu: 28.8 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 14:08:33 2015, MaxMem= 5426380800 cpu: 2.5 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 14:08:36 2015, MaxMem= 5426380800 cpu: 38.2 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62734119669 DIIS: error= 7.43D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62734119669 IErMin= 1 ErrMin= 7.43D-05 ErrMax= 7.43D-05 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=7.45D-04 OVMax= 4.21D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.54D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735068891 Delta-E= -0.000009492212 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62735068891 IErMin= 2 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D+00 0.118D+01 Coeff: -0.184D+00 0.118D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.01D-04 DE=-9.49D-06 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.79D-07 CP: 1.00D+00 1.21D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735129879 Delta-E= -0.000000609880 Rises=F Damp=F DIIS: error= 8.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62735129879 IErMin= 3 ErrMin= 8.21D-06 ErrMax= 8.21D-06 EMaxC= 1.00D-01 BMatC= 5.69D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-01 0.440D+00 0.643D+00 Coeff: -0.832D-01 0.440D+00 0.643D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=3.19D-05 DE=-6.10D-07 OVMax= 5.72D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-07 CP: 1.00D+00 1.22D+00 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735134067 Delta-E= -0.000000041888 Rises=F Damp=F DIIS: error= 4.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62735134067 IErMin= 4 ErrMin= 4.67D-06 ErrMax= 4.67D-06 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 5.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-02-0.109D+00 0.328D+00 0.772D+00 Coeff: 0.948D-02-0.109D+00 0.328D+00 0.772D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=3.39D-05 DE=-4.19D-08 OVMax= 2.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.00D+00 1.23D+00 1.21D+00 9.72D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735135513 Delta-E= -0.000000014454 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62735135513 IErMin= 5 ErrMin= 6.50D-07 ErrMax= 6.50D-07 EMaxC= 1.00D-01 BMatC= 7.86D-10 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-02-0.674D-01 0.922D-01 0.299D+00 0.668D+00 Coeff: 0.809D-02-0.674D-01 0.922D-01 0.299D+00 0.668D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.60D-08 MaxDP=1.28D-05 DE=-1.45D-08 OVMax= 5.29D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.51D-08 CP: 1.00D+00 1.23D+00 1.24D+00 9.86D-01 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735135606 Delta-E= -0.000000000930 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62735135606 IErMin= 6 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 7.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.110D-01-0.232D-01-0.146D-01 0.319D+00 0.727D+00 Coeff: 0.201D-02-0.110D-01-0.232D-01-0.146D-01 0.319D+00 0.727D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=2.87D-06 DE=-9.30D-10 OVMax= 2.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.23D+00 1.25D+00 1.01D+00 1.11D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735135622 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 9.70D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62735135622 IErMin= 7 ErrMin= 9.70D-08 ErrMax= 9.70D-08 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-03 0.478D-02-0.174D-01-0.389D-01 0.184D-01 0.215D+00 Coeff-Com: 0.819D+00 Coeff: -0.333D-03 0.478D-02-0.174D-01-0.389D-01 0.184D-01 0.215D+00 Coeff: 0.819D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.82D-06 DE=-1.67D-10 OVMax= 1.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.83D-09 CP: 1.00D+00 1.23D+00 1.25D+00 1.02D+00 1.16D+00 CP: 1.14D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735135622 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -2241.62735135622 IErMin= 8 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-03 0.316D-02-0.466D-02-0.141D-01-0.262D-01 0.113D-01 Coeff-Com: 0.335D+00 0.696D+00 Coeff: -0.345D-03 0.316D-02-0.466D-02-0.141D-01-0.262D-01 0.113D-01 Coeff: 0.335D+00 0.696D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=6.59D-07 DE= 3.64D-12 OVMax= 3.17D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735136 A.U. after 8 cycles Convg = 0.4143D-08 -V/T = 2.0049 KE= 2.230698231983D+03 PE=-1.875614615341D+04 EE= 7.526711661972D+03 Leave Link 502 at Sun May 3 14:14:55 2015, MaxMem= 5426380800 cpu: 4485.2 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 14:15:14 2015, MaxMem= 5426380800 cpu: 224.4 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 14:15:14 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 14:18:35 2015, MaxMem= 5426380800 cpu: 2408.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.69340721D-01-1.93976515D+00-3.47215824D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000029350 -0.000013656 0.000011989 2 7 -0.000014535 0.000022336 -0.000000695 3 8 0.000020956 -0.000001905 -0.000018698 4 8 0.000004983 -0.000002614 0.000011468 5 6 -0.000024836 0.000010517 -0.000010567 6 6 -0.000000408 -0.000023942 0.000000587 7 6 0.000008416 0.000004293 0.000001805 8 1 0.000000454 -0.000002432 -0.000004617 9 6 -0.000003877 0.000001941 -0.000009573 10 6 0.000001240 -0.000005993 -0.000005858 11 1 -0.000000416 0.000000871 -0.000002447 12 6 0.000016118 0.000010564 0.000021198 13 6 -0.000001553 -0.000005809 -0.000001045 14 1 0.000004337 -0.000001624 0.000001763 15 1 0.000002703 -0.000000865 -0.000006542 16 6 0.000003862 0.000001163 0.000000751 17 6 0.000000411 -0.000007025 0.000014187 18 1 -0.000000046 -0.000003261 -0.000003243 19 6 -0.000001394 -0.000001363 -0.000004055 20 1 0.000004292 -0.000001793 -0.000005877 21 1 0.000000650 0.000000736 -0.000005873 22 1 0.000001567 0.000000304 -0.000009097 23 6 -0.000003843 0.000012237 -0.000030732 24 1 0.000003787 0.000003258 -0.000001348 25 1 0.000001498 -0.000005099 0.000000074 26 6 0.000024137 0.000003459 -0.000011729 27 1 0.000003267 0.000010431 0.000004339 28 1 -0.000005963 -0.000000724 -0.000000410 29 6 -0.000003337 0.000006157 0.000005947 30 1 -0.000002296 -0.000000429 -0.000000446 31 1 0.000001282 0.000004844 -0.000002448 32 6 -0.000007698 -0.000000178 0.000001297 33 1 0.000000601 0.000003206 0.000001635 34 1 0.000001030 0.000003330 -0.000000625 35 1 -0.000000235 0.000000415 0.000002268 36 1 -0.000003096 0.000002008 0.000000501 37 6 0.000005086 -0.000002571 0.000003816 38 1 -0.000006125 0.000002427 0.000003514 39 1 0.000005162 -0.000000510 -0.000001272 40 6 -0.000003172 0.000021509 0.000006031 41 1 0.000000734 -0.000001913 0.000007345 42 1 -0.000005434 -0.000005427 0.000003259 43 6 0.000005959 -0.000029324 -0.000000741 44 1 -0.000002462 0.000005131 0.000005110 45 1 -0.000004979 0.000002989 0.000004132 46 6 0.000013531 -0.000002919 0.000000963 47 1 -0.000002583 0.000000976 0.000003224 48 1 -0.000002281 -0.000001416 0.000002540 49 6 0.000008222 -0.000003468 0.000011531 50 6 -0.000008537 -0.000005536 -0.000005059 51 1 -0.000000494 -0.000000069 0.000002978 52 6 0.000001896 0.000005363 0.000000464 53 6 0.000005070 -0.000002976 0.000004268 54 1 0.000001148 -0.000001988 -0.000002651 55 6 -0.000002067 -0.000004964 0.000001591 56 6 -0.000011157 -0.000000787 -0.000018969 57 6 -0.000001279 -0.000000395 -0.000003176 58 1 0.000001265 -0.000000255 0.000000939 59 1 -0.000000463 -0.000000154 0.000000169 60 1 -0.000000043 -0.000000457 0.000000366 61 6 0.000006553 -0.000007131 -0.000002650 62 1 -0.000002041 -0.000001813 -0.000001560 63 1 0.000000764 -0.000003307 -0.000002950 64 1 -0.000003854 -0.000003064 0.000002026 65 8 0.000046175 -0.000024561 -0.000025146 66 6 -0.000069174 -0.000002391 0.000012931 67 6 0.000033166 0.000033700 -0.000034780 68 8 0.000006218 -0.000017473 0.000010843 69 8 -0.000015804 -0.000006793 0.000021562 70 6 0.000004092 0.000028938 -0.000004342 71 6 0.000002678 0.000003154 0.000025941 72 8 -0.000017084 0.000005240 -0.000009478 73 8 0.000012981 -0.000011489 -0.000011542 74 6 -0.000000364 0.000004247 0.000001845 75 1 0.000002373 0.000002013 -0.000000547 76 6 -0.000001871 0.000006656 0.000002393 77 1 -0.000001630 0.000006124 -0.000001295 78 1 -0.000000406 0.000003909 -0.000002413 79 1 -0.000000613 0.000003834 -0.000001626 80 6 -0.000000012 -0.000000434 0.000001445 81 1 -0.000000604 0.000002437 0.000000941 82 1 -0.000001136 0.000004421 0.000001410 83 1 -0.000001579 0.000009167 0.000001470 84 13 -0.000006173 0.000020077 0.000036591 85 6 0.000009803 -0.000004705 0.000025006 86 1 -0.000005316 -0.000006259 -0.000006123 87 1 0.000001359 0.000002373 -0.000005474 88 1 -0.000000430 -0.000005196 -0.000000121 89 6 -0.000002914 -0.000026413 -0.000008661 90 1 0.000002267 0.000001409 -0.000000696 91 1 0.000003781 -0.000007895 0.000000911 92 1 -0.000000039 0.000010052 0.000001642 93 1 0.000001730 -0.000009941 0.000002718 94 1 -0.000002599 -0.000005509 -0.000004529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069174 RMS 0.000010476 Leave Link 716 at Sun May 3 14:18:35 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022913 RMS 0.000004239 Search for a local minimum. Step number 28 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42392D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 1.58D-07 DEPred=-9.09D-08 R=-1.73D+00 Trust test=-1.73D+00 RLast= 7.42D-03 DXMaxT set to 1.62D-01 ITU= -1 -1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 0 1 1 ITU= 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00100 0.00227 0.00261 0.00364 0.00391 Eigenvalues --- 0.00463 0.00473 0.00514 0.00535 0.00569 Eigenvalues --- 0.00631 0.00648 0.00725 0.00848 0.00967 Eigenvalues --- 0.01040 0.01115 0.01259 0.01394 0.01482 Eigenvalues --- 0.01497 0.01537 0.01555 0.01592 0.01607 Eigenvalues --- 0.01638 0.01838 0.01951 0.02106 0.02125 Eigenvalues --- 0.02131 0.02142 0.02157 0.02168 0.02176 Eigenvalues --- 0.02187 0.02210 0.02345 0.02424 0.02445 Eigenvalues --- 0.02574 0.02983 0.03069 0.03263 0.03581 Eigenvalues --- 0.03857 0.04022 0.04120 0.04134 0.04182 Eigenvalues --- 0.04268 0.04290 0.04383 0.04551 0.04782 Eigenvalues --- 0.04825 0.04907 0.04917 0.05040 0.05069 Eigenvalues --- 0.05106 0.05115 0.05193 0.05320 0.05472 Eigenvalues --- 0.05532 0.05559 0.05581 0.05617 0.05661 Eigenvalues --- 0.05669 0.05690 0.05694 0.05720 0.05800 Eigenvalues --- 0.05827 0.05831 0.05870 0.05955 0.06012 Eigenvalues --- 0.06146 0.06320 0.06443 0.06750 0.06965 Eigenvalues --- 0.07039 0.07060 0.07079 0.07080 0.07087 Eigenvalues --- 0.07113 0.07123 0.07151 0.07175 0.07202 Eigenvalues --- 0.07264 0.07295 0.07489 0.07569 0.07643 Eigenvalues --- 0.07781 0.07939 0.08276 0.08509 0.08733 Eigenvalues --- 0.09055 0.09375 0.09597 0.09701 0.10051 Eigenvalues --- 0.10423 0.10725 0.11041 0.11376 0.11540 Eigenvalues --- 0.11699 0.12722 0.13732 0.15116 0.15300 Eigenvalues --- 0.15890 0.15943 0.15964 0.15985 0.15990 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16009 Eigenvalues --- 0.16011 0.16013 0.16035 0.16068 0.16075 Eigenvalues --- 0.16144 0.16302 0.16574 0.16913 0.17179 Eigenvalues --- 0.17617 0.18724 0.19294 0.19386 0.20102 Eigenvalues --- 0.20672 0.20792 0.21766 0.23106 0.23474 Eigenvalues --- 0.23478 0.23500 0.23571 0.23995 0.24476 Eigenvalues --- 0.24547 0.24912 0.24977 0.24982 0.24997 Eigenvalues --- 0.25031 0.25045 0.25191 0.25632 0.26003 Eigenvalues --- 0.26151 0.26268 0.27105 0.27253 0.27434 Eigenvalues --- 0.28299 0.28505 0.29104 0.29435 0.29567 Eigenvalues --- 0.29768 0.30343 0.30429 0.30516 0.30587 Eigenvalues --- 0.30744 0.30901 0.31151 0.31412 0.31441 Eigenvalues --- 0.31493 0.31789 0.31938 0.32030 0.32262 Eigenvalues --- 0.32412 0.32612 0.33089 0.33469 0.33648 Eigenvalues --- 0.33697 0.33786 0.33816 0.34001 0.34026 Eigenvalues --- 0.34080 0.34104 0.34125 0.34156 0.34159 Eigenvalues --- 0.34209 0.34221 0.34241 0.34253 0.34258 Eigenvalues --- 0.34277 0.34278 0.34286 0.34314 0.34323 Eigenvalues --- 0.34329 0.34358 0.34377 0.34384 0.34402 Eigenvalues --- 0.34409 0.34439 0.34471 0.34477 0.34485 Eigenvalues --- 0.34497 0.34515 0.34582 0.34624 0.34682 Eigenvalues --- 0.34798 0.34855 0.34878 0.34888 0.34921 Eigenvalues --- 0.34929 0.34989 0.35090 0.35504 0.35676 Eigenvalues --- 0.36488 0.37601 0.38371 0.38573 0.39672 Eigenvalues --- 0.40381 0.42039 0.42457 0.43235 0.44139 Eigenvalues --- 0.44666 0.45219 0.45872 0.46390 0.46677 Eigenvalues --- 0.46763 0.47122 0.47874 0.54612 0.56712 Eigenvalues --- 0.58872 0.61377 0.64983 0.99866 1.03460 Eigenvalues --- 1.04333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.29593861D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65451 -0.36515 -0.53759 0.18898 0.05924 Iteration 1 RMS(Cart)= 0.00126283 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82526 0.00001 -0.00001 0.00002 0.00000 2.82527 R2 2.82884 0.00001 0.00000 0.00004 0.00004 2.82889 R3 2.84375 -0.00002 -0.00003 -0.00002 -0.00006 2.84369 R4 3.92651 -0.00001 0.00006 0.00002 0.00008 3.92659 R5 2.80056 0.00000 -0.00001 0.00000 -0.00001 2.80055 R6 2.82069 0.00001 0.00001 0.00000 0.00001 2.82071 R7 2.81652 0.00001 -0.00001 0.00001 0.00000 2.81652 R8 4.22055 -0.00001 0.00030 0.00007 0.00037 4.22093 R9 2.50462 0.00000 0.00000 -0.00002 -0.00002 2.50460 R10 3.42257 0.00000 -0.00006 -0.00002 -0.00008 3.42248 R11 2.52651 -0.00001 -0.00003 -0.00002 -0.00005 2.52646 R12 3.39526 -0.00001 0.00003 -0.00002 0.00001 3.39527 R13 2.67285 -0.00001 0.00001 -0.00001 0.00000 2.67285 R14 2.66045 0.00001 0.00000 0.00002 0.00002 2.66047 R15 2.62281 0.00001 -0.00001 0.00001 0.00000 2.62281 R16 2.84255 0.00000 -0.00001 0.00000 0.00000 2.84255 R17 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R18 2.64674 0.00000 0.00001 0.00000 0.00000 2.64674 R19 2.62454 0.00000 -0.00001 0.00001 0.00000 2.62454 R20 2.85182 0.00000 0.00000 0.00000 0.00000 2.85182 R21 2.05910 0.00000 0.00000 0.00000 0.00000 2.05909 R22 2.64384 0.00000 0.00000 -0.00001 0.00000 2.64384 R23 2.85702 0.00000 -0.00003 -0.00001 -0.00004 2.85698 R24 2.06810 0.00000 -0.00001 0.00000 -0.00001 2.06809 R25 2.07359 0.00000 -0.00001 0.00001 0.00000 2.07359 R26 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R27 2.89108 0.00000 0.00002 0.00002 0.00003 2.89111 R28 2.89577 0.00000 0.00002 0.00000 0.00002 2.89579 R29 2.06387 0.00000 0.00001 0.00000 0.00001 2.06388 R30 2.08275 0.00000 0.00000 0.00000 0.00000 2.08274 R31 2.90513 0.00000 0.00000 0.00001 0.00001 2.90513 R32 2.07145 0.00000 0.00000 0.00000 0.00001 2.07146 R33 2.06857 0.00000 0.00000 0.00000 0.00000 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-3.08333 D272 -0.99838 0.00000 -0.00013 -0.00002 -0.00015 -0.99853 D273 -3.08034 0.00000 -0.00024 0.00004 -0.00020 -3.08054 D274 -0.99564 0.00000 -0.00015 -0.00001 -0.00015 -0.99579 D275 1.08917 0.00000 -0.00018 0.00001 -0.00016 1.08901 D276 -3.13097 0.00000 0.00001 0.00007 0.00008 -3.13089 D277 0.00741 0.00001 0.00021 -0.00001 0.00020 0.00760 D278 0.62318 0.00000 -0.00015 -0.00007 -0.00022 0.62296 D279 2.68288 0.00000 -0.00016 -0.00007 -0.00023 2.68266 D280 -1.46162 0.00000 -0.00013 -0.00007 -0.00021 -1.46183 D281 -3.11439 0.00000 -0.00013 0.00001 -0.00013 -3.11452 D282 -1.02486 0.00000 -0.00013 0.00001 -0.00012 -1.02498 D283 1.08164 0.00000 -0.00012 0.00000 -0.00012 1.08152 D284 -1.09136 0.00000 -0.00014 0.00000 -0.00015 -1.09151 D285 0.99817 0.00000 -0.00014 0.00000 -0.00014 0.99803 D286 3.10467 0.00000 -0.00013 -0.00001 -0.00013 3.10453 D287 1.07606 0.00000 -0.00014 0.00001 -0.00013 1.07592 D288 -3.11760 0.00000 -0.00014 0.00001 -0.00013 -3.11773 D289 -1.01110 0.00000 -0.00013 0.00001 -0.00012 -1.01122 D290 -1.05022 0.00000 -0.00002 0.00003 0.00001 -1.05021 D291 1.06215 0.00000 -0.00004 0.00003 -0.00001 1.06214 D292 -3.13454 0.00000 -0.00003 0.00003 0.00000 -3.13454 D293 -3.10497 0.00000 0.00000 0.00003 0.00003 -3.10494 D294 -0.99260 0.00000 -0.00002 0.00003 0.00002 -0.99258 D295 1.09389 0.00000 -0.00001 0.00004 0.00003 1.09392 D296 1.00746 0.00000 0.00001 0.00001 0.00002 1.00748 D297 3.11983 0.00000 -0.00001 0.00001 0.00000 3.11983 D298 -1.07686 0.00000 -0.00001 0.00002 0.00001 -1.07685 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.010315 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-7.460393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 14:18:36 2015, MaxMem= 5426380800 cpu: 7.8 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.54D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.607418 -0.482263 -1.036169 2 7 0 -1.496384 -2.667151 0.491414 3 8 0 -0.153249 1.072998 1.128125 4 8 0 -2.523630 -0.211281 1.502980 5 6 0 -0.436704 2.130905 0.381724 6 6 0 -0.180105 3.416408 0.912947 7 6 0 -0.440321 4.538980 0.139339 8 1 0 -0.244118 5.522388 0.564647 9 6 0 -0.952843 4.450351 -1.161095 10 6 0 -1.206908 3.181328 -1.665013 11 1 0 -1.614979 3.078759 -2.670121 12 6 0 -0.970813 2.023205 -0.916427 13 6 0 0.318753 3.525592 2.327823 14 1 0 1.184069 2.879204 2.504144 15 1 0 -0.453744 3.199295 3.035524 16 6 0 -1.080334 -1.709821 -1.746575 17 6 0 -0.919660 -2.936743 -0.846870 18 1 0 0.590078 4.557489 2.571451 19 6 0 -1.210964 5.694388 -1.975458 20 1 0 -1.855036 6.397834 -1.435159 21 1 0 -1.700686 5.454975 -2.924714 22 1 0 -0.278135 6.223024 -2.206674 23 6 0 -1.383699 0.701441 -1.523185 24 1 0 -1.273713 0.759171 -2.614459 25 1 0 -2.439747 0.502527 -1.319258 26 6 0 0.834341 -0.301291 -1.427392 27 1 0 1.473297 -0.629453 -0.609756 28 1 0 1.008475 0.765844 -1.566387 29 6 0 1.073463 -1.108365 -2.716647 30 1 0 1.860998 -1.847133 -2.550687 31 1 0 1.401747 -0.461367 -3.533749 32 6 0 -0.271303 -1.781180 -3.046027 33 1 0 -0.154679 -2.812990 -3.389431 34 1 0 -0.794766 -1.237198 -3.837856 35 1 0 -2.146252 -1.580535 -1.946347 36 1 0 -1.471558 -3.765772 -1.318923 37 6 0 0.513341 -3.403768 -0.543913 38 1 0 0.896086 -4.033423 -1.350998 39 1 0 1.195426 -2.561747 -0.433461 40 6 0 0.414760 -4.138607 0.803234 41 1 0 0.488865 -5.222406 0.679260 42 1 0 1.211198 -3.814442 1.474167 43 6 0 -0.959719 -3.756762 1.359027 44 1 0 -0.930212 -3.406051 2.389895 45 1 0 -1.647030 -4.611428 1.292395 46 6 0 -2.982187 -2.769272 0.549495 47 1 0 -3.288632 -3.686881 0.026387 48 1 0 -3.216275 -2.905529 1.611447 49 6 0 -3.779865 -1.596617 0.055796 50 6 0 -4.785995 -1.735051 -0.899378 51 1 0 -4.941935 -2.705267 -1.369431 52 6 0 -5.597974 -0.658233 -1.251213 53 6 0 -5.381183 0.562827 -0.602808 54 1 0 -6.010924 1.413416 -0.859788 55 6 0 -4.379734 0.742518 0.349322 56 6 0 -3.554321 -0.353735 0.663457 57 6 0 -6.703894 -0.810944 -2.267076 58 1 0 -6.486745 -1.616727 -2.975671 59 1 0 -6.848691 0.111885 -2.838379 60 1 0 -7.659880 -1.047090 -1.783334 61 6 0 -4.131592 2.071032 1.010075 62 1 0 -4.148730 1.974296 2.101152 63 1 0 -4.887368 2.804122 0.712755 64 1 0 -3.143874 2.464392 0.743644 65 8 0 0.304513 -1.367064 2.117766 66 6 0 1.084548 -0.819702 3.118554 67 6 0 2.238419 0.057618 2.619724 68 8 0 2.819062 0.864100 3.308505 69 8 0 2.615129 -0.234372 1.369356 70 6 0 3.716929 0.491432 0.838891 71 6 0 4.292232 -0.364760 -0.284767 72 8 0 3.836589 -1.410085 -0.675969 73 8 0 5.380383 0.218399 -0.778681 74 6 0 6.080098 -0.428961 -1.874081 75 1 0 5.325330 -0.900073 -2.510143 76 6 0 6.790189 0.681348 -2.626468 77 1 0 7.318758 0.261402 -3.487741 78 1 0 6.074371 1.425442 -2.987326 79 1 0 7.520209 1.179711 -1.980491 80 6 0 7.025099 -1.481751 -1.316315 81 1 0 7.760110 -1.019681 -0.649046 82 1 0 6.475164 -2.248919 -0.764576 83 1 0 7.560046 -1.967368 -2.138643 84 13 0 -0.835991 -0.601351 1.025646 85 6 0 0.265004 -0.066611 4.167786 86 1 0 0.893893 0.276629 4.993154 87 1 0 -0.223479 0.798657 3.710018 88 1 0 -0.502101 -0.741036 4.560556 89 6 0 3.297635 1.880128 0.359778 90 1 0 2.484299 1.814687 -0.366152 91 1 0 2.950543 2.467188 1.211297 92 1 0 4.150379 2.388482 -0.096030 93 1 0 1.606933 -1.649713 3.628267 94 1 0 4.489001 0.589331 1.610228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1031953 0.0601313 0.0527184 Leave Link 202 at Sun May 3 14:18:36 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.1586566592 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151507136 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.0435059456 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5214 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.19D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 400 GePol: Fraction of low-weight points (<1% of avg) = 7.67% GePol: Cavity surface area = 668.345 Ang**2 GePol: Cavity volume = 858.748 Ang**3 Leave Link 301 at Sun May 3 14:18:36 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 776 782 NAtAll= 94 94. Leave Link 302 at Sun May 3 14:18:39 2015, MaxMem= 5426380800 cpu: 28.8 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 14:18:39 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 14:18:42 2015, MaxMem= 5426380800 cpu: 38.3 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62734381240 DIIS: error= 6.91D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62734381240 IErMin= 1 ErrMin= 6.91D-05 ErrMax= 6.91D-05 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=6.42D-04 OVMax= 3.96D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735055394 Delta-E= -0.000006741540 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62735055394 IErMin= 2 ErrMin= 1.51D-05 ErrMax= 1.51D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 3.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D+00 0.119D+01 Coeff: -0.192D+00 0.119D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=1.93D-04 DE=-6.74D-06 OVMax= 1.39D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.64D-07 CP: 1.00D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735100865 Delta-E= -0.000000454707 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62735100865 IErMin= 3 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.685D-01 0.337D+00 0.731D+00 Coeff: -0.685D-01 0.337D+00 0.731D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.32D-07 MaxDP=4.70D-05 DE=-4.55D-07 OVMax= 3.23D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 1.21D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735102957 Delta-E= -0.000000020929 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62735102957 IErMin= 4 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 9.72D-09 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.124D+00 0.383D+00 0.729D+00 Coeff: 0.124D-01-0.124D+00 0.383D+00 0.729D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=4.25D-05 DE=-2.09D-08 OVMax= 1.98D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.70D-08 CP: 1.00D+00 1.22D+00 1.24D+00 9.16D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735103870 Delta-E= -0.000000009124 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62735103870 IErMin= 5 ErrMin= 5.06D-07 ErrMax= 5.06D-07 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 9.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-02-0.584D-01 0.840D-01 0.236D+00 0.731D+00 Coeff: 0.745D-02-0.584D-01 0.840D-01 0.236D+00 0.731D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=1.02D-05 DE=-9.12D-09 OVMax= 3.97D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.62D-08 CP: 1.00D+00 1.22D+00 1.27D+00 9.12D-01 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735103921 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62735103921 IErMin= 6 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.784D-02-0.264D-01-0.109D-01 0.370D+00 0.673D+00 Coeff: 0.161D-02-0.784D-02-0.264D-01-0.109D-01 0.370D+00 0.673D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.09D-06 DE=-5.13D-10 OVMax= 1.93D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.22D+00 1.27D+00 9.44D-01 1.16D+00 CP: 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735103932 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 9.12D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62735103932 IErMin= 7 ErrMin= 9.12D-08 ErrMax= 9.12D-08 EMaxC= 1.00D-01 BMatC= 9.04D-12 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03 0.528D-02-0.226D-01-0.376D-01 0.479D-01 0.264D+00 Coeff-Com: 0.743D+00 Coeff: -0.403D-03 0.528D-02-0.226D-01-0.376D-01 0.479D-01 0.264D+00 Coeff: 0.743D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.69D-06 DE=-1.04D-10 OVMax= 9.99D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 4.08D-09 CP: 1.00D+00 1.22D+00 1.27D+00 9.48D-01 1.21D+00 CP: 1.15D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735103938 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62735103938 IErMin= 8 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 9.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03 0.316D-02-0.618D-02-0.142D-01-0.247D-01 0.298D-01 Coeff-Com: 0.305D+00 0.707D+00 Coeff: -0.355D-03 0.316D-02-0.618D-02-0.142D-01-0.247D-01 0.298D-01 Coeff: 0.305D+00 0.707D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.89D-09 MaxDP=7.03D-07 DE=-6.91D-11 OVMax= 3.11D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735104 A.U. after 8 cycles Convg = 0.3885D-08 -V/T = 2.0049 KE= 2.230698271547D+03 PE=-1.875601399367D+04 EE= 7.526644865134D+03 Leave Link 502 at Sun May 3 14:24:58 2015, MaxMem= 5426380800 cpu: 4456.0 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 14:25:17 2015, MaxMem= 5426380800 cpu: 218.0 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 14:25:17 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 14:28:39 2015, MaxMem= 5426380800 cpu: 2423.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.70549942D-01-1.93899869D+00-3.47290800D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000029670 -0.000019617 -0.000001534 2 7 -0.000017859 0.000017568 -0.000003991 3 8 0.000004554 0.000004344 -0.000021670 4 8 -0.000010930 0.000005094 0.000001911 5 6 -0.000020492 0.000006757 -0.000009271 6 6 0.000004393 -0.000024579 0.000001148 7 6 0.000009865 0.000007062 0.000001547 8 1 -0.000000395 -0.000003176 -0.000004393 9 6 -0.000004887 0.000002578 -0.000012650 10 6 0.000003398 -0.000008428 -0.000002626 11 1 0.000000562 0.000001246 -0.000003017 12 6 0.000012300 0.000006687 0.000010837 13 6 -0.000004419 -0.000005776 0.000001944 14 1 -0.000000321 -0.000006506 -0.000000114 15 1 0.000004866 -0.000002981 -0.000005582 16 6 0.000006450 0.000002212 0.000002806 17 6 -0.000000138 -0.000003543 0.000009186 18 1 0.000001988 -0.000003048 -0.000003437 19 6 0.000000129 -0.000001687 -0.000003573 20 1 0.000003275 -0.000001773 -0.000006737 21 1 0.000000708 0.000000977 -0.000006151 22 1 0.000001474 0.000000090 -0.000007780 23 6 0.000003457 0.000017631 -0.000019866 24 1 0.000001892 0.000001760 -0.000000382 25 1 0.000004799 -0.000005344 -0.000001740 26 6 0.000016804 0.000007650 -0.000000856 27 1 0.000000319 0.000002580 -0.000001117 28 1 -0.000005938 -0.000002175 0.000002174 29 6 -0.000004437 0.000004493 0.000004904 30 1 0.000000594 0.000001057 -0.000000001 31 1 0.000000508 0.000003798 -0.000003262 32 6 -0.000007533 -0.000001174 -0.000001611 33 1 0.000000984 0.000003908 0.000001477 34 1 0.000001520 0.000004497 0.000000014 35 1 0.000000284 0.000001137 0.000001007 36 1 -0.000002009 0.000002469 0.000000159 37 6 0.000003219 -0.000000418 0.000002988 38 1 -0.000004445 0.000003737 0.000003215 39 1 0.000001888 0.000000515 -0.000000145 40 6 -0.000001964 0.000011813 0.000006703 41 1 0.000000917 -0.000002078 0.000005600 42 1 -0.000002652 -0.000002603 0.000004502 43 6 -0.000000460 -0.000023607 0.000002743 44 1 -0.000001134 0.000003045 0.000005315 45 1 -0.000003442 0.000001727 0.000005870 46 6 0.000012856 0.000000214 -0.000000208 47 1 -0.000002116 0.000001853 0.000003612 48 1 -0.000001747 -0.000002827 0.000002859 49 6 -0.000000917 -0.000002248 0.000007588 50 6 -0.000007867 -0.000004610 0.000000573 51 1 0.000000081 -0.000000106 0.000002737 52 6 0.000003169 0.000006296 -0.000001186 53 6 0.000003588 -0.000002128 0.000003796 54 1 0.000001326 -0.000002129 -0.000002903 55 6 -0.000004222 -0.000005545 0.000005142 56 6 -0.000001617 -0.000004493 -0.000005826 57 6 -0.000001145 -0.000001357 -0.000001912 58 1 0.000000720 -0.000000217 0.000000747 59 1 -0.000000188 -0.000000353 -0.000000149 60 1 0.000000116 -0.000000197 0.000000439 61 6 0.000007988 -0.000007288 -0.000006217 62 1 -0.000002292 -0.000001865 -0.000000633 63 1 0.000000696 -0.000003313 -0.000003042 64 1 -0.000002633 -0.000003495 0.000001828 65 8 0.000027861 -0.000037982 -0.000016380 66 6 -0.000053110 0.000012713 0.000001271 67 6 0.000032542 0.000028602 -0.000004449 68 8 0.000000369 -0.000014646 -0.000007365 69 8 -0.000007651 -0.000004801 0.000015845 70 6 -0.000001465 0.000014037 0.000004824 71 6 0.000002243 -0.000002340 0.000007054 72 8 -0.000011857 0.000004170 -0.000001356 73 8 0.000013596 -0.000003309 -0.000010359 74 6 -0.000001781 0.000007536 0.000006861 75 1 -0.000000051 0.000001876 -0.000000447 76 6 -0.000003053 0.000002901 0.000001425 77 1 -0.000000534 0.000006187 -0.000001558 78 1 -0.000000093 0.000004197 -0.000003229 79 1 -0.000000453 0.000004152 -0.000001664 80 6 -0.000000188 -0.000000589 -0.000001334 81 1 -0.000000723 0.000002824 0.000001494 82 1 -0.000001325 0.000004285 0.000002402 83 1 -0.000002214 0.000007873 0.000002443 84 13 0.000024108 0.000024985 0.000039661 85 6 0.000006898 -0.000008709 0.000020759 86 1 -0.000005989 -0.000004854 -0.000007405 87 1 -0.000001288 0.000000494 -0.000002488 88 1 -0.000000712 -0.000004712 -0.000000342 89 6 -0.000010824 -0.000013356 -0.000002372 90 1 0.000004429 0.000001773 -0.000002838 91 1 0.000005151 -0.000005010 -0.000002080 92 1 0.000006793 0.000008006 -0.000001556 93 1 0.000005893 -0.000005447 0.000006182 94 1 -0.000000390 -0.000004967 -0.000004791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053110 RMS 0.000008708 Leave Link 716 at Sun May 3 14:28:39 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050945 RMS 0.000004499 Search for a local minimum. Step number 29 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44992D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 3.17D-07 DEPred=-7.46D-08 R=-4.25D+00 Trust test=-4.25D+00 RLast= 7.13D-03 DXMaxT set to 8.08D-02 ITU= -1 -1 -1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 0 1 ITU= 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00100 0.00187 0.00261 0.00351 0.00368 Eigenvalues --- 0.00459 0.00471 0.00512 0.00535 0.00552 Eigenvalues --- 0.00612 0.00649 0.00723 0.00843 0.00967 Eigenvalues --- 0.01039 0.01086 0.01289 0.01365 0.01481 Eigenvalues --- 0.01490 0.01537 0.01556 0.01592 0.01607 Eigenvalues --- 0.01637 0.01822 0.01941 0.02102 0.02122 Eigenvalues --- 0.02131 0.02144 0.02154 0.02168 0.02175 Eigenvalues --- 0.02186 0.02212 0.02353 0.02428 0.02446 Eigenvalues --- 0.02568 0.02953 0.03069 0.03308 0.03578 Eigenvalues --- 0.03894 0.04023 0.04128 0.04150 0.04198 Eigenvalues --- 0.04260 0.04302 0.04381 0.04552 0.04790 Eigenvalues --- 0.04850 0.04905 0.04927 0.05043 0.05070 Eigenvalues --- 0.05108 0.05116 0.05195 0.05325 0.05472 Eigenvalues --- 0.05532 0.05560 0.05581 0.05618 0.05664 Eigenvalues --- 0.05669 0.05689 0.05696 0.05710 0.05804 Eigenvalues --- 0.05827 0.05832 0.05871 0.05972 0.06009 Eigenvalues --- 0.06037 0.06284 0.06439 0.06741 0.06970 Eigenvalues --- 0.07041 0.07064 0.07079 0.07080 0.07089 Eigenvalues --- 0.07113 0.07123 0.07151 0.07177 0.07202 Eigenvalues --- 0.07264 0.07298 0.07488 0.07562 0.07624 Eigenvalues --- 0.07770 0.07828 0.08273 0.08517 0.08734 Eigenvalues --- 0.09041 0.09367 0.09608 0.09696 0.10046 Eigenvalues --- 0.10416 0.10747 0.11057 0.11380 0.11608 Eigenvalues --- 0.11723 0.12787 0.13729 0.15107 0.15277 Eigenvalues --- 0.15894 0.15936 0.15971 0.15981 0.15989 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16010 Eigenvalues --- 0.16010 0.16013 0.16029 0.16069 0.16090 Eigenvalues --- 0.16149 0.16343 0.16410 0.16939 0.17175 Eigenvalues --- 0.17470 0.18779 0.19289 0.19362 0.20195 Eigenvalues --- 0.20647 0.20810 0.21868 0.23185 0.23475 Eigenvalues --- 0.23481 0.23507 0.23567 0.23943 0.24467 Eigenvalues --- 0.24632 0.24892 0.24974 0.24985 0.24998 Eigenvalues --- 0.25005 0.25046 0.25163 0.25861 0.26033 Eigenvalues --- 0.26176 0.26326 0.27109 0.27256 0.27344 Eigenvalues --- 0.28280 0.28510 0.29105 0.29448 0.29508 Eigenvalues --- 0.29837 0.30128 0.30344 0.30521 0.30560 Eigenvalues --- 0.30718 0.30825 0.31107 0.31411 0.31432 Eigenvalues --- 0.31493 0.31830 0.31938 0.32027 0.32127 Eigenvalues --- 0.32434 0.32629 0.33234 0.33468 0.33659 Eigenvalues --- 0.33697 0.33778 0.33817 0.34001 0.34019 Eigenvalues --- 0.34026 0.34104 0.34134 0.34155 0.34159 Eigenvalues --- 0.34209 0.34222 0.34242 0.34253 0.34258 Eigenvalues --- 0.34277 0.34278 0.34290 0.34313 0.34324 Eigenvalues --- 0.34331 0.34336 0.34380 0.34385 0.34402 Eigenvalues --- 0.34410 0.34439 0.34451 0.34471 0.34483 Eigenvalues --- 0.34497 0.34526 0.34578 0.34620 0.34653 Eigenvalues --- 0.34799 0.34854 0.34875 0.34888 0.34921 Eigenvalues --- 0.34929 0.34965 0.35199 0.35480 0.35659 Eigenvalues --- 0.36825 0.37124 0.38049 0.38556 0.39696 Eigenvalues --- 0.40274 0.42190 0.42453 0.43070 0.44139 Eigenvalues --- 0.44404 0.45177 0.45687 0.46339 0.46676 Eigenvalues --- 0.46753 0.47089 0.47882 0.54392 0.56785 Eigenvalues --- 0.58996 0.60294 0.68595 0.99658 1.03025 Eigenvalues --- 1.05174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.12529775D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75205 -0.70140 -0.41056 0.30162 0.05828 Iteration 1 RMS(Cart)= 0.00089694 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82527 0.00000 0.00001 0.00000 0.00001 2.82528 R2 2.82889 0.00002 0.00004 0.00003 0.00007 2.82895 R3 2.84369 -0.00001 -0.00006 0.00001 -0.00005 2.84364 R4 3.92659 -0.00001 0.00003 -0.00002 0.00001 3.92660 R5 2.80055 0.00000 0.00001 -0.00002 0.00000 2.80055 R6 2.82071 0.00001 0.00005 0.00001 0.00006 2.82076 R7 2.81652 0.00001 0.00003 -0.00001 0.00001 2.81654 R8 4.22093 -0.00001 0.00006 0.00009 0.00016 4.22108 R9 2.50460 -0.00001 0.00001 -0.00002 -0.00002 2.50459 R10 3.42248 0.00000 -0.00003 -0.00002 -0.00006 3.42243 R11 2.52646 0.00000 -0.00004 0.00000 -0.00004 2.52642 R12 3.39527 -0.00001 0.00001 -0.00002 -0.00001 3.39525 R13 2.67285 -0.00002 -0.00002 -0.00002 -0.00003 2.67281 R14 2.66047 0.00001 0.00003 0.00000 0.00003 2.66049 R15 2.62281 0.00001 0.00001 0.00001 0.00001 2.62282 R16 2.84255 0.00000 0.00000 0.00001 0.00000 2.84255 R17 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R18 2.64674 0.00000 -0.00001 0.00000 -0.00001 2.64673 R19 2.62454 0.00001 0.00001 0.00001 0.00002 2.62456 R20 2.85182 0.00000 0.00000 0.00000 0.00000 2.85182 R21 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R22 2.64384 0.00000 -0.00001 0.00000 -0.00001 2.64383 R23 2.85698 0.00000 -0.00003 -0.00001 -0.00004 2.85694 R24 2.06809 0.00000 -0.00002 0.00001 -0.00001 2.06808 R25 2.07359 0.00000 0.00000 0.00000 0.00001 2.07360 R26 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R27 2.89111 0.00000 0.00002 0.00000 0.00002 2.89113 R28 2.89579 0.00000 0.00002 -0.00002 0.00000 2.89579 R29 2.06388 0.00000 0.00000 0.00000 0.00001 2.06388 R30 2.08274 0.00000 -0.00001 0.00000 -0.00001 2.08274 R31 2.90513 0.00000 -0.00001 0.00000 -0.00001 2.90512 R32 2.07146 0.00000 0.00000 0.00000 0.00001 2.07147 R33 2.06857 0.00000 0.00000 0.00000 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0.00006 -0.00006 -3.08339 D272 -0.99853 0.00000 -0.00009 0.00006 -0.00003 -0.99856 D273 -3.08054 0.00001 -0.00010 0.00008 -0.00001 -3.08055 D274 -0.99579 0.00000 -0.00011 0.00007 -0.00004 -0.99583 D275 1.08901 0.00000 -0.00009 0.00007 -0.00001 1.08900 D276 -3.13089 0.00000 0.00011 -0.00006 0.00006 -3.13083 D277 0.00760 0.00000 0.00022 -0.00005 0.00017 0.00777 D278 0.62296 0.00000 -0.00019 0.00002 -0.00017 0.62279 D279 2.68266 0.00000 -0.00019 0.00003 -0.00016 2.68250 D280 -1.46183 0.00000 -0.00018 0.00004 -0.00014 -1.46197 D281 -3.11452 0.00000 -0.00006 0.00002 -0.00005 -3.11456 D282 -1.02498 0.00000 -0.00006 0.00002 -0.00004 -1.02502 D283 1.08152 0.00000 -0.00006 0.00001 -0.00005 1.08148 D284 -1.09151 0.00000 -0.00008 0.00002 -0.00005 -1.09156 D285 0.99803 0.00000 -0.00007 0.00003 -0.00004 0.99798 D286 3.10453 0.00000 -0.00007 0.00002 -0.00005 3.10448 D287 1.07592 0.00000 -0.00007 0.00003 -0.00005 1.07588 D288 -3.11773 0.00000 -0.00007 0.00003 -0.00004 -3.11777 D289 -1.01122 0.00000 -0.00007 0.00002 -0.00005 -1.01127 D290 -1.05021 0.00000 0.00006 0.00001 0.00006 -1.05015 D291 1.06214 0.00000 0.00005 0.00001 0.00006 1.06220 D292 -3.13454 0.00000 0.00006 0.00001 0.00007 -3.13447 D293 -3.10494 0.00000 0.00007 0.00002 0.00009 -3.10484 D294 -0.99258 0.00000 0.00007 0.00003 0.00009 -0.99249 D295 1.09392 0.00000 0.00008 0.00003 0.00010 1.09402 D296 1.00748 0.00000 0.00006 0.00002 0.00007 1.00755 D297 3.11983 0.00000 0.00005 0.00002 0.00007 3.11990 D298 -1.07685 0.00000 0.00006 0.00002 0.00008 -1.07677 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007202 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-4.949907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 14:28:40 2015, MaxMem= 5426380800 cpu: 7.9 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.42D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.607606 -0.481759 -1.035992 2 7 0 -1.496916 -2.666700 0.491517 3 8 0 -0.153567 1.073401 1.128543 4 8 0 -2.524095 -0.210765 1.502808 5 6 0 -0.435923 2.131388 0.381854 6 6 0 -0.178222 3.416769 0.912790 7 6 0 -0.437271 4.539370 0.138819 8 1 0 -0.240178 5.522709 0.563876 9 6 0 -0.949639 4.450875 -1.161680 10 6 0 -1.204820 3.181950 -1.665305 11 1 0 -1.612757 3.079490 -2.670477 12 6 0 -0.969964 2.023820 -0.916351 13 6 0 0.320598 3.525873 2.327688 14 1 0 1.184959 2.878315 2.504381 15 1 0 -0.452452 3.200998 3.035446 16 6 0 -1.080908 -1.709176 -1.746396 17 6 0 -0.920296 -2.936214 -0.846824 18 1 0 0.593369 4.557486 2.570906 19 6 0 -1.206476 5.694947 -1.976392 20 1 0 -1.851044 6.398568 -1.436904 21 1 0 -1.695129 5.455630 -2.926222 22 1 0 -0.273243 6.223352 -2.206481 23 6 0 -1.383791 0.702184 -1.522695 24 1 0 -1.274452 0.759750 -2.614042 25 1 0 -2.439786 0.503621 -1.318129 26 6 0 0.834091 -0.301037 -1.427454 27 1 0 1.473117 -0.629325 -0.609938 28 1 0 1.008452 0.766054 -1.566491 29 6 0 1.072882 -1.108146 -2.716751 30 1 0 1.860265 -1.847105 -2.550893 31 1 0 1.401202 -0.461193 -3.533873 32 6 0 -0.272088 -1.780627 -3.045975 33 1 0 -0.155762 -2.812446 -3.389457 34 1 0 -0.795549 -1.236475 -3.837688 35 1 0 -2.146838 -1.579666 -1.945982 36 1 0 -1.472265 -3.765155 -1.318941 37 6 0 0.512695 -3.403311 -0.543967 38 1 0 0.895487 -4.032796 -1.351163 39 1 0 1.194760 -2.561304 -0.433333 40 6 0 0.414133 -4.138371 0.803044 41 1 0 0.488022 -5.222165 0.678852 42 1 0 1.210723 -3.814518 1.473957 43 6 0 -0.960223 -3.756403 1.359051 44 1 0 -0.930542 -3.405689 2.389905 45 1 0 -1.647618 -4.610997 1.292489 46 6 0 -2.982720 -2.768856 0.549705 47 1 0 -3.289154 -3.686528 0.026706 48 1 0 -3.216732 -2.905003 1.611688 49 6 0 -3.780430 -1.596281 0.055897 50 6 0 -4.786633 -1.734846 -0.899169 51 1 0 -4.942642 -2.705138 -1.369043 52 6 0 -5.598609 -0.658063 -1.251136 53 6 0 -5.381678 0.563122 -0.603020 54 1 0 -6.011378 1.413703 -0.860129 55 6 0 -4.380125 0.742945 0.348980 56 6 0 -3.554800 -0.353306 0.663347 57 6 0 -6.704632 -0.810911 -2.266862 58 1 0 -6.487887 -1.617254 -2.974945 59 1 0 -6.849013 0.111614 -2.838764 60 1 0 -7.660718 -1.046289 -1.782944 61 6 0 -4.131695 2.071610 1.009315 62 1 0 -4.148431 1.975192 2.100424 63 1 0 -4.887500 2.804691 0.712047 64 1 0 -3.144024 2.464805 0.742424 65 8 0 0.303619 -1.366673 2.118378 66 6 0 1.084018 -0.819296 3.118883 67 6 0 2.237935 0.057750 2.619768 68 8 0 2.818825 0.864205 3.308358 69 8 0 2.614593 -0.234651 1.369455 70 6 0 3.716724 0.490590 0.838914 71 6 0 4.291724 -0.366142 -0.284505 72 8 0 3.835851 -1.411545 -0.675217 73 8 0 5.379956 0.216571 -0.778727 74 6 0 6.079364 -0.431322 -1.874017 75 1 0 5.324390 -0.902575 -2.509731 76 6 0 6.789478 0.678587 -2.626981 77 1 0 7.317858 0.258227 -3.488169 78 1 0 6.073697 1.422625 -2.988024 79 1 0 7.519666 1.177118 -1.981324 80 6 0 7.024299 -1.484045 -1.316019 81 1 0 7.759469 -1.021849 -0.649012 82 1 0 6.474332 -2.250941 -0.763936 83 1 0 7.559062 -1.970003 -2.138265 84 13 0 -0.836379 -0.600873 1.025807 85 6 0 0.264824 -0.065940 4.168200 86 1 0 0.893926 0.277181 4.993468 87 1 0 -0.223515 0.799443 3.710485 88 1 0 -0.502383 -0.740152 4.561134 89 6 0 3.298061 1.879368 0.359572 90 1 0 2.484745 1.814177 -0.366407 91 1 0 2.951141 2.466672 1.210987 92 1 0 4.151017 2.387343 -0.096270 93 1 0 1.606338 -1.649357 3.628588 94 1 0 4.488803 0.588258 1.610288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1031890 0.0601334 0.0527199 Leave Link 202 at Sun May 3 14:28:40 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.1487925917 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151488866 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.0336437052 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5213 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.61D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 399 GePol: Fraction of low-weight points (<1% of avg) = 7.65% GePol: Cavity surface area = 668.347 Ang**2 GePol: Cavity volume = 858.734 Ang**3 Leave Link 301 at Sun May 3 14:28:40 2015, MaxMem= 5426380800 cpu: 1.5 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 776 782 NAtAll= 94 94. Leave Link 302 at Sun May 3 14:28:43 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 14:28:43 2015, MaxMem= 5426380800 cpu: 2.7 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 14:28:46 2015, MaxMem= 5426380800 cpu: 38.6 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62734642999 DIIS: error= 4.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62734642999 IErMin= 1 ErrMin= 4.71D-05 ErrMax= 4.71D-05 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=4.22D-04 OVMax= 2.90D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.26D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735031394 Delta-E= -0.000003883948 Rises=F Damp=F DIIS: error= 9.53D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62735031394 IErMin= 2 ErrMin= 9.53D-06 ErrMax= 9.53D-06 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 2.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D+00 0.119D+01 Coeff: -0.193D+00 0.119D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=1.35D-04 DE=-3.88D-06 OVMax= 9.25D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 1.00D+00 1.19D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735057587 Delta-E= -0.000000261933 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62735057587 IErMin= 3 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 9.90D-09 BMatP= 9.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-01 0.252D+00 0.803D+00 Coeff: -0.546D-01 0.252D+00 0.803D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=3.79D-05 DE=-2.62D-07 OVMax= 2.80D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.51D-07 CP: 1.00D+00 1.20D+00 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735058545 Delta-E= -0.000000009577 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62735058545 IErMin= 4 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 9.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.118D+00 0.445D+00 0.662D+00 Coeff: 0.112D-01-0.118D+00 0.445D+00 0.662D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=3.66D-05 DE=-9.58D-09 OVMax= 1.71D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 8.17D-08 CP: 1.00D+00 1.20D+00 1.21D+00 8.25D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735059076 Delta-E= -0.000000005313 Rises=F Damp=F DIIS: error= 3.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62735059076 IErMin= 5 ErrMin= 3.92D-07 ErrMax= 3.92D-07 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 5.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-02-0.604D-01 0.105D+00 0.235D+00 0.713D+00 Coeff: 0.768D-02-0.604D-01 0.105D+00 0.235D+00 0.713D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=3.50D-06 DE=-5.31D-09 OVMax= 3.27D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.21D+00 1.24D+00 8.37D-01 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735059096 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62735059096 IErMin= 6 ErrMin= 2.02D-07 ErrMax= 2.02D-07 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.721D-02-0.276D-01-0.484D-02 0.321D+00 0.718D+00 Coeff: 0.152D-02-0.721D-02-0.276D-01-0.484D-02 0.321D+00 0.718D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=1.74D-06 DE=-1.93D-10 OVMax= 1.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.51D-09 CP: 1.00D+00 1.21D+00 1.24D+00 8.56D-01 1.11D+00 CP: 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735059104 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62735059104 IErMin= 7 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 4.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.554D-02-0.266D-01-0.349D-01 0.334D-01 0.308D+00 Coeff-Com: 0.715D+00 Coeff: -0.431D-03 0.554D-02-0.266D-01-0.349D-01 0.334D-01 0.308D+00 Coeff: 0.715D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=8.64D-09 MaxDP=1.87D-06 DE=-8.73D-11 OVMax= 6.84D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 3.36D-09 CP: 1.00D+00 1.21D+00 1.24D+00 8.61D-01 1.16D+00 CP: 1.19D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735059107 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62735059107 IErMin= 8 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 6.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03 0.335D-02-0.780D-02-0.142D-01-0.268D-01 0.361D-01 Coeff-Com: 0.285D+00 0.724D+00 Coeff: -0.381D-03 0.335D-02-0.780D-02-0.142D-01-0.268D-01 0.361D-01 Coeff: 0.285D+00 0.724D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=3.32D-07 DE=-2.18D-11 OVMax= 3.26D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735059 A.U. after 8 cycles Convg = 0.3042D-08 -V/T = 2.0049 KE= 2.230698404933D+03 PE=-1.875599374590D+04 EE= 7.526634346674D+03 Leave Link 502 at Sun May 3 14:35:01 2015, MaxMem= 5426380800 cpu: 4437.6 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 219 Leave Link 701 at Sun May 3 14:35:19 2015, MaxMem= 5426380800 cpu: 219.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 14:35:19 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 14:38:41 2015, MaxMem= 5426380800 cpu: 2421.4 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.71163445D-01-1.93908657D+00-3.47340025D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000015471 -0.000014020 -0.000011531 2 7 -0.000015589 0.000003302 -0.000004592 3 8 -0.000009256 0.000005211 -0.000018894 4 8 -0.000014858 0.000012268 -0.000003359 5 6 -0.000001319 0.000000021 -0.000006240 6 6 0.000002892 -0.000012291 -0.000000046 7 6 0.000004418 0.000004150 -0.000000457 8 1 0.000000335 -0.000003068 -0.000004652 9 6 -0.000002049 0.000001217 -0.000010892 10 6 0.000002456 -0.000005274 -0.000001004 11 1 0.000001045 0.000001251 -0.000003856 12 6 0.000004512 0.000001972 -0.000000070 13 6 -0.000003573 -0.000004333 0.000001815 14 1 -0.000002029 -0.000007303 -0.000003053 15 1 0.000004017 -0.000004645 -0.000002995 16 6 0.000002356 0.000002419 0.000006628 17 6 -0.000002613 0.000001996 0.000003224 18 1 0.000002967 -0.000003076 -0.000003424 19 6 0.000001745 -0.000001285 -0.000004716 20 1 0.000002121 -0.000001479 -0.000007091 21 1 0.000000812 0.000000641 -0.000006041 22 1 0.000001319 0.000000008 -0.000006746 23 6 0.000004406 0.000014928 -0.000006562 24 1 -0.000000329 0.000000533 -0.000000746 25 1 0.000000056 -0.000001569 0.000000052 26 6 0.000004795 0.000004986 0.000007373 27 1 -0.000001037 -0.000001356 -0.000004384 28 1 0.000000346 -0.000000543 0.000001745 29 6 -0.000001759 0.000004510 0.000003112 30 1 0.000001468 0.000002882 0.000000896 31 1 -0.000000943 0.000002903 -0.000001564 32 6 -0.000005438 -0.000000295 -0.000002484 33 1 0.000000018 0.000004433 0.000002528 34 1 -0.000000058 0.000004775 0.000000040 35 1 -0.000001297 0.000001187 0.000000187 36 1 -0.000000448 0.000001619 0.000001270 37 6 0.000001189 -0.000000030 0.000003786 38 1 -0.000002319 0.000003493 0.000003105 39 1 -0.000001096 0.000001339 -0.000000894 40 6 -0.000001781 0.000002997 0.000005677 41 1 -0.000000393 0.000000130 0.000004479 42 1 -0.000002785 0.000000959 0.000004650 43 6 -0.000000860 -0.000008586 0.000008006 44 1 -0.000001065 0.000000904 0.000003829 45 1 -0.000000857 0.000000063 0.000005361 46 6 0.000005629 0.000001828 0.000000650 47 1 -0.000000066 0.000001218 0.000003046 48 1 -0.000000800 -0.000002608 0.000003279 49 6 -0.000004904 -0.000001293 -0.000000465 50 6 -0.000001251 -0.000001495 0.000003039 51 1 -0.000000051 0.000000111 0.000002357 52 6 0.000001871 0.000002422 0.000000132 53 6 0.000000728 -0.000001443 -0.000000351 54 1 0.000000854 -0.000002154 -0.000002388 55 6 0.000000149 -0.000005680 0.000000432 56 6 0.000007878 -0.000009537 0.000006089 57 6 -0.000000805 -0.000001002 -0.000000070 58 1 0.000000055 0.000000041 0.000000235 59 1 0.000000177 -0.000000162 -0.000000344 60 1 -0.000000041 -0.000000054 0.000000037 61 6 0.000004282 -0.000005076 -0.000005173 62 1 -0.000000827 -0.000003600 0.000000406 63 1 0.000000911 -0.000003498 -0.000002646 64 1 -0.000001205 -0.000003085 0.000000012 65 8 0.000012426 -0.000034484 -0.000004514 66 6 -0.000025133 0.000011205 -0.000011084 67 6 0.000018593 0.000003676 0.000022146 68 8 -0.000001641 -0.000004004 -0.000014525 69 8 0.000002708 -0.000002472 -0.000001149 70 6 -0.000006082 0.000000641 0.000010613 71 6 -0.000000319 -0.000004578 -0.000006269 72 8 -0.000002278 0.000004085 0.000005812 73 8 0.000005674 0.000006579 -0.000002675 74 6 -0.000001817 0.000006383 0.000006044 75 1 -0.000001348 0.000003011 0.000000147 76 6 -0.000002233 0.000000661 -0.000001792 77 1 0.000000516 0.000005702 -0.000001647 78 1 0.000000037 0.000004935 -0.000003435 79 1 -0.000000542 0.000004584 -0.000001471 80 6 -0.000000680 0.000000882 -0.000001142 81 1 -0.000000965 0.000003577 0.000001593 82 1 -0.000001408 0.000004102 0.000002951 83 1 -0.000002301 0.000005633 0.000002594 84 13 0.000034548 0.000015552 0.000033551 85 6 0.000003744 -0.000007698 0.000010553 86 1 -0.000003249 -0.000004018 -0.000002510 87 1 -0.000001606 -0.000002157 0.000000827 88 1 -0.000000507 -0.000004274 0.000001275 89 6 -0.000008546 -0.000000891 0.000001139 90 1 0.000003350 0.000000479 -0.000004028 91 1 0.000003010 -0.000001092 -0.000003277 92 1 0.000006378 0.000003415 -0.000003002 93 1 0.000001197 -0.000001268 0.000006275 94 1 0.000001843 -0.000001040 -0.000002743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034548 RMS 0.000006237 Leave Link 716 at Sun May 3 14:38:41 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048364 RMS 0.000003587 Search for a local minimum. Step number 30 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35867D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= 4.48D-07 DEPred=-4.95D-08 R=-9.06D+00 Trust test=-9.06D+00 RLast= 6.06D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 0 ITU= 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00104 0.00164 0.00260 0.00340 0.00377 Eigenvalues --- 0.00454 0.00470 0.00509 0.00535 0.00540 Eigenvalues --- 0.00607 0.00653 0.00725 0.00849 0.00968 Eigenvalues --- 0.01036 0.01060 0.01268 0.01353 0.01482 Eigenvalues --- 0.01501 0.01538 0.01556 0.01598 0.01607 Eigenvalues --- 0.01639 0.01803 0.01940 0.02103 0.02121 Eigenvalues --- 0.02131 0.02146 0.02154 0.02168 0.02176 Eigenvalues --- 0.02186 0.02218 0.02350 0.02427 0.02453 Eigenvalues --- 0.02564 0.02946 0.03095 0.03308 0.03579 Eigenvalues --- 0.03816 0.03988 0.04113 0.04133 0.04187 Eigenvalues --- 0.04251 0.04305 0.04386 0.04573 0.04815 Eigenvalues --- 0.04853 0.04888 0.04924 0.05042 0.05070 Eigenvalues --- 0.05115 0.05128 0.05217 0.05318 0.05475 Eigenvalues --- 0.05525 0.05555 0.05582 0.05614 0.05663 Eigenvalues --- 0.05669 0.05690 0.05697 0.05709 0.05807 Eigenvalues --- 0.05825 0.05832 0.05875 0.05901 0.05988 Eigenvalues --- 0.06034 0.06254 0.06449 0.06759 0.06972 Eigenvalues --- 0.07041 0.07061 0.07078 0.07080 0.07082 Eigenvalues --- 0.07113 0.07123 0.07147 0.07175 0.07205 Eigenvalues --- 0.07264 0.07299 0.07468 0.07501 0.07598 Eigenvalues --- 0.07748 0.07818 0.08284 0.08539 0.08696 Eigenvalues --- 0.09042 0.09337 0.09598 0.09682 0.10024 Eigenvalues --- 0.10365 0.10691 0.11084 0.11410 0.11515 Eigenvalues --- 0.11862 0.12942 0.13814 0.15119 0.15237 Eigenvalues --- 0.15872 0.15925 0.15968 0.15985 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16012 0.16027 0.16043 0.16071 0.16129 Eigenvalues --- 0.16151 0.16191 0.16509 0.17046 0.17171 Eigenvalues --- 0.17267 0.18840 0.19048 0.19357 0.20317 Eigenvalues --- 0.20602 0.20815 0.21728 0.23197 0.23477 Eigenvalues --- 0.23488 0.23501 0.23562 0.23917 0.24472 Eigenvalues --- 0.24691 0.24893 0.24959 0.24988 0.24993 Eigenvalues --- 0.25007 0.25048 0.25200 0.25901 0.26136 Eigenvalues --- 0.26217 0.26408 0.27094 0.27265 0.27267 Eigenvalues --- 0.28224 0.28516 0.28895 0.29116 0.29444 Eigenvalues --- 0.29709 0.30100 0.30361 0.30529 0.30553 Eigenvalues --- 0.30738 0.30805 0.31099 0.31392 0.31423 Eigenvalues --- 0.31494 0.31932 0.31951 0.32028 0.32038 Eigenvalues --- 0.32465 0.32556 0.33078 0.33470 0.33612 Eigenvalues --- 0.33691 0.33778 0.33812 0.34002 0.34026 Eigenvalues --- 0.34050 0.34104 0.34151 0.34156 0.34159 Eigenvalues --- 0.34209 0.34223 0.34242 0.34253 0.34259 Eigenvalues --- 0.34267 0.34277 0.34281 0.34296 0.34316 Eigenvalues --- 0.34325 0.34338 0.34381 0.34396 0.34403 Eigenvalues --- 0.34415 0.34431 0.34440 0.34472 0.34483 Eigenvalues --- 0.34497 0.34534 0.34580 0.34610 0.34650 Eigenvalues --- 0.34810 0.34854 0.34874 0.34889 0.34921 Eigenvalues --- 0.34928 0.34961 0.35296 0.35351 0.35599 Eigenvalues --- 0.36004 0.37446 0.38020 0.38502 0.39623 Eigenvalues --- 0.40218 0.42392 0.42531 0.43056 0.44085 Eigenvalues --- 0.44187 0.45067 0.45560 0.46342 0.46680 Eigenvalues --- 0.46762 0.47105 0.47655 0.54262 0.56518 Eigenvalues --- 0.58914 0.59248 0.65284 0.99642 1.02605 Eigenvalues --- 1.05623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.37755707D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.59202 -0.42978 -0.61787 0.48175 -0.02613 Iteration 1 RMS(Cart)= 0.00047136 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82528 0.00000 0.00001 0.00000 0.00002 2.82529 R2 2.82895 0.00001 0.00004 0.00002 0.00007 2.82902 R3 2.84364 0.00000 -0.00004 0.00002 -0.00002 2.84362 R4 3.92660 -0.00001 -0.00001 -0.00002 -0.00003 3.92657 R5 2.80055 0.00000 0.00001 0.00000 0.00001 2.80056 R6 2.82076 0.00000 0.00005 0.00000 0.00004 2.82081 R7 2.81654 0.00000 0.00002 0.00001 0.00003 2.81657 R8 4.22108 -0.00001 -0.00008 -0.00003 -0.00011 4.22097 R9 2.50459 -0.00001 0.00000 -0.00001 -0.00001 2.50458 R10 3.42243 0.00001 0.00000 0.00001 0.00001 3.42244 R11 2.52642 0.00000 -0.00001 0.00000 -0.00001 2.52641 R12 3.39525 -0.00001 -0.00002 -0.00001 -0.00003 3.39523 R13 2.67281 -0.00001 -0.00003 0.00000 -0.00003 2.67278 R14 2.66049 0.00000 0.00002 0.00000 0.00002 2.66052 R15 2.62282 0.00000 0.00002 0.00000 0.00002 2.62284 R16 2.84255 0.00000 0.00000 0.00000 0.00001 2.84256 R17 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R18 2.64673 0.00000 -0.00001 0.00000 -0.00001 2.64672 R19 2.62456 0.00001 0.00001 0.00000 0.00002 2.62458 R20 2.85182 0.00000 0.00000 0.00000 0.00000 2.85182 R21 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R22 2.64383 0.00000 -0.00001 0.00000 -0.00001 2.64382 R23 2.85694 0.00000 -0.00002 0.00000 -0.00001 2.85693 R24 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R25 2.07360 0.00000 0.00001 0.00000 0.00001 2.07361 R26 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R27 2.89113 0.00000 0.00000 0.00001 0.00001 2.89114 R28 2.89579 0.00000 0.00000 0.00000 -0.00001 2.89578 R29 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R30 2.08274 0.00000 -0.00001 0.00000 -0.00001 2.08273 R31 2.90512 0.00000 -0.00002 0.00001 0.00000 2.90512 R32 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R33 2.06857 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00017 0.00017 -0.99839 D273 -3.08055 0.00000 0.00006 0.00015 0.00022 -3.08034 D274 -0.99583 0.00000 0.00001 0.00015 0.00016 -0.99567 D275 1.08900 0.00000 0.00005 0.00015 0.00020 1.08919 D276 -3.13083 0.00000 0.00007 -0.00003 0.00004 -3.13079 D277 0.00777 0.00000 0.00009 -0.00005 0.00004 0.00781 D278 0.62279 0.00000 -0.00007 0.00001 -0.00006 0.62273 D279 2.68250 0.00000 -0.00005 0.00001 -0.00004 2.68246 D280 -1.46197 0.00000 -0.00005 0.00000 -0.00005 -1.46202 D281 -3.11456 0.00000 0.00003 0.00004 0.00007 -3.11449 D282 -1.02502 0.00000 0.00004 0.00003 0.00007 -1.02495 D283 1.08148 0.00000 0.00002 0.00003 0.00006 1.08154 D284 -1.09156 0.00000 0.00003 0.00004 0.00007 -1.09149 D285 0.99798 0.00000 0.00004 0.00003 0.00007 0.99805 D286 3.10448 0.00000 0.00002 0.00004 0.00006 3.10454 D287 1.07588 0.00000 0.00002 0.00005 0.00007 1.07595 D288 -3.11777 0.00000 0.00003 0.00004 0.00007 -3.11770 D289 -1.01127 0.00000 0.00002 0.00004 0.00006 -1.01121 D290 -1.05015 0.00000 0.00006 0.00002 0.00008 -1.05007 D291 1.06220 0.00000 0.00007 0.00002 0.00009 1.06229 D292 -3.13447 0.00000 0.00008 0.00002 0.00009 -3.13437 D293 -3.10484 0.00000 0.00009 0.00000 0.00009 -3.10476 D294 -0.99249 0.00000 0.00009 0.00000 0.00009 -0.99240 D295 1.09402 0.00000 0.00010 0.00000 0.00010 1.09412 D296 1.00755 0.00000 0.00007 -0.00001 0.00007 1.00762 D297 3.11990 0.00000 0.00008 -0.00001 0.00007 3.11998 D298 -1.07677 0.00000 0.00009 -0.00001 0.00008 -1.07669 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003429 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-2.787722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 14:38:42 2015, MaxMem= 5426380800 cpu: 7.8 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.70D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.607609 -0.481608 -1.035874 2 7 0 -1.497178 -2.666411 0.491765 3 8 0 -0.153632 1.073590 1.128743 4 8 0 -2.524348 -0.210287 1.502608 5 6 0 -0.435454 2.131587 0.381874 6 6 0 -0.177182 3.416912 0.912623 7 6 0 -0.435681 4.539512 0.138450 8 1 0 -0.238127 5.522825 0.563353 9 6 0 -0.948016 4.451050 -1.162058 10 6 0 -1.203741 3.182158 -1.665511 11 1 0 -1.611630 3.079731 -2.670706 12 6 0 -0.969469 2.024045 -0.916359 13 6 0 0.321641 3.526017 2.327524 14 1 0 1.185447 2.877790 2.504484 15 1 0 -0.451741 3.202003 3.035325 16 6 0 -1.081099 -1.709006 -1.746203 17 6 0 -0.920551 -2.936008 -0.846560 18 1 0 0.595229 4.557480 2.570460 19 6 0 -1.204265 5.695115 -1.976967 20 1 0 -1.849063 6.398829 -1.437871 21 1 0 -1.692425 5.455815 -2.927055 22 1 0 -0.270848 6.223410 -2.206552 23 6 0 -1.383720 0.702459 -1.522502 24 1 0 -1.274607 0.759914 -2.613878 25 1 0 -2.439701 0.504069 -1.317708 26 6 0 0.834060 -0.301043 -1.427465 27 1 0 1.473107 -0.629154 -0.609898 28 1 0 1.008472 0.765998 -1.566784 29 6 0 1.072780 -1.108442 -2.716597 30 1 0 1.859955 -1.847579 -2.550540 31 1 0 1.401330 -0.461710 -3.533799 32 6 0 -0.272330 -1.780626 -3.045801 33 1 0 -0.156246 -2.812467 -3.389300 34 1 0 -0.795694 -1.236347 -3.837495 35 1 0 -2.147023 -1.579382 -1.945743 36 1 0 -1.472526 -3.764967 -1.318632 37 6 0 0.512430 -3.403080 -0.543628 38 1 0 0.895355 -4.032488 -1.350821 39 1 0 1.194435 -2.561045 -0.432855 40 6 0 0.413812 -4.138180 0.803339 41 1 0 0.487579 -5.221980 0.679097 42 1 0 1.210461 -3.814455 1.474251 43 6 0 -0.960507 -3.756103 1.359364 44 1 0 -0.930776 -3.405279 2.390176 45 1 0 -1.647951 -4.610657 1.292886 46 6 0 -2.982997 -2.768564 0.549974 47 1 0 -3.289423 -3.686312 0.027108 48 1 0 -3.216996 -2.904556 1.611981 49 6 0 -3.780710 -1.596079 0.055977 50 6 0 -4.786927 -1.734808 -0.899049 51 1 0 -4.942955 -2.705184 -1.368744 52 6 0 -5.598893 -0.658079 -1.251218 53 6 0 -5.381922 0.563232 -0.603358 54 1 0 -6.011596 1.413784 -0.860629 55 6 0 -4.380339 0.743214 0.348584 56 6 0 -3.555054 -0.352994 0.663186 57 6 0 -6.704916 -0.811104 -2.266916 58 1 0 -6.488389 -1.617883 -2.974568 59 1 0 -6.848979 0.111166 -2.839309 60 1 0 -7.661102 -1.045924 -1.782925 61 6 0 -4.131739 2.072023 1.008559 62 1 0 -4.148120 1.975861 2.099692 63 1 0 -4.887617 2.805049 0.711343 64 1 0 -3.144134 2.465137 0.741271 65 8 0 0.303019 -1.366434 2.118888 66 6 0 1.083626 -0.818773 3.119106 67 6 0 2.237409 0.058180 2.619620 68 8 0 2.818188 0.864963 3.307925 69 8 0 2.614240 -0.234787 1.369478 70 6 0 3.716487 0.490187 0.838783 71 6 0 4.291438 -0.366917 -0.284385 72 8 0 3.835507 -1.412396 -0.674820 73 8 0 5.379715 0.215583 -0.778740 74 6 0 6.079097 -0.432619 -1.873875 75 1 0 5.324100 -0.904017 -2.509455 76 6 0 6.789245 0.677080 -2.627111 77 1 0 7.317550 0.256504 -3.488239 78 1 0 6.073488 1.421086 -2.988271 79 1 0 7.519495 1.175711 -1.981601 80 6 0 7.024002 -1.485234 -1.315617 81 1 0 7.759142 -1.022904 -0.648671 82 1 0 6.474004 -2.252015 -0.763408 83 1 0 7.558805 -1.971346 -2.137748 84 13 0 -0.836617 -0.600611 1.025886 85 6 0 0.264608 -0.065206 4.168399 86 1 0 0.893848 0.278037 4.993524 87 1 0 -0.223747 0.800135 3.710616 88 1 0 -0.502565 -0.739316 4.561569 89 6 0 3.298009 1.878901 0.359123 90 1 0 2.484580 1.813653 -0.366723 91 1 0 2.951263 2.466460 1.210431 92 1 0 4.150950 2.386668 -0.096970 93 1 0 1.606054 -1.648716 3.628891 94 1 0 4.488534 0.587939 1.610183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1031881 0.0601357 0.0527212 Leave Link 202 at Sun May 3 14:38:43 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.2023084065 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151516917 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.0871567148 Hartrees. No density basis found on file 724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5214 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 402 GePol: Fraction of low-weight points (<1% of avg) = 7.71% GePol: Cavity surface area = 668.331 Ang**2 GePol: Cavity volume = 858.714 Ang**3 Leave Link 301 at Sun May 3 14:38:43 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 776 782 NAtAll= 94 94. Leave Link 302 at Sun May 3 14:38:45 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 14:38:46 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 14:38:49 2015, MaxMem= 5426380800 cpu: 38.3 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62734869688 DIIS: error= 2.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62734869688 IErMin= 1 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 8.66D-07 BMatP= 8.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=1.64D-04 OVMax= 1.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735012909 Delta-E= -0.000001432205 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2241.62735012909 IErMin= 2 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 8.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D+00 0.117D+01 Coeff: -0.174D+00 0.117D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=7.26D-07 MaxDP=6.05D-05 DE=-1.43D-06 OVMax= 4.55D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 4.11D-07 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735021708 Delta-E= -0.000000087994 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2241.62735021708 IErMin= 3 ErrMin= 4.48D-06 ErrMax= 4.48D-06 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 3.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-01 0.513D+00 0.580D+00 Coeff: -0.923D-01 0.513D+00 0.580D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.11D-05 DE=-8.80D-08 OVMax= 2.92D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.18D+00 9.22D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735022658 Delta-E= -0.000000009501 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2241.62735022658 IErMin= 4 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-02-0.102D+00 0.276D+00 0.819D+00 Coeff: 0.713D-02-0.102D+00 0.276D+00 0.819D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.70D-05 DE=-9.50D-09 OVMax= 9.18D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 5.01D-08 CP: 1.00D+00 1.19D+00 1.06D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735022900 Delta-E= -0.000000002414 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2241.62735022900 IErMin= 5 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-02-0.679D-01 0.759D-01 0.309D+00 0.675D+00 Coeff: 0.768D-02-0.679D-01 0.759D-01 0.309D+00 0.675D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=4.02D-06 DE=-2.41D-09 OVMax= 2.05D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.19D+00 1.10D+00 1.02D+00 9.77D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735022913 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2241.62735022913 IErMin= 6 ErrMin= 9.47D-08 ErrMax= 9.47D-08 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.105D-01-0.165D-01-0.168D-01 0.274D+00 0.768D+00 Coeff: 0.189D-02-0.105D-01-0.165D-01-0.168D-01 0.274D+00 0.768D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.16D-06 DE=-1.31D-10 OVMax= 1.21D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 1.19D+00 1.10D+00 1.05D+00 1.07D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735022924 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2241.62735022924 IErMin= 7 ErrMin= 4.27D-08 ErrMax= 4.27D-08 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 2.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03 0.538D-02-0.162D-01-0.472D-01 0.820D-02 0.279D+00 Coeff-Com: 0.771D+00 Coeff: -0.335D-03 0.538D-02-0.162D-01-0.472D-01 0.820D-02 0.279D+00 Coeff: 0.771D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=1.50D-06 DE=-1.11D-10 OVMax= 5.89D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 2.32D-09 CP: 1.00D+00 1.19D+00 1.10D+00 1.05D+00 1.13D+00 CP: 1.17D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -2241.62735022928 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2241.62735022928 IErMin= 8 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03 0.344D-02-0.389D-02-0.152D-01-0.322D-01 0.270D-02 Coeff-Com: 0.277D+00 0.768D+00 Coeff: -0.370D-03 0.344D-02-0.389D-02-0.152D-01-0.322D-01 0.270D-02 Coeff: 0.277D+00 0.768D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.07D-09 MaxDP=1.96D-07 DE=-4.55D-11 OVMax= 2.70D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735023 A.U. after 8 cycles Convg = 0.2070D-08 -V/T = 2.0049 KE= 2.230698446477D+03 PE=-1.875610076011D+04 EE= 7.526687806687D+03 Leave Link 502 at Sun May 3 14:44:57 2015, MaxMem= 5426380800 cpu: 4362.4 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 1st derivatives to the gradient. D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 220 Leave Link 701 at Sun May 3 14:45:15 2015, MaxMem= 5426380800 cpu: 218.2 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 14:45:15 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Leave Link 703 at Sun May 3 14:48:36 2015, MaxMem= 5426380800 cpu: 2407.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.71694666D-01-1.93956469D+00-3.47361427D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003419 -0.000001763 -0.000010862 2 7 -0.000008662 -0.000002511 -0.000001935 3 8 -0.000011210 0.000000557 -0.000010840 4 8 -0.000011034 0.000014298 -0.000001462 5 6 0.000007777 -0.000004005 0.000000771 6 6 0.000001756 0.000000375 -0.000002932 7 6 -0.000000112 -0.000001377 -0.000004194 8 1 0.000001194 -0.000002606 -0.000004824 9 6 0.000001255 -0.000000602 -0.000005583 10 6 0.000001072 -0.000000257 -0.000002313 11 1 0.000001097 0.000000908 -0.000004250 12 6 -0.000002215 -0.000002992 -0.000006855 13 6 -0.000000856 -0.000002943 -0.000000430 14 1 -0.000001390 -0.000004677 -0.000003221 15 1 0.000001921 -0.000005241 -0.000000683 16 6 0.000000458 0.000001597 0.000004287 17 6 -0.000000976 0.000003610 0.000002793 18 1 0.000002490 -0.000003251 -0.000003544 19 6 0.000001887 -0.000000851 -0.000005843 20 1 0.000001454 -0.000001363 -0.000006855 21 1 0.000001076 0.000000283 -0.000006140 22 1 0.000001305 -0.000000056 -0.000006526 23 6 0.000003372 0.000005102 0.000002416 24 1 -0.000000978 0.000000390 -0.000001405 25 1 0.000000048 0.000000058 -0.000000886 26 6 -0.000005069 0.000003115 0.000008823 27 1 0.000000463 -0.000002102 -0.000002047 28 1 0.000001866 0.000002128 0.000000523 29 6 0.000000426 0.000003397 -0.000000611 30 1 0.000000911 0.000004934 0.000001217 31 1 -0.000001966 0.000002886 -0.000000667 32 6 -0.000001040 0.000001754 -0.000001999 33 1 -0.000000606 0.000004236 0.000002342 34 1 -0.000000344 0.000004160 -0.000000662 35 1 -0.000000145 0.000000718 0.000000808 36 1 -0.000000338 0.000001845 0.000003338 37 6 -0.000001739 0.000003288 0.000002589 38 1 0.000000183 0.000003569 0.000003221 39 1 -0.000002412 0.000002958 0.000001690 40 6 0.000000607 -0.000004241 0.000004110 41 1 -0.000000961 0.000000934 0.000004206 42 1 0.000000183 0.000001949 0.000004265 43 6 -0.000001838 0.000000878 0.000004517 44 1 0.000000497 -0.000003549 0.000005250 45 1 0.000000219 -0.000000266 0.000006020 46 6 -0.000000720 -0.000000006 0.000003205 47 1 -0.000000035 -0.000000070 0.000003354 48 1 -0.000000776 -0.000002648 0.000003593 49 6 -0.000006064 -0.000000197 -0.000001988 50 6 0.000002014 0.000001484 0.000004508 51 1 -0.000000342 0.000000184 0.000002013 52 6 0.000000381 -0.000002605 0.000000974 53 6 -0.000001232 -0.000001194 -0.000003061 54 1 0.000000776 -0.000002014 -0.000001933 55 6 0.000001700 -0.000002110 -0.000000827 56 6 0.000009532 -0.000012169 0.000008447 57 6 0.000000050 -0.000000592 0.000000307 58 1 -0.000000245 0.000000297 -0.000000023 59 1 0.000000166 0.000000029 -0.000000532 60 1 0.000000022 0.000000059 -0.000000205 61 6 0.000001455 -0.000003262 -0.000003658 62 1 0.000000409 -0.000004566 -0.000000088 63 1 0.000001232 -0.000003509 -0.000002509 64 1 0.000001511 -0.000002892 -0.000002232 65 8 0.000001073 -0.000016433 -0.000002440 66 6 -0.000001709 0.000007001 -0.000007174 67 6 0.000001710 -0.000006276 0.000020216 68 8 -0.000003716 -0.000000261 -0.000004175 69 8 0.000002827 -0.000003690 -0.000006519 70 6 -0.000005263 -0.000003876 0.000004046 71 6 -0.000000421 -0.000001813 -0.000007790 72 8 0.000000622 0.000002459 0.000004679 73 8 -0.000000064 0.000007496 0.000000681 74 6 -0.000001689 0.000004214 0.000001109 75 1 -0.000001579 0.000004621 0.000000384 76 6 -0.000000857 0.000002806 -0.000001917 77 1 -0.000000009 0.000005670 -0.000001104 78 1 -0.000000184 0.000004756 -0.000002608 79 1 -0.000000155 0.000003878 -0.000001356 80 6 -0.000000647 0.000003477 0.000000046 81 1 -0.000000899 0.000003654 0.000001337 82 1 -0.000001324 0.000003178 0.000002709 83 1 -0.000001431 0.000004445 0.000001716 84 13 0.000023732 -0.000001993 0.000018655 85 6 0.000000957 -0.000007064 0.000000730 86 1 0.000000542 -0.000003874 0.000001637 87 1 -0.000000990 -0.000005124 0.000002101 88 1 0.000000354 -0.000004122 0.000002404 89 6 -0.000002535 0.000007154 0.000001100 90 1 0.000001079 0.000000415 -0.000002967 91 1 0.000000972 0.000001271 -0.000003207 92 1 0.000002863 -0.000000672 -0.000002803 93 1 -0.000000573 -0.000000423 0.000005687 94 1 0.000001272 -0.000000365 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023732 RMS 0.000004197 Leave Link 716 at Sun May 3 14:48:36 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015596 RMS 0.000001779 Search for a local minimum. Step number 31 out of a maximum of 564 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17787D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 3.62D-07 DEPred=-2.79D-08 R=-1.30D+01 Trust test=-1.30D+01 RLast= 3.84D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 1 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 0 1 1 1 1 -1 1 0 -1 0 0 Eigenvalues --- 0.00104 0.00160 0.00258 0.00340 0.00378 Eigenvalues --- 0.00443 0.00471 0.00499 0.00520 0.00537 Eigenvalues --- 0.00616 0.00665 0.00724 0.00854 0.00967 Eigenvalues --- 0.01039 0.01039 0.01282 0.01357 0.01483 Eigenvalues --- 0.01497 0.01538 0.01556 0.01594 0.01609 Eigenvalues --- 0.01635 0.01799 0.01940 0.02107 0.02119 Eigenvalues --- 0.02131 0.02145 0.02154 0.02168 0.02174 Eigenvalues --- 0.02183 0.02216 0.02355 0.02428 0.02458 Eigenvalues --- 0.02565 0.02936 0.03105 0.03242 0.03568 Eigenvalues --- 0.03603 0.03951 0.04077 0.04137 0.04182 Eigenvalues --- 0.04237 0.04318 0.04401 0.04574 0.04754 Eigenvalues --- 0.04833 0.04880 0.04930 0.05045 0.05071 Eigenvalues --- 0.05116 0.05130 0.05210 0.05333 0.05486 Eigenvalues --- 0.05540 0.05552 0.05590 0.05622 0.05663 Eigenvalues --- 0.05671 0.05691 0.05698 0.05724 0.05793 Eigenvalues --- 0.05824 0.05831 0.05874 0.05954 0.05992 Eigenvalues --- 0.06067 0.06282 0.06456 0.06753 0.06966 Eigenvalues --- 0.07042 0.07045 0.07076 0.07080 0.07082 Eigenvalues --- 0.07113 0.07123 0.07144 0.07172 0.07206 Eigenvalues --- 0.07264 0.07292 0.07462 0.07493 0.07601 Eigenvalues --- 0.07760 0.07855 0.08291 0.08554 0.08641 Eigenvalues --- 0.09044 0.09288 0.09582 0.09664 0.09960 Eigenvalues --- 0.10191 0.10605 0.11058 0.11317 0.11483 Eigenvalues --- 0.11753 0.12905 0.13796 0.15107 0.15244 Eigenvalues --- 0.15819 0.15923 0.15972 0.15984 0.15994 Eigenvalues --- 0.15996 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16010 0.16010 Eigenvalues --- 0.16012 0.16028 0.16050 0.16057 0.16087 Eigenvalues --- 0.16147 0.16212 0.16515 0.16972 0.17214 Eigenvalues --- 0.17292 0.18808 0.19121 0.19361 0.20178 Eigenvalues --- 0.20589 0.20850 0.21688 0.23158 0.23476 Eigenvalues --- 0.23479 0.23500 0.23569 0.23887 0.24488 Eigenvalues --- 0.24664 0.24933 0.24934 0.24989 0.24992 Eigenvalues --- 0.25013 0.25050 0.25230 0.25638 0.26080 Eigenvalues --- 0.26245 0.26348 0.27082 0.27268 0.27417 Eigenvalues --- 0.28250 0.28525 0.28840 0.29143 0.29454 Eigenvalues --- 0.29644 0.30145 0.30394 0.30527 0.30560 Eigenvalues --- 0.30757 0.30832 0.31213 0.31396 0.31419 Eigenvalues --- 0.31495 0.31574 0.31939 0.32024 0.32035 Eigenvalues --- 0.32460 0.32489 0.32969 0.33470 0.33641 Eigenvalues --- 0.33694 0.33780 0.33815 0.34002 0.34026 Eigenvalues --- 0.34095 0.34104 0.34140 0.34155 0.34160 Eigenvalues --- 0.34209 0.34221 0.34241 0.34253 0.34257 Eigenvalues --- 0.34276 0.34277 0.34283 0.34302 0.34316 Eigenvalues --- 0.34325 0.34346 0.34383 0.34390 0.34403 Eigenvalues --- 0.34414 0.34433 0.34440 0.34472 0.34481 Eigenvalues --- 0.34497 0.34521 0.34586 0.34620 0.34673 Eigenvalues --- 0.34800 0.34854 0.34878 0.34890 0.34921 Eigenvalues --- 0.34929 0.35018 0.35144 0.35450 0.35634 Eigenvalues --- 0.35868 0.37656 0.37861 0.38516 0.39543 Eigenvalues --- 0.40208 0.42161 0.42498 0.43510 0.44130 Eigenvalues --- 0.44530 0.45038 0.45618 0.46373 0.46682 Eigenvalues --- 0.46782 0.47147 0.47638 0.54412 0.55838 Eigenvalues --- 0.58433 0.59365 0.62645 0.99979 1.03026 Eigenvalues --- 1.05299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.22562524D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38279 -0.28241 -0.33313 0.25738 -0.02464 Iteration 1 RMS(Cart)= 0.00017639 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82529 0.00000 0.00001 0.00000 0.00001 2.82530 R2 2.82902 0.00000 0.00002 0.00000 0.00002 2.82904 R3 2.84362 0.00000 0.00000 0.00001 0.00001 2.84363 R4 3.92657 0.00000 -0.00003 -0.00001 -0.00004 3.92653 R5 2.80056 0.00000 0.00000 0.00000 0.00000 2.80056 R6 2.82081 0.00000 0.00002 -0.00001 0.00001 2.82081 R7 2.81657 0.00000 0.00001 -0.00001 0.00000 2.81657 R8 4.22097 0.00000 -0.00010 0.00001 -0.00009 4.22088 R9 2.50458 0.00000 0.00000 0.00000 0.00000 2.50458 R10 3.42244 0.00001 0.00001 0.00002 0.00003 3.42247 R11 2.52641 0.00000 0.00000 0.00000 0.00001 2.52641 R12 3.39523 0.00000 -0.00001 0.00000 -0.00002 3.39521 R13 2.67278 0.00000 -0.00001 0.00001 -0.00001 2.67278 R14 2.66052 0.00000 0.00001 0.00000 0.00000 2.66052 R15 2.62284 0.00000 0.00001 0.00000 0.00000 2.62284 R16 2.84256 0.00000 0.00000 0.00000 0.00000 2.84256 R17 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R18 2.64672 0.00000 -0.00001 0.00000 0.00000 2.64671 R19 2.62458 0.00000 0.00001 0.00000 0.00000 2.62458 R20 2.85182 0.00000 0.00000 0.00000 0.00000 2.85182 R21 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R22 2.64382 0.00000 0.00000 0.00000 0.00000 2.64382 R23 2.85693 0.00000 0.00000 0.00000 0.00000 2.85693 R24 2.06808 0.00000 0.00000 0.00000 0.00001 2.06809 R25 2.07361 0.00000 0.00001 0.00000 0.00000 2.07362 R26 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R27 2.89114 0.00000 0.00000 0.00000 0.00000 2.89114 R28 2.89578 0.00000 -0.00001 -0.00001 -0.00001 2.89577 R29 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R30 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 R31 2.90512 0.00000 0.00000 0.00000 0.00000 2.90511 R32 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R33 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R34 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R35 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R36 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R37 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R38 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 R39 2.90965 0.00000 0.00000 0.00000 0.00000 2.90965 R40 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R41 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R42 2.90891 0.00000 -0.00001 0.00000 -0.00001 2.90890 R43 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R44 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R45 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R46 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R47 2.90577 0.00000 -0.00001 0.00001 0.00000 2.90577 R48 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R49 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R50 2.89313 0.00000 0.00000 -0.00001 -0.00001 2.89312 R51 2.05844 0.00000 0.00000 0.00000 -0.00001 2.05844 R52 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 R53 2.07831 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-3.09736 -0.00001 0.00008 -0.00001 0.00008 -3.09728 D257 -0.04453 0.00000 0.00000 -0.00003 -0.00003 -0.04456 D258 2.74831 0.00000 0.00010 -0.00003 0.00008 2.74839 D259 -1.38794 0.00000 0.00012 -0.00002 0.00010 -1.38784 D260 0.72642 0.00000 0.00010 -0.00002 0.00009 0.72651 D261 0.06623 0.00000 0.00005 -0.00004 0.00001 0.06624 D262 -3.07840 0.00000 0.00004 -0.00005 -0.00001 -3.07841 D263 -2.07080 0.00000 0.00005 -0.00005 -0.00001 -2.07080 D264 1.06776 0.00000 0.00003 -0.00006 -0.00003 1.06773 D265 2.10650 0.00000 0.00004 -0.00006 -0.00002 2.10649 D266 -1.03812 0.00000 0.00002 -0.00007 -0.00004 -1.03816 D267 -0.96849 0.00000 0.00010 0.00002 0.00012 -0.96837 D268 1.11618 0.00000 0.00007 0.00003 0.00010 1.11628 D269 -3.08214 0.00000 0.00008 0.00003 0.00012 -3.08203 D270 1.11527 0.00000 0.00011 0.00002 0.00013 1.11540 D271 -3.08325 0.00000 0.00008 0.00004 0.00012 -3.08314 D272 -0.99839 0.00000 0.00010 0.00003 0.00013 -0.99826 D273 -3.08034 0.00000 0.00012 0.00002 0.00015 -3.08019 D274 -0.99567 0.00000 0.00009 0.00004 0.00013 -0.99555 D275 1.08919 0.00000 0.00011 0.00004 0.00014 1.08933 D276 -3.13079 0.00000 0.00000 -0.00004 -0.00004 -3.13083 D277 0.00781 0.00000 -0.00001 -0.00005 -0.00006 0.00774 D278 0.62273 0.00000 0.00001 0.00003 0.00004 0.62278 D279 2.68246 0.00000 0.00002 0.00002 0.00004 2.68250 D280 -1.46202 0.00000 0.00001 0.00003 0.00004 -1.46198 D281 -3.11449 0.00000 0.00005 0.00003 0.00008 -3.11441 D282 -1.02495 0.00000 0.00005 0.00003 0.00008 -1.02488 D283 1.08154 0.00000 0.00004 0.00003 0.00007 1.08161 D284 -1.09149 0.00000 0.00005 0.00002 0.00008 -1.09141 D285 0.99805 0.00000 0.00005 0.00002 0.00007 0.99812 D286 3.10454 0.00000 0.00004 0.00002 0.00007 3.10461 D287 1.07595 0.00000 0.00005 0.00003 0.00008 1.07603 D288 -3.11770 0.00000 0.00005 0.00003 0.00008 -3.11762 D289 -1.01121 0.00000 0.00004 0.00003 0.00007 -1.01114 D290 -1.05007 0.00000 0.00003 0.00000 0.00003 -1.05003 D291 1.06229 0.00000 0.00004 0.00000 0.00004 1.06233 D292 -3.13437 0.00000 0.00004 0.00000 0.00004 -3.13433 D293 -3.10476 0.00000 0.00003 0.00000 0.00003 -3.10472 D294 -0.99240 0.00000 0.00004 0.00000 0.00004 -0.99236 D295 1.09412 0.00000 0.00004 0.00000 0.00004 1.09416 D296 1.00762 0.00000 0.00003 0.00000 0.00003 1.00765 D297 3.11998 0.00000 0.00003 0.00000 0.00004 3.12001 D298 -1.07669 0.00000 0.00003 0.00000 0.00004 -1.07665 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-9.853552D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.4951 -DE/DX = 0.0 ! ! R2 R(1,23) 1.4971 -DE/DX = 0.0 ! ! R3 R(1,26) 1.5048 -DE/DX = 0.0 ! ! R4 R(1,84) 2.0779 -DE/DX = 0.0 ! ! R5 R(2,17) 1.482 -DE/DX = 0.0 ! ! R6 R(2,43) 1.4927 -DE/DX = 0.0 ! ! R7 R(2,46) 1.4905 -DE/DX = 0.0 ! ! R8 R(2,84) 2.2336 -DE/DX = 0.0 ! ! R9 R(3,5) 1.3254 -DE/DX = 0.0 ! ! R10 R(3,84) 1.8111 -DE/DX = 0.0 ! ! R11 R(4,56) 1.3369 -DE/DX = 0.0 ! ! R12 R(4,84) 1.7967 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4144 -DE/DX = 0.0 ! ! R14 R(5,12) 1.4079 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3879 -DE/DX = 0.0 ! ! R16 R(6,13) 1.5042 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0893 -DE/DX = 0.0 ! ! R18 R(7,9) 1.4006 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3889 -DE/DX = 0.0 ! ! R20 R(9,19) 1.5091 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R22 R(10,12) 1.399 -DE/DX = 0.0 ! ! R23 R(12,23) 1.5118 -DE/DX = 0.0 ! ! R24 R(13,14) 1.0944 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0973 -DE/DX = 0.0 ! ! R26 R(13,18) 1.0944 -DE/DX = 0.0 ! ! R27 R(16,17) 1.5299 -DE/DX = 0.0 ! ! R28 R(16,32) 1.5324 -DE/DX = 0.0 ! ! R29 R(16,35) 1.0922 -DE/DX = 0.0 ! ! R30 R(17,36) 1.1021 -DE/DX = 0.0 ! ! R31 R(17,37) 1.5373 -DE/DX = 0.0 ! ! R32 R(19,20) 1.0962 -DE/DX = 0.0 ! ! R33 R(19,21) 1.0946 -DE/DX = 0.0 ! ! R34 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R35 R(23,24) 1.0983 -DE/DX = 0.0 ! ! R36 R(23,25) 1.0938 -DE/DX = 0.0 ! ! R37 R(26,27) 1.0883 -DE/DX = 0.0 ! ! R38 R(26,28) 1.0901 -DE/DX = 0.0 ! ! R39 R(26,29) 1.5397 -DE/DX = 0.0 ! ! R40 R(29,30) 1.0925 -DE/DX = 0.0 ! ! R41 R(29,31) 1.0927 -DE/DX = 0.0 ! ! R42 R(29,32) 1.5393 -DE/DX = 0.0 ! ! R43 R(32,33) 1.0937 -DE/DX = 0.0 ! ! R44 R(32,34) 1.094 -DE/DX = 0.0 ! ! R45 R(37,38) 1.0929 -DE/DX = 0.0 ! ! R46 R(37,39) 1.0892 -DE/DX = 0.0 ! ! R47 R(37,40) 1.5377 -DE/DX = 0.0 ! ! R48 R(40,41) 1.0934 -DE/DX = 0.0 ! ! R49 R(40,42) 1.0907 -DE/DX = 0.0 ! ! R50 R(40,43) 1.531 -DE/DX = 0.0 ! ! R51 R(43,44) 1.0893 -DE/DX = 0.0 ! ! R52 R(43,45) 1.0988 -DE/DX = 0.0 ! ! R53 R(46,47) 1.0998 -DE/DX = 0.0 ! ! R54 R(46,48) 1.096 -DE/DX = 0.0 ! ! R55 R(46,49) 1.5017 -DE/DX = 0.0 ! ! R56 R(49,50) 1.3942 -DE/DX = 0.0 ! ! R57 R(49,56) 1.4017 -DE/DX = 0.0 ! ! R58 R(50,51) 1.0893 -DE/DX = 0.0 ! ! R59 R(50,52) 1.3938 -DE/DX = 0.0 ! ! R60 R(52,53) 1.3994 -DE/DX = 0.0 ! ! R61 R(52,57) 1.5094 -DE/DX = 0.0 ! ! R62 R(53,54) 1.0891 -DE/DX = 0.0 ! ! R63 R(53,55) 1.3935 -DE/DX = 0.0 ! ! R64 R(55,56) 1.4077 -DE/DX = 0.0 ! ! R65 R(55,61) 1.5044 -DE/DX = 0.0 ! ! R66 R(57,58) 1.0948 -DE/DX = 0.0 ! ! R67 R(57,59) 1.095 -DE/DX = 0.0 ! ! R68 R(57,60) 1.0971 -DE/DX = 0.0 ! ! R69 R(61,62) 1.0955 -DE/DX = 0.0 ! ! R70 R(61,63) 1.0941 -DE/DX = 0.0 ! ! R71 R(61,64) 1.0961 -DE/DX = 0.0 ! ! R72 R(65,66) 1.3819 -DE/DX = 0.0 ! ! R73 R(65,84) 1.755 -DE/DX = 0.0 ! ! R74 R(66,67) 1.5329 -DE/DX = 0.0 ! ! R75 R(66,85) 1.5296 -DE/DX = 0.0 ! ! R76 R(66,93) 1.1053 -DE/DX = 0.0 ! ! R77 R(67,68) 1.2091 -DE/DX = 0.0 ! ! R78 R(67,69) 1.3382 -DE/DX = 0.0 ! ! R79 R(69,70) 1.422 -DE/DX = 0.0 ! ! R80 R(70,71) 1.5254 -DE/DX = 0.0 ! ! R81 R(70,89) 1.5277 -DE/DX = 0.0 ! ! R82 R(70,94) 1.0958 -DE/DX = 0.0 ! ! R83 R(71,72) 1.2055 -DE/DX = 0.0 ! ! R84 R(71,73) 1.3297 -DE/DX = 0.0 ! ! R85 R(73,74) 1.4521 -DE/DX = 0.0 ! ! R86 R(74,75) 1.0937 -DE/DX = 0.0 ! ! R87 R(74,76) 1.5176 -DE/DX = 0.0 ! ! R88 R(74,80) 1.5207 -DE/DX = 0.0 ! ! R89 R(76,77) 1.0943 -DE/DX = 0.0 ! ! R90 R(76,78) 1.0937 -DE/DX = 0.0 ! ! R91 R(76,79) 1.0948 -DE/DX = 0.0 ! ! R92 R(80,81) 1.095 -DE/DX = 0.0 ! ! R93 R(80,82) 1.0933 -DE/DX = 0.0 ! ! R94 R(80,83) 1.0946 -DE/DX = 0.0 ! ! R95 R(85,86) 1.093 -DE/DX = 0.0 ! ! R96 R(85,87) 1.094 -DE/DX = 0.0 ! ! R97 R(85,88) 1.0943 -DE/DX = 0.0 ! ! R98 R(89,90) 1.0921 -DE/DX = 0.0 ! ! R99 R(89,91) 1.091 -DE/DX = 0.0 ! ! R100 R(89,92) 1.0924 -DE/DX = 0.0 ! ! A1 A(16,1,23) 109.3112 -DE/DX = 0.0 ! ! A2 A(16,1,26) 106.158 -DE/DX = 0.0 ! ! A3 A(16,1,84) 112.924 -DE/DX = 0.0 ! ! A4 A(23,1,26) 108.4928 -DE/DX = 0.0 ! ! A5 A(23,1,84) 108.1015 -DE/DX = 0.0 ! ! A6 A(26,1,84) 111.7576 -DE/DX = 0.0 ! ! A7 A(17,2,43) 104.6072 -DE/DX = 0.0 ! ! A8 A(17,2,46) 114.2474 -DE/DX = 0.0 ! ! A9 A(17,2,84) 105.6122 -DE/DX = 0.0 ! ! A10 A(43,2,46) 106.5993 -DE/DX = 0.0 ! ! A11 A(43,2,84) 115.4578 -DE/DX = 0.0 ! ! A12 A(46,2,84) 110.4176 -DE/DX = 0.0 ! ! A13 A(5,3,84) 128.7368 -DE/DX = 0.0 ! ! A14 A(56,4,84) 122.3045 -DE/DX = 0.0 ! ! A15 A(3,5,6) 118.3685 -DE/DX = 0.0 ! ! A16 A(3,5,12) 122.6364 -DE/DX = 0.0 ! ! A17 A(6,5,12) 118.9932 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4525 -DE/DX = 0.0 ! ! A19 A(5,6,13) 118.6489 -DE/DX = 0.0 ! ! A20 A(7,6,13) 121.8542 -DE/DX = 0.0 ! ! A21 A(6,7,8) 118.6065 -DE/DX = 0.0 ! ! A22 A(6,7,9) 122.342 -DE/DX = 0.0 ! ! A23 A(8,7,9) 119.0502 -DE/DX = 0.0 ! ! A24 A(7,9,10) 117.4936 -DE/DX = 0.0 ! ! A25 A(7,9,19) 120.7606 -DE/DX = 0.0 ! ! A26 A(10,9,19) 121.7455 -DE/DX = 0.0 ! ! A27 A(9,10,11) 119.2888 -DE/DX = 0.0 ! ! A28 A(9,10,12) 122.0963 -DE/DX = 0.0 ! ! A29 A(11,10,12) 118.6104 -DE/DX = 0.0 ! ! A30 A(5,12,10) 119.6072 -DE/DX = 0.0 ! ! A31 A(5,12,23) 122.7119 -DE/DX = 0.0 ! ! A32 A(10,12,23) 117.5841 -DE/DX = 0.0 ! ! A33 A(6,13,14) 111.77 -DE/DX = 0.0 ! ! A34 A(6,13,15) 110.5848 -DE/DX = 0.0 ! ! A35 A(6,13,18) 111.1033 -DE/DX = 0.0 ! ! A36 A(14,13,15) 106.0873 -DE/DX = 0.0 ! ! A37 A(14,13,18) 108.9678 -DE/DX = 0.0 ! ! A38 A(15,13,18) 108.1374 -DE/DX = 0.0 ! ! A39 A(1,16,17) 110.2304 -DE/DX = 0.0 ! ! A40 A(1,16,32) 105.9119 -DE/DX = 0.0 ! ! A41 A(1,16,35) 107.365 -DE/DX = 0.0 ! ! A42 A(17,16,32) 113.9434 -DE/DX = 0.0 ! ! A43 A(17,16,35) 107.7604 -DE/DX = 0.0 ! ! A44 A(32,16,35) 111.4511 -DE/DX = 0.0 ! ! A45 A(2,17,16) 110.139 -DE/DX = 0.0 ! ! A46 A(2,17,36) 109.1937 -DE/DX = 0.0 ! ! A47 A(2,17,37) 103.8866 -DE/DX = 0.0 ! ! A48 A(16,17,36) 107.3852 -DE/DX = 0.0 ! ! A49 A(16,17,37) 117.2165 -DE/DX = 0.0 ! ! A50 A(36,17,37) 108.8274 -DE/DX = 0.0 ! ! A51 A(9,19,20) 111.3175 -DE/DX = 0.0 ! ! A52 A(9,19,21) 111.3578 -DE/DX = 0.0 ! ! A53 A(9,19,22) 111.4434 -DE/DX = 0.0 ! ! A54 A(20,19,21) 107.7506 -DE/DX = 0.0 ! ! A55 A(20,19,22) 107.1164 -DE/DX = 0.0 ! ! A56 A(21,19,22) 107.6456 -DE/DX = 0.0 ! ! A57 A(1,23,12) 114.7732 -DE/DX = 0.0 ! ! A58 A(1,23,24) 108.2325 -DE/DX = 0.0 ! ! A59 A(1,23,25) 107.2285 -DE/DX = 0.0 ! ! A60 A(12,23,24) 108.9929 -DE/DX = 0.0 ! ! A61 A(12,23,25) 110.3662 -DE/DX = 0.0 ! ! A62 A(24,23,25) 106.9446 -DE/DX = 0.0 ! ! A63 A(1,26,27) 109.3229 -DE/DX = 0.0 ! ! A64 A(1,26,28) 107.6974 -DE/DX = 0.0 ! ! A65 A(1,26,29) 107.6677 -DE/DX = 0.0 ! ! A66 A(27,26,28) 107.2868 -DE/DX = 0.0 ! ! A67 A(27,26,29) 112.3229 -DE/DX = 0.0 ! ! A68 A(28,26,29) 112.4244 -DE/DX = 0.0 ! ! A69 A(26,29,30) 109.8297 -DE/DX = 0.0 ! ! A70 A(26,29,31) 111.2481 -DE/DX = 0.0 ! ! A71 A(26,29,32) 105.8166 -DE/DX = 0.0 ! ! A72 A(30,29,31) 107.3049 -DE/DX = 0.0 ! ! A73 A(30,29,32) 111.5117 -DE/DX = 0.0 ! ! A74 A(31,29,32) 111.1768 -DE/DX = 0.0 ! ! A75 A(16,32,29) 105.0351 -DE/DX = 0.0 ! ! A76 A(16,32,33) 111.4984 -DE/DX = 0.0 ! ! A77 A(16,32,34) 109.7539 -DE/DX = 0.0 ! ! A78 A(29,32,33) 112.7307 -DE/DX = 0.0 ! ! A79 A(29,32,34) 110.8263 -DE/DX = 0.0 ! ! A80 A(33,32,34) 107.0292 -DE/DX = 0.0 ! ! A81 A(17,37,38) 110.8573 -DE/DX = 0.0 ! ! A82 A(17,37,39) 111.642 -DE/DX = 0.0 ! ! A83 A(17,37,40) 104.956 -DE/DX = 0.0 ! ! A84 A(38,37,39) 107.5146 -DE/DX = 0.0 ! ! A85 A(38,37,40) 113.2129 -DE/DX = 0.0 ! ! A86 A(39,37,40) 108.7016 -DE/DX = 0.0 ! ! A87 A(37,40,41) 111.7159 -DE/DX = 0.0 ! ! A88 A(37,40,42) 110.4938 -DE/DX = 0.0 ! ! A89 A(37,40,43) 104.8569 -DE/DX = 0.0 ! ! A90 A(41,40,42) 108.3504 -DE/DX = 0.0 ! ! A91 A(41,40,43) 110.4388 -DE/DX = 0.0 ! ! A92 A(42,40,43) 110.9895 -DE/DX = 0.0 ! ! A93 A(2,43,40) 107.0876 -DE/DX = 0.0 ! ! A94 A(2,43,44) 108.949 -DE/DX = 0.0 ! ! A95 A(2,43,45) 107.918 -DE/DX = 0.0 ! ! A96 A(40,43,44) 113.5509 -DE/DX = 0.0 ! ! A97 A(40,43,45) 110.2162 -DE/DX = 0.0 ! ! A98 A(44,43,45) 108.9547 -DE/DX = 0.0 ! ! A99 A(2,46,47) 108.4441 -DE/DX = 0.0 ! ! A100 A(2,46,48) 105.0224 -DE/DX = 0.0 ! ! A101 A(2,46,49) 117.5933 -DE/DX = 0.0 ! ! A102 A(47,46,48) 107.3172 -DE/DX = 0.0 ! ! A103 A(47,46,49) 110.3121 -DE/DX = 0.0 ! ! A104 A(48,46,49) 107.5918 -DE/DX = 0.0 ! ! A105 A(46,49,50) 122.0749 -DE/DX = 0.0 ! ! A106 A(46,49,56) 117.6705 -DE/DX = 0.0 ! ! A107 A(50,49,56) 120.0764 -DE/DX = 0.0 ! ! A108 A(49,50,51) 119.1685 -DE/DX = 0.0 ! ! A109 A(49,50,52) 121.108 -DE/DX = 0.0 ! ! A110 A(51,50,52) 119.7214 -DE/DX = 0.0 ! ! A111 A(50,52,53) 117.8331 -DE/DX = 0.0 ! ! A112 A(50,52,57) 121.2366 -DE/DX = 0.0 ! ! A113 A(53,52,57) 120.9041 -DE/DX = 0.0 ! ! A114 A(52,53,54) 118.8536 -DE/DX = 0.0 ! ! A115 A(52,53,55) 122.7123 -DE/DX = 0.0 ! ! A116 A(54,53,55) 118.4293 -DE/DX = 0.0 ! ! A117 A(53,55,56) 118.2597 -DE/DX = 0.0 ! ! A118 A(53,55,61) 122.1791 -DE/DX = 0.0 ! ! A119 A(56,55,61) 119.5318 -DE/DX = 0.0 ! ! A120 A(4,56,49) 119.3904 -DE/DX = 0.0 ! ! A121 A(4,56,55) 120.6084 -DE/DX = 0.0 ! ! A122 A(49,56,55) 119.9588 -DE/DX = 0.0 ! ! A123 A(52,57,58) 111.3919 -DE/DX = 0.0 ! ! A124 A(52,57,59) 111.2707 -DE/DX = 0.0 ! ! A125 A(52,57,60) 111.3133 -DE/DX = 0.0 ! ! A126 A(58,57,59) 107.9884 -DE/DX = 0.0 ! ! A127 A(58,57,60) 107.4453 -DE/DX = 0.0 ! ! A128 A(59,57,60) 107.2304 -DE/DX = 0.0 ! ! A129 A(55,61,62) 110.9134 -DE/DX = 0.0 ! ! A130 A(55,61,63) 111.0055 -DE/DX = 0.0 ! ! A131 A(55,61,64) 111.0218 -DE/DX = 0.0 ! ! A132 A(62,61,63) 108.6061 -DE/DX = 0.0 ! ! A133 A(62,61,64) 106.7294 -DE/DX = 0.0 ! ! A134 A(63,61,64) 108.4194 -DE/DX = 0.0 ! ! A135 A(66,65,84) 130.1398 -DE/DX = 0.0 ! ! A136 A(65,66,67) 114.5853 -DE/DX = 0.0 ! ! A137 A(65,66,85) 112.9107 -DE/DX = 0.0 ! ! A138 A(65,66,93) 107.6528 -DE/DX = 0.0 ! ! A139 A(67,66,85) 110.1638 -DE/DX = 0.0 ! ! A140 A(67,66,93) 102.95 -DE/DX = 0.0 ! ! A141 A(85,66,93) 107.8558 -DE/DX = 0.0 ! ! A142 A(66,67,68) 123.9021 -DE/DX = 0.0 ! ! A143 A(66,67,69) 113.0243 -DE/DX = 0.0 ! ! A144 A(68,67,69) 122.8633 -DE/DX = 0.0 ! ! A145 A(67,69,70) 117.0847 -DE/DX = 0.0 ! ! A146 A(69,70,71) 106.2897 -DE/DX = 0.0 ! ! A147 A(69,70,89) 111.6104 -DE/DX = 0.0 ! ! A148 A(69,70,94) 109.2015 -DE/DX = 0.0 ! ! A149 A(71,70,89) 112.5108 -DE/DX = 0.0 ! ! A150 A(71,70,94) 107.6332 -DE/DX = 0.0 ! ! A151 A(89,70,94) 109.4483 -DE/DX = 0.0 ! ! A152 A(70,71,72) 125.6773 -DE/DX = 0.0 ! ! A153 A(70,71,73) 109.6394 -DE/DX = 0.0 ! ! A154 A(72,71,73) 124.6831 -DE/DX = 0.0 ! ! A155 A(71,73,74) 118.6221 -DE/DX = 0.0 ! ! A156 A(73,74,75) 107.3488 -DE/DX = 0.0 ! ! A157 A(73,74,76) 105.86 -DE/DX = 0.0 ! ! A158 A(73,74,80) 109.3535 -DE/DX = 0.0 ! ! A159 A(75,74,76) 110.4724 -DE/DX = 0.0 ! ! A160 A(75,74,80) 110.1163 -DE/DX = 0.0 ! ! A161 A(76,74,80) 113.4278 -DE/DX = 0.0 ! ! A162 A(74,76,77) 109.6 -DE/DX = 0.0 ! ! A163 A(74,76,78) 110.7976 -DE/DX = 0.0 ! ! A164 A(74,76,79) 110.6414 -DE/DX = 0.0 ! ! A165 A(77,76,78) 108.5131 -DE/DX = 0.0 ! ! A166 A(77,76,79) 108.4816 -DE/DX = 0.0 ! ! A167 A(78,76,79) 108.7463 -DE/DX = 0.0 ! ! A168 A(74,80,81) 110.396 -DE/DX = 0.0 ! ! A169 A(74,80,82) 110.9953 -DE/DX = 0.0 ! ! A170 A(74,80,83) 109.5881 -DE/DX = 0.0 ! ! A171 A(81,80,82) 109.039 -DE/DX = 0.0 ! ! A172 A(81,80,83) 108.4789 -DE/DX = 0.0 ! ! A173 A(82,80,83) 108.2799 -DE/DX = 0.0 ! ! A174 A(1,84,2) 81.2739 -DE/DX = 0.0 ! ! A175 A(1,84,3) 87.8134 -DE/DX = 0.0 ! ! A176 A(1,84,4) 110.7548 -DE/DX = 0.0 ! ! A177 A(1,84,65) 124.8482 -DE/DX = 0.0 ! ! A178 A(2,84,4) 89.2306 -DE/DX = 0.0 ! ! A179 A(2,84,65) 86.4102 -DE/DX = 0.0 ! ! A180 A(3,84,4) 97.9524 -DE/DX = 0.0 ! ! A181 A(3,84,65) 97.0729 -DE/DX = 0.0 ! ! A182 A(4,84,65) 122.653 -DE/DX = 0.0 ! ! A183 A(66,85,86) 111.3666 -DE/DX = 0.0 ! ! A184 A(66,85,87) 109.9773 -DE/DX = 0.0 ! ! A185 A(66,85,88) 108.5635 -DE/DX = 0.0 ! ! A186 A(86,85,87) 108.9345 -DE/DX = 0.0 ! ! A187 A(86,85,88) 109.0152 -DE/DX = 0.0 ! ! A188 A(87,85,88) 108.9439 -DE/DX = 0.0 ! ! A189 A(70,89,90) 111.0016 -DE/DX = 0.0 ! ! A190 A(70,89,91) 109.3686 -DE/DX = 0.0 ! ! A191 A(70,89,92) 109.8614 -DE/DX = 0.0 ! ! A192 A(90,89,91) 108.3044 -DE/DX = 0.0 ! ! A193 A(90,89,92) 109.3793 -DE/DX = 0.0 ! ! A194 A(91,89,92) 108.8823 -DE/DX = 0.0 ! ! A195 L(2,84,3,1,-1) 169.0873 -DE/DX = 0.0 ! ! A196 L(2,84,3,1,-2) 183.5083 -DE/DX = 0.0 ! ! D1 D(23,1,16,17) -149.8246 -DE/DX = 0.0 ! ! D2 D(23,1,16,32) 86.4778 -DE/DX = 0.0 ! ! D3 D(23,1,16,35) -32.7042 -DE/DX = 0.0 ! ! D4 D(26,1,16,17) 93.339 -DE/DX = 0.0 ! ! D5 D(26,1,16,32) -30.3587 -DE/DX = 0.0 ! ! D6 D(26,1,16,35) -149.5406 -DE/DX = 0.0 ! ! D7 D(84,1,16,17) -29.4501 -DE/DX = 0.0 ! ! D8 D(84,1,16,32) -153.1478 -DE/DX = 0.0 ! ! D9 D(84,1,16,35) 87.6702 -DE/DX = 0.0 ! ! D10 D(16,1,23,12) -177.9707 -DE/DX = 0.0 ! ! D11 D(16,1,23,24) -56.0054 -DE/DX = 0.0 ! ! D12 D(16,1,23,25) 59.0451 -DE/DX = 0.0 ! ! D13 D(26,1,23,12) -62.6216 -DE/DX = 0.0 ! ! D14 D(26,1,23,24) 59.3437 -DE/DX = 0.0 ! ! D15 D(26,1,23,25) 174.3942 -DE/DX = 0.0 ! ! D16 D(84,1,23,12) 58.747 -DE/DX = 0.0 ! ! D17 D(84,1,23,24) -179.2877 -DE/DX = 0.0 ! ! D18 D(84,1,23,25) -64.2372 -DE/DX = 0.0 ! ! D19 D(16,1,26,27) -102.9604 -DE/DX = 0.0 ! ! D20 D(16,1,26,28) 140.781 -DE/DX = 0.0 ! ! D21 D(16,1,26,29) 19.3233 -DE/DX = 0.0 ! ! D22 D(23,1,26,27) 139.6558 -DE/DX = 0.0 ! ! D23 D(23,1,26,28) 23.3972 -DE/DX = 0.0 ! ! D24 D(23,1,26,29) -98.0606 -DE/DX = 0.0 ! ! D25 D(84,1,26,27) 20.5625 -DE/DX = 0.0 ! ! D26 D(84,1,26,28) -95.6961 -DE/DX = 0.0 ! ! D27 D(84,1,26,29) 142.8461 -DE/DX = 0.0 ! ! D28 D(16,1,84,2) 4.5875 -DE/DX = 0.0 ! ! D29 D(16,1,84,3) -178.9209 -DE/DX = 0.0 ! ! D30 D(16,1,84,4) -81.2438 -DE/DX = 0.0 ! ! D31 D(16,1,84,65) 83.9813 -DE/DX = 0.0 ! ! D32 D(23,1,84,2) 125.6512 -DE/DX = 0.0 ! ! D33 D(23,1,84,3) -57.8571 -DE/DX = 0.0 ! ! D34 D(23,1,84,4) 39.82 -DE/DX = 0.0 ! ! D35 D(23,1,84,65) -154.9549 -DE/DX = 0.0 ! ! D36 D(26,1,84,2) -115.024 -DE/DX = 0.0 ! ! D37 D(26,1,84,3) 61.4677 -DE/DX = 0.0 ! ! D38 D(26,1,84,4) 159.1448 -DE/DX = 0.0 ! ! D39 D(26,1,84,65) -35.6301 -DE/DX = 0.0 ! ! D40 D(43,2,17,16) -165.1448 -DE/DX = 0.0 ! ! D41 D(43,2,17,36) 77.168 -DE/DX = 0.0 ! ! D42 D(43,2,17,37) -38.8124 -DE/DX = 0.0 ! ! D43 D(46,2,17,16) 78.6769 -DE/DX = 0.0 ! ! D44 D(46,2,17,36) -39.0103 -DE/DX = 0.0 ! ! D45 D(46,2,17,37) -154.9907 -DE/DX = 0.0 ! ! D46 D(84,2,17,16) -42.8656 -DE/DX = 0.0 ! ! D47 D(84,2,17,36) -160.5528 -DE/DX = 0.0 ! ! D48 D(84,2,17,37) 83.4667 -DE/DX = 0.0 ! ! D49 D(17,2,43,40) 30.527 -DE/DX = 0.0 ! ! D50 D(17,2,43,44) 153.7233 -DE/DX = 0.0 ! ! D51 D(17,2,43,45) -88.1158 -DE/DX = 0.0 ! ! D52 D(46,2,43,40) 151.8954 -DE/DX = 0.0 ! ! D53 D(46,2,43,44) -84.9083 -DE/DX = 0.0 ! ! D54 D(46,2,43,45) 33.2526 -DE/DX = 0.0 ! ! D55 D(84,2,43,40) -85.0735 -DE/DX = 0.0 ! ! D56 D(84,2,43,44) 38.1228 -DE/DX = 0.0 ! ! D57 D(84,2,43,45) 156.2838 -DE/DX = 0.0 ! ! D58 D(17,2,46,47) 45.8324 -DE/DX = 0.0 ! ! D59 D(17,2,46,48) 160.3131 -DE/DX = 0.0 ! ! D60 D(17,2,46,49) -80.126 -DE/DX = 0.0 ! ! D61 D(43,2,46,47) -69.1846 -DE/DX = 0.0 ! ! D62 D(43,2,46,48) 45.2961 -DE/DX = 0.0 ! ! D63 D(43,2,46,49) 164.857 -DE/DX = 0.0 ! ! D64 D(84,2,46,47) 164.6887 -DE/DX = 0.0 ! ! D65 D(84,2,46,48) -80.8306 -DE/DX = 0.0 ! ! D66 D(84,2,46,49) 38.7303 -DE/DX = 0.0 ! ! D67 D(17,2,84,1) 21.1719 -DE/DX = 0.0 ! ! D68 D(17,2,84,4) 132.3097 -DE/DX = 0.0 ! ! D69 D(17,2,84,65) -104.9044 -DE/DX = 0.0 ! ! D70 D(43,2,84,1) 136.1987 -DE/DX = 0.0 ! ! D71 D(43,2,84,4) -112.6635 -DE/DX = 0.0 ! ! D72 D(43,2,84,65) 10.1224 -DE/DX = 0.0 ! ! D73 D(46,2,84,1) -102.8157 -DE/DX = 0.0 ! ! D74 D(46,2,84,4) 8.3221 -DE/DX = 0.0 ! ! D75 D(46,2,84,65) 131.1081 -DE/DX = 0.0 ! ! D76 D(84,3,5,6) 157.2453 -DE/DX = 0.0 ! ! D77 D(84,3,5,12) -23.2575 -DE/DX = 0.0 ! ! D78 D(5,3,84,1) 44.3305 -DE/DX = 0.0 ! ! D79 D(5,3,84,4) -66.3243 -DE/DX = 0.0 ! ! D80 D(5,3,84,65) 169.1832 -DE/DX = 0.0 ! ! D81 D(84,4,56,49) 55.356 -DE/DX = 0.0 ! ! D82 D(84,4,56,55) -122.2763 -DE/DX = 0.0 ! ! D83 D(56,4,84,1) 24.1288 -DE/DX = 0.0 ! ! D84 D(56,4,84,2) -56.2378 -DE/DX = 0.0 ! ! D85 D(56,4,84,3) 114.8014 -DE/DX = 0.0 ! ! D86 D(56,4,84,65) -141.478 -DE/DX = 0.0 ! ! D87 D(3,5,6,7) 178.5616 -DE/DX = 0.0 ! ! D88 D(3,5,6,13) -3.8161 -DE/DX = 0.0 ! ! D89 D(12,5,6,7) -0.9543 -DE/DX = 0.0 ! ! D90 D(12,5,6,13) 176.668 -DE/DX = 0.0 ! ! D91 D(3,5,12,10) -177.9855 -DE/DX = 0.0 ! ! D92 D(3,5,12,23) 5.6807 -DE/DX = 0.0 ! ! D93 D(6,5,12,10) 1.5087 -DE/DX = 0.0 ! ! D94 D(6,5,12,23) -174.8251 -DE/DX = 0.0 ! ! D95 D(5,6,7,8) 179.5868 -DE/DX = 0.0 ! ! D96 D(5,6,7,9) 0.0099 -DE/DX = 0.0 ! ! D97 D(13,6,7,8) 2.0435 -DE/DX = 0.0 ! ! D98 D(13,6,7,9) -177.5335 -DE/DX = 0.0 ! ! D99 D(5,6,13,14) 51.1449 -DE/DX = 0.0 ! ! D100 D(5,6,13,15) -66.8065 -DE/DX = 0.0 ! ! D101 D(5,6,13,18) 173.1022 -DE/DX = 0.0 ! ! D102 D(7,6,13,14) -131.2927 -DE/DX = 0.0 ! ! D103 D(7,6,13,15) 110.7559 -DE/DX = 0.0 ! ! D104 D(7,6,13,18) -9.3353 -DE/DX = 0.0 ! ! D105 D(6,7,9,10) 0.3702 -DE/DX = 0.0 ! ! D106 D(6,7,9,19) -179.4497 -DE/DX = 0.0 ! ! D107 D(8,7,9,10) -179.2049 -DE/DX = 0.0 ! ! D108 D(8,7,9,19) 0.9752 -DE/DX = 0.0 ! ! D109 D(7,9,10,11) 179.4215 -DE/DX = 0.0 ! ! D110 D(7,9,10,12) 0.2094 -DE/DX = 0.0 ! ! D111 D(19,9,10,11) -0.7604 -DE/DX = 0.0 ! ! D112 D(19,9,10,12) -179.9725 -DE/DX = 0.0 ! ! D113 D(7,9,19,20) -54.2271 -DE/DX = 0.0 ! ! D114 D(7,9,19,21) -174.492 -DE/DX = 0.0 ! ! D115 D(7,9,19,22) 65.2909 -DE/DX = 0.0 ! ! D116 D(10,9,19,20) 125.9607 -DE/DX = 0.0 ! ! D117 D(10,9,19,21) 5.6958 -DE/DX = 0.0 ! ! D118 D(10,9,19,22) -114.5213 -DE/DX = 0.0 ! ! D119 D(9,10,12,5) -1.1566 -DE/DX = 0.0 ! ! D120 D(9,10,12,23) 175.3633 -DE/DX = 0.0 ! ! D121 D(11,10,12,5) 179.6262 -DE/DX = 0.0 ! ! D122 D(11,10,12,23) -3.8539 -DE/DX = 0.0 ! ! D123 D(5,12,23,1) -29.8802 -DE/DX = 0.0 ! ! D124 D(5,12,23,24) -151.4319 -DE/DX = 0.0 ! ! D125 D(5,12,23,25) 91.4033 -DE/DX = 0.0 ! ! D126 D(10,12,23,1) 153.716 -DE/DX = 0.0 ! ! D127 D(10,12,23,24) 32.1643 -DE/DX = 0.0 ! ! D128 D(10,12,23,25) -85.0005 -DE/DX = 0.0 ! ! D129 D(1,16,17,2) 49.3196 -DE/DX = 0.0 ! ! D130 D(1,16,17,36) 168.1196 -DE/DX = 0.0 ! ! D131 D(1,16,17,37) -69.1088 -DE/DX = 0.0 ! ! D132 D(32,16,17,2) 168.2233 -DE/DX = 0.0 ! ! D133 D(32,16,17,36) -72.9767 -DE/DX = 0.0 ! ! D134 D(32,16,17,37) 49.7949 -DE/DX = 0.0 ! ! D135 D(35,16,17,2) -67.5551 -DE/DX = 0.0 ! ! D136 D(35,16,17,36) 51.2449 -DE/DX = 0.0 ! ! D137 D(35,16,17,37) 174.0165 -DE/DX = 0.0 ! ! D138 D(1,16,32,29) 29.5494 -DE/DX = 0.0 ! ! D139 D(1,16,32,33) 151.9484 -DE/DX = 0.0 ! ! D140 D(1,16,32,34) -89.6346 -DE/DX = 0.0 ! ! D141 D(17,16,32,29) -91.7841 -DE/DX = 0.0 ! ! D142 D(17,16,32,33) 30.6149 -DE/DX = 0.0 ! ! D143 D(17,16,32,34) 149.0318 -DE/DX = 0.0 ! ! D144 D(35,16,32,29) 146.0024 -DE/DX = 0.0 ! ! D145 D(35,16,32,33) -91.5986 -DE/DX = 0.0 ! ! D146 D(35,16,32,34) 26.8183 -DE/DX = 0.0 ! ! D147 D(2,17,37,38) 155.0736 -DE/DX = 0.0 ! ! D148 D(2,17,37,39) -85.0817 -DE/DX = 0.0 ! ! D149 D(2,17,37,40) 32.5019 -DE/DX = 0.0 ! ! D150 D(16,17,37,38) -83.1929 -DE/DX = 0.0 ! ! D151 D(16,17,37,39) 36.6518 -DE/DX = 0.0 ! ! D152 D(16,17,37,40) 154.2354 -DE/DX = 0.0 ! ! D153 D(36,17,37,38) 38.8356 -DE/DX = 0.0 ! ! D154 D(36,17,37,39) 158.6804 -DE/DX = 0.0 ! ! D155 D(36,17,37,40) -83.7361 -DE/DX = 0.0 ! ! D156 D(1,26,29,30) -121.3717 -DE/DX = 0.0 ! ! D157 D(1,26,29,31) 119.9763 -DE/DX = 0.0 ! ! D158 D(1,26,29,32) -0.8876 -DE/DX = 0.0 ! ! D159 D(27,26,29,30) -0.9614 -DE/DX = 0.0 ! ! D160 D(27,26,29,31) -119.6134 -DE/DX = 0.0 ! ! D161 D(27,26,29,32) 119.5226 -DE/DX = 0.0 ! ! D162 D(28,26,29,30) 120.1662 -DE/DX = 0.0 ! ! D163 D(28,26,29,31) 1.5142 -DE/DX = 0.0 ! ! D164 D(28,26,29,32) -119.3497 -DE/DX = 0.0 ! ! D165 D(26,29,32,16) -17.3123 -DE/DX = 0.0 ! ! D166 D(26,29,32,33) -138.9099 -DE/DX = 0.0 ! ! D167 D(26,29,32,34) 101.1513 -DE/DX = 0.0 ! ! D168 D(30,29,32,16) 102.0696 -DE/DX = 0.0 ! ! D169 D(30,29,32,33) -19.528 -DE/DX = 0.0 ! ! D170 D(30,29,32,34) -139.4669 -DE/DX = 0.0 ! ! D171 D(31,29,32,16) -138.2225 -DE/DX = 0.0 ! ! D172 D(31,29,32,33) 100.1799 -DE/DX = 0.0 ! ! D173 D(31,29,32,34) -19.7589 -DE/DX = 0.0 ! ! D174 D(17,37,40,41) 105.9179 -DE/DX = 0.0 ! ! D175 D(17,37,40,42) -133.3761 -DE/DX = 0.0 ! ! D176 D(17,37,40,43) -13.7212 -DE/DX = 0.0 ! ! D177 D(38,37,40,41) -15.1162 -DE/DX = 0.0 ! ! D178 D(38,37,40,42) 105.5898 -DE/DX = 0.0 ! ! D179 D(38,37,40,43) -134.7553 -DE/DX = 0.0 ! ! D180 D(39,37,40,41) -134.515 -DE/DX = 0.0 ! ! D181 D(39,37,40,42) -13.809 -DE/DX = 0.0 ! ! D182 D(39,37,40,43) 105.8459 -DE/DX = 0.0 ! ! D183 D(37,40,43,2) -9.8017 -DE/DX = 0.0 ! ! D184 D(37,40,43,44) -130.105 -DE/DX = 0.0 ! ! D185 D(37,40,43,45) 107.3402 -DE/DX = 0.0 ! ! D186 D(41,40,43,2) -130.2911 -DE/DX = 0.0 ! ! D187 D(41,40,43,44) 109.4055 -DE/DX = 0.0 ! ! D188 D(41,40,43,45) -13.1492 -DE/DX = 0.0 ! ! D189 D(42,40,43,2) 109.5213 -DE/DX = 0.0 ! ! D190 D(42,40,43,44) -10.7821 -DE/DX = 0.0 ! ! D191 D(42,40,43,45) -133.3368 -DE/DX = 0.0 ! ! D192 D(2,46,49,50) 127.1549 -DE/DX = 0.0 ! ! D193 D(2,46,49,56) -57.6974 -DE/DX = 0.0 ! ! D194 D(47,46,49,50) 2.1177 -DE/DX = 0.0 ! ! D195 D(47,46,49,56) 177.2654 -DE/DX = 0.0 ! ! D196 D(48,46,49,50) -114.6473 -DE/DX = 0.0 ! ! D197 D(48,46,49,56) 60.5005 -DE/DX = 0.0 ! ! D198 D(46,49,50,51) -5.5698 -DE/DX = 0.0 ! ! D199 D(46,49,50,52) 173.8908 -DE/DX = 0.0 ! ! D200 D(56,49,50,51) 179.3964 -DE/DX = 0.0 ! ! D201 D(56,49,50,52) -1.143 -DE/DX = 0.0 ! ! D202 D(46,49,56,4) 9.6889 -DE/DX = 0.0 ! ! D203 D(46,49,56,55) -172.6632 -DE/DX = 0.0 ! ! D204 D(50,49,56,4) -175.0622 -DE/DX = 0.0 ! ! D205 D(50,49,56,55) 2.5858 -DE/DX = 0.0 ! ! D206 D(49,50,52,53) -0.7482 -DE/DX = 0.0 ! ! D207 D(49,50,52,57) -178.907 -DE/DX = 0.0 ! ! D208 D(51,50,52,53) 178.7095 -DE/DX = 0.0 ! ! D209 D(51,50,52,57) 0.5507 -DE/DX = 0.0 ! ! D210 D(50,52,53,54) -179.568 -DE/DX = 0.0 ! ! D211 D(50,52,53,55) 1.2464 -DE/DX = 0.0 ! ! D212 D(57,52,53,54) -1.4027 -DE/DX = 0.0 ! ! D213 D(57,52,53,55) 179.4116 -DE/DX = 0.0 ! ! D214 D(50,52,57,58) -26.8441 -DE/DX = 0.0 ! ! D215 D(50,52,57,59) -147.4027 -DE/DX = 0.0 ! ! D216 D(50,52,57,60) 93.0534 -DE/DX = 0.0 ! ! D217 D(53,52,57,58) 155.0536 -DE/DX = 0.0 ! ! D218 D(53,52,57,59) 34.4949 -DE/DX = 0.0 ! ! D219 D(53,52,57,60) -85.0489 -DE/DX = 0.0 ! ! D220 D(52,53,55,56) 0.1637 -DE/DX = 0.0 ! ! D221 D(52,53,55,61) 178.1817 -DE/DX = 0.0 ! ! D222 D(54,53,55,56) -179.0253 -DE/DX = 0.0 ! ! D223 D(54,53,55,61) -1.0072 -DE/DX = 0.0 ! ! D224 D(53,55,56,4) 175.5356 -DE/DX = 0.0 ! ! D225 D(53,55,56,49) -2.0833 -DE/DX = 0.0 ! ! D226 D(61,55,56,4) -2.5364 -DE/DX = 0.0 ! ! D227 D(61,55,56,49) 179.8447 -DE/DX = 0.0 ! ! D228 D(53,55,61,62) 126.3161 -DE/DX = 0.0 ! ! D229 D(53,55,61,63) 5.4787 -DE/DX = 0.0 ! ! D230 D(53,55,61,64) -115.1956 -DE/DX = 0.0 ! ! D231 D(56,55,61,62) -55.6903 -DE/DX = 0.0 ! ! D232 D(56,55,61,63) -176.5277 -DE/DX = 0.0 ! ! D233 D(56,55,61,64) 62.7979 -DE/DX = 0.0 ! ! D234 D(84,65,66,67) -70.5033 -DE/DX = 0.0 ! ! D235 D(84,65,66,85) 56.7187 -DE/DX = 0.0 ! ! D236 D(84,65,66,93) 175.6545 -DE/DX = 0.0 ! ! D237 D(66,65,84,1) 114.9725 -DE/DX = 0.0 ! ! D238 D(66,65,84,2) -168.2602 -DE/DX = 0.0 ! ! D239 D(66,65,84,3) 22.7063 -DE/DX = 0.0 ! ! D240 D(66,65,84,4) -81.481 -DE/DX = 0.0 ! ! D241 D(65,66,67,68) 161.4943 -DE/DX = 0.0 ! ! D242 D(65,66,67,69) -23.6532 -DE/DX = 0.0 ! ! D243 D(85,66,67,68) 32.8805 -DE/DX = 0.0 ! ! D244 D(85,66,67,69) -152.267 -DE/DX = 0.0 ! ! D245 D(93,66,67,68) -81.9293 -DE/DX = 0.0 ! ! D246 D(93,66,67,69) 92.9232 -DE/DX = 0.0 ! ! D247 D(65,66,85,86) 174.7752 -DE/DX = 0.0 ! ! D248 D(65,66,85,87) -64.3634 -DE/DX = 0.0 ! ! D249 D(65,66,85,88) 54.7453 -DE/DX = 0.0 ! ! D250 D(67,66,85,86) -55.7032 -DE/DX = 0.0 ! ! D251 D(67,66,85,87) 65.1581 -DE/DX = 0.0 ! ! D252 D(67,66,85,88) -175.7332 -DE/DX = 0.0 ! ! D253 D(93,66,85,86) 55.9573 -DE/DX = 0.0 ! ! D254 D(93,66,85,87) 176.8187 -DE/DX = 0.0 ! ! D255 D(93,66,85,88) -64.0726 -DE/DX = 0.0 ! ! D256 D(66,67,69,70) -177.4654 -DE/DX = 0.0 ! ! D257 D(68,67,69,70) -2.5516 -DE/DX = 0.0 ! ! D258 D(67,69,70,71) 157.4667 -DE/DX = 0.0 ! ! D259 D(67,69,70,89) -79.5231 -DE/DX = 0.0 ! ! D260 D(67,69,70,94) 41.6207 -DE/DX = 0.0 ! ! D261 D(69,70,71,72) 3.7945 -DE/DX = 0.0 ! ! D262 D(69,70,71,73) -176.3792 -DE/DX = 0.0 ! ! D263 D(89,70,71,72) -118.6479 -DE/DX = 0.0 ! ! D264 D(89,70,71,73) 61.1784 -DE/DX = 0.0 ! ! D265 D(94,70,71,72) 120.6938 -DE/DX = 0.0 ! ! D266 D(94,70,71,73) -59.4799 -DE/DX = 0.0 ! ! D267 D(69,70,89,90) -55.4902 -DE/DX = 0.0 ! ! D268 D(69,70,89,91) 63.9523 -DE/DX = 0.0 ! ! D269 D(69,70,89,92) -176.5937 -DE/DX = 0.0 ! ! D270 D(71,70,89,90) 63.9002 -DE/DX = 0.0 ! ! D271 D(71,70,89,91) -176.6573 -DE/DX = 0.0 ! ! D272 D(71,70,89,92) -57.2034 -DE/DX = 0.0 ! ! D273 D(94,70,89,90) -176.4903 -DE/DX = 0.0 ! ! D274 D(94,70,89,91) -57.0479 -DE/DX = 0.0 ! ! D275 D(94,70,89,92) 62.4061 -DE/DX = 0.0 ! ! D276 D(70,71,73,74) -179.3811 -DE/DX = 0.0 ! ! D277 D(72,71,73,74) 0.4473 -DE/DX = 0.0 ! ! D278 D(71,73,74,75) 35.6801 -DE/DX = 0.0 ! ! D279 D(71,73,74,76) 153.6936 -DE/DX = 0.0 ! ! D280 D(71,73,74,80) -83.7676 -DE/DX = 0.0 ! ! D281 D(73,74,76,77) -178.4473 -DE/DX = 0.0 ! ! D282 D(73,74,76,78) -58.7255 -DE/DX = 0.0 ! ! D283 D(73,74,76,79) 61.9675 -DE/DX = 0.0 ! ! D284 D(75,74,76,77) -62.5378 -DE/DX = 0.0 ! ! D285 D(75,74,76,78) 57.1841 -DE/DX = 0.0 ! ! D286 D(75,74,76,79) 177.877 -DE/DX = 0.0 ! ! D287 D(80,74,76,77) 61.6474 -DE/DX = 0.0 ! ! D288 D(80,74,76,78) -178.6308 -DE/DX = 0.0 ! ! D289 D(80,74,76,79) -57.9378 -DE/DX = 0.0 ! ! D290 D(73,74,80,81) -60.1643 -DE/DX = 0.0 ! ! D291 D(73,74,80,82) 60.8647 -DE/DX = 0.0 ! ! D292 D(73,74,80,83) -179.5864 -DE/DX = 0.0 ! ! D293 D(75,74,80,81) -177.8894 -DE/DX = 0.0 ! ! D294 D(75,74,80,82) -56.8603 -DE/DX = 0.0 ! ! D295 D(75,74,80,83) 62.6886 -DE/DX = 0.0 ! ! D296 D(76,74,80,81) 57.7324 -DE/DX = 0.0 ! ! D297 D(76,74,80,82) 178.7614 -DE/DX = 0.0 ! ! D298 D(76,74,80,83) -61.6897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 86 0.778 Angstoms. Leave Link 103 at Sun May 3 14:48:37 2015, MaxMem= 5426380800 cpu: 7.8 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.14D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.607609 -0.481608 -1.035874 2 7 0 -1.497178 -2.666411 0.491765 3 8 0 -0.153632 1.073590 1.128743 4 8 0 -2.524348 -0.210287 1.502608 5 6 0 -0.435454 2.131587 0.381874 6 6 0 -0.177182 3.416912 0.912623 7 6 0 -0.435681 4.539512 0.138450 8 1 0 -0.238127 5.522825 0.563353 9 6 0 -0.948016 4.451050 -1.162058 10 6 0 -1.203741 3.182158 -1.665511 11 1 0 -1.611630 3.079731 -2.670706 12 6 0 -0.969469 2.024045 -0.916359 13 6 0 0.321641 3.526017 2.327524 14 1 0 1.185447 2.877790 2.504484 15 1 0 -0.451741 3.202003 3.035325 16 6 0 -1.081099 -1.709006 -1.746203 17 6 0 -0.920551 -2.936008 -0.846560 18 1 0 0.595229 4.557480 2.570460 19 6 0 -1.204265 5.695115 -1.976967 20 1 0 -1.849063 6.398829 -1.437871 21 1 0 -1.692425 5.455815 -2.927055 22 1 0 -0.270848 6.223410 -2.206552 23 6 0 -1.383720 0.702459 -1.522502 24 1 0 -1.274607 0.759914 -2.613878 25 1 0 -2.439701 0.504069 -1.317708 26 6 0 0.834060 -0.301043 -1.427465 27 1 0 1.473107 -0.629154 -0.609898 28 1 0 1.008472 0.765998 -1.566784 29 6 0 1.072780 -1.108442 -2.716597 30 1 0 1.859955 -1.847579 -2.550540 31 1 0 1.401330 -0.461710 -3.533799 32 6 0 -0.272330 -1.780626 -3.045801 33 1 0 -0.156246 -2.812467 -3.389300 34 1 0 -0.795694 -1.236347 -3.837495 35 1 0 -2.147023 -1.579382 -1.945743 36 1 0 -1.472526 -3.764967 -1.318632 37 6 0 0.512430 -3.403080 -0.543628 38 1 0 0.895355 -4.032488 -1.350821 39 1 0 1.194435 -2.561045 -0.432855 40 6 0 0.413812 -4.138180 0.803339 41 1 0 0.487579 -5.221980 0.679097 42 1 0 1.210461 -3.814455 1.474251 43 6 0 -0.960507 -3.756103 1.359364 44 1 0 -0.930776 -3.405279 2.390176 45 1 0 -1.647951 -4.610657 1.292886 46 6 0 -2.982997 -2.768564 0.549974 47 1 0 -3.289423 -3.686312 0.027108 48 1 0 -3.216996 -2.904556 1.611981 49 6 0 -3.780710 -1.596079 0.055977 50 6 0 -4.786927 -1.734808 -0.899049 51 1 0 -4.942955 -2.705184 -1.368744 52 6 0 -5.598893 -0.658079 -1.251218 53 6 0 -5.381922 0.563232 -0.603358 54 1 0 -6.011596 1.413784 -0.860629 55 6 0 -4.380339 0.743214 0.348584 56 6 0 -3.555054 -0.352994 0.663186 57 6 0 -6.704916 -0.811104 -2.266916 58 1 0 -6.488389 -1.617883 -2.974568 59 1 0 -6.848979 0.111166 -2.839309 60 1 0 -7.661102 -1.045924 -1.782925 61 6 0 -4.131739 2.072023 1.008559 62 1 0 -4.148120 1.975861 2.099692 63 1 0 -4.887617 2.805049 0.711343 64 1 0 -3.144134 2.465137 0.741271 65 8 0 0.303019 -1.366434 2.118888 66 6 0 1.083626 -0.818773 3.119106 67 6 0 2.237409 0.058180 2.619620 68 8 0 2.818188 0.864963 3.307925 69 8 0 2.614240 -0.234787 1.369478 70 6 0 3.716487 0.490187 0.838783 71 6 0 4.291438 -0.366917 -0.284385 72 8 0 3.835507 -1.412396 -0.674820 73 8 0 5.379715 0.215583 -0.778740 74 6 0 6.079097 -0.432619 -1.873875 75 1 0 5.324100 -0.904017 -2.509455 76 6 0 6.789245 0.677080 -2.627111 77 1 0 7.317550 0.256504 -3.488239 78 1 0 6.073488 1.421086 -2.988271 79 1 0 7.519495 1.175711 -1.981601 80 6 0 7.024002 -1.485234 -1.315617 81 1 0 7.759142 -1.022904 -0.648671 82 1 0 6.474004 -2.252015 -0.763408 83 1 0 7.558805 -1.971346 -2.137748 84 13 0 -0.836617 -0.600611 1.025886 85 6 0 0.264608 -0.065206 4.168399 86 1 0 0.893848 0.278037 4.993524 87 1 0 -0.223747 0.800135 3.710616 88 1 0 -0.502565 -0.739316 4.561569 89 6 0 3.298009 1.878901 0.359123 90 1 0 2.484580 1.813653 -0.366723 91 1 0 2.951263 2.466460 1.210431 92 1 0 4.150950 2.386668 -0.096970 93 1 0 1.606054 -1.648716 3.628891 94 1 0 4.488534 0.587939 1.610183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1031881 0.0601357 0.0527212 Leave Link 202 at Sun May 3 14:48:38 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.15119 -19.30050 -19.29148 -19.24632 -19.22905 Alpha occ. eigenvalues -- -19.20833 -19.19576 -19.19153 -14.48133 -14.46644 Alpha occ. eigenvalues -- -10.43882 -10.41947 -10.37056 -10.36305 -10.34238 Alpha occ. eigenvalues -- -10.34075 -10.33949 -10.33666 -10.33207 -10.33157 Alpha occ. eigenvalues -- -10.33044 -10.32051 -10.31724 -10.30258 -10.29634 Alpha occ. eigenvalues -- -10.29256 -10.29252 -10.29086 -10.28894 -10.28892 Alpha occ. eigenvalues -- -10.28875 -10.28757 -10.28739 -10.28722 -10.28636 Alpha occ. eigenvalues -- -10.28432 -10.28331 -10.28081 -10.28048 -10.28022 Alpha occ. eigenvalues -- -10.27590 -10.27539 -10.26794 -10.26479 -10.26329 Alpha occ. eigenvalues -- -4.22070 -2.76160 -2.76018 -2.75975 -1.23024 Alpha occ. eigenvalues -- -1.21498 -1.13743 -1.12034 -1.10527 -1.09247 Alpha occ. eigenvalues -- -1.07520 -1.07225 -1.05060 -0.94886 -0.94100 Alpha occ. eigenvalues -- -0.91906 -0.91180 -0.89620 -0.88329 -0.87051 Alpha occ. eigenvalues -- -0.86583 -0.86139 -0.85610 -0.85231 -0.83486 Alpha occ. eigenvalues -- -0.81753 -0.79899 -0.78716 -0.78505 -0.77997 Alpha occ. eigenvalues -- -0.76816 -0.76333 -0.75606 -0.75505 -0.75027 Alpha occ. eigenvalues -- -0.71341 -0.70805 -0.70148 -0.68441 -0.67394 Alpha occ. eigenvalues -- -0.66859 -0.66496 -0.66007 -0.65247 -0.64934 Alpha occ. eigenvalues -- -0.64240 -0.62894 -0.61527 -0.60594 -0.59364 Alpha occ. eigenvalues -- -0.59222 -0.58706 -0.58313 -0.57844 -0.57368 Alpha occ. eigenvalues -- -0.56981 -0.56343 -0.56154 -0.55859 -0.55430 Alpha occ. eigenvalues -- -0.54745 -0.53959 -0.53614 -0.53177 -0.52814 Alpha occ. eigenvalues -- -0.52747 -0.52188 -0.51549 -0.51253 -0.50364 Alpha occ. eigenvalues -- -0.50222 -0.50073 -0.49785 -0.49432 -0.49213 Alpha occ. eigenvalues -- -0.49171 -0.48904 -0.48799 -0.48632 -0.48427 Alpha occ. eigenvalues -- -0.48188 -0.48012 -0.47940 -0.47398 -0.47268 Alpha occ. eigenvalues -- -0.46974 -0.46823 -0.46815 -0.46391 -0.46224 Alpha occ. eigenvalues -- -0.45986 -0.45361 -0.45151 -0.44838 -0.44693 Alpha occ. eigenvalues -- -0.44511 -0.44078 -0.43790 -0.43583 -0.43415 Alpha occ. eigenvalues -- -0.42941 -0.42806 -0.42675 -0.42461 -0.41820 Alpha occ. eigenvalues -- -0.41645 -0.41405 -0.41072 -0.40876 -0.40462 Alpha occ. eigenvalues -- -0.39932 -0.39580 -0.39279 -0.39072 -0.38485 Alpha occ. eigenvalues -- -0.38328 -0.37428 -0.37031 -0.34706 -0.34127 Alpha occ. eigenvalues -- -0.33715 -0.32613 -0.31063 -0.30206 -0.27243 Alpha occ. eigenvalues -- -0.25975 Alpha virt. eigenvalues -- 0.06961 0.07128 0.07607 0.07818 0.08305 Alpha virt. eigenvalues -- 0.09009 0.09755 0.09975 0.10319 0.11069 Alpha virt. eigenvalues -- 0.14285 0.14510 0.14990 0.15773 0.16383 Alpha virt. eigenvalues -- 0.16768 0.17427 0.17791 0.18073 0.18309 Alpha virt. eigenvalues -- 0.18568 0.18787 0.18823 0.19341 0.19959 Alpha virt. eigenvalues -- 0.20271 0.20373 0.20506 0.20858 0.21079 Alpha virt. eigenvalues -- 0.21211 0.21555 0.21803 0.21953 0.22221 Alpha virt. eigenvalues -- 0.22579 0.22624 0.22880 0.23015 0.23161 Alpha virt. eigenvalues -- 0.23248 0.23591 0.23697 0.24045 0.24415 Alpha virt. eigenvalues -- 0.24591 0.25053 0.25170 0.25304 0.25413 Alpha virt. eigenvalues -- 0.26034 0.26173 0.26300 0.26525 0.26878 Alpha virt. eigenvalues -- 0.26973 0.27250 0.27315 0.27586 0.28001 Alpha virt. eigenvalues -- 0.28267 0.28376 0.28498 0.28788 0.29042 Alpha virt. eigenvalues -- 0.29161 0.29388 0.29736 0.30041 0.30165 Alpha virt. eigenvalues -- 0.30392 0.30649 0.30799 0.31116 0.31515 Alpha virt. eigenvalues -- 0.31873 0.32244 0.32606 0.32929 0.33263 Alpha virt. eigenvalues -- 0.33383 0.33511 0.33933 0.34006 0.34257 Alpha virt. eigenvalues -- 0.34476 0.34765 0.35153 0.35398 0.35608 Alpha virt. eigenvalues -- 0.36065 0.36257 0.36338 0.36669 0.37223 Alpha virt. eigenvalues -- 0.37544 0.37853 0.38435 0.38583 0.38673 Alpha virt. eigenvalues -- 0.38912 0.39745 0.40029 0.40204 0.40822 Alpha virt. eigenvalues -- 0.40942 0.41290 0.41742 0.42317 0.42431 Alpha virt. eigenvalues -- 0.42706 0.43144 0.43386 0.43699 0.44436 Alpha virt. eigenvalues -- 0.44939 0.45167 0.45663 0.46131 0.46539 Alpha virt. eigenvalues -- 0.46893 0.47280 0.47714 0.48102 0.48319 Alpha virt. eigenvalues -- 0.48646 0.48984 0.49215 0.49832 0.50478 Alpha virt. eigenvalues -- 0.50541 0.51373 0.51708 0.52770 0.52849 Alpha virt. eigenvalues -- 0.53292 0.53956 0.54628 0.55777 0.56318 Alpha virt. eigenvalues -- 0.56687 0.57684 0.58490 0.58558 0.58832 Alpha virt. eigenvalues -- 0.59989 0.60266 0.60663 0.61369 0.61869 Alpha virt. eigenvalues -- 0.61917 0.63246 0.64166 0.64672 0.64926 Alpha virt. eigenvalues -- 0.65531 0.65885 0.66321 0.67143 0.67369 Alpha virt. eigenvalues -- 0.67572 0.67854 0.68825 0.69323 0.69790 Alpha virt. eigenvalues -- 0.70131 0.70466 0.71128 0.71351 0.71622 Alpha virt. eigenvalues -- 0.71874 0.72354 0.72845 0.72976 0.73166 Alpha virt. eigenvalues -- 0.73463 0.74035 0.74289 0.74606 0.74749 Alpha virt. eigenvalues -- 0.75024 0.75436 0.76080 0.76398 0.76898 Alpha virt. eigenvalues -- 0.77641 0.77897 0.78215 0.78845 0.79033 Alpha virt. eigenvalues -- 0.79653 0.79950 0.80404 0.80651 0.81150 Alpha virt. eigenvalues -- 0.81369 0.81779 0.82102 0.82895 0.83077 Alpha virt. eigenvalues -- 0.83406 0.84072 0.84218 0.85284 0.85479 Alpha virt. eigenvalues -- 0.85642 0.86366 0.86734 0.86935 0.87118 Alpha virt. eigenvalues -- 0.87745 0.87992 0.88535 0.88846 0.89185 Alpha virt. eigenvalues -- 0.89310 0.89506 0.90031 0.90163 0.90968 Alpha virt. eigenvalues -- 0.91508 0.92001 0.92321 0.93006 0.93251 Alpha virt. eigenvalues -- 0.93447 0.93854 0.93882 0.94513 0.95057 Alpha virt. eigenvalues -- 0.95307 0.95472 0.95805 0.95938 0.96163 Alpha virt. eigenvalues -- 0.96626 0.96864 0.97369 0.97968 0.98154 Alpha virt. eigenvalues -- 0.98398 0.98554 0.98876 0.99059 0.99201 Alpha virt. eigenvalues -- 0.99524 0.99768 0.99941 1.00386 1.00674 Alpha virt. eigenvalues -- 1.00881 1.01029 1.01274 1.01641 1.02236 Alpha virt. eigenvalues -- 1.02526 1.02981 1.03148 1.03456 1.03948 Alpha virt. eigenvalues -- 1.04083 1.04562 1.04973 1.05317 1.05499 Alpha virt. eigenvalues -- 1.05861 1.06240 1.06453 1.06596 1.07036 Alpha virt. eigenvalues -- 1.07224 1.07869 1.08044 1.08321 1.08761 Alpha virt. eigenvalues -- 1.09466 1.09738 1.10074 1.10373 1.10820 Alpha virt. eigenvalues -- 1.11445 1.11642 1.11861 1.12786 1.12960 Alpha virt. eigenvalues -- 1.13397 1.14182 1.14430 1.14596 1.14794 Alpha virt. eigenvalues -- 1.15137 1.15805 1.16030 1.17125 1.17543 Alpha virt. eigenvalues -- 1.17888 1.18649 1.20068 1.20216 1.20786 Alpha virt. eigenvalues -- 1.21431 1.22151 1.22426 1.22734 1.22954 Alpha virt. eigenvalues -- 1.23685 1.24138 1.24975 1.24984 1.25738 Alpha virt. eigenvalues -- 1.25947 1.26538 1.27152 1.27601 1.28188 Alpha virt. eigenvalues -- 1.28619 1.29208 1.29586 1.30229 1.31247 Alpha virt. eigenvalues -- 1.31807 1.32318 1.32644 1.33385 1.33847 Alpha virt. eigenvalues -- 1.33880 1.34722 1.36410 1.37030 1.37385 Alpha virt. eigenvalues -- 1.38379 1.38716 1.39846 1.40093 1.41708 Alpha virt. eigenvalues -- 1.41877 1.42797 1.43081 1.43880 1.44509 Alpha virt. eigenvalues -- 1.45122 1.45867 1.47587 1.47738 1.48287 Alpha virt. eigenvalues -- 1.48698 1.48934 1.50064 1.50264 1.51082 Alpha virt. eigenvalues -- 1.51194 1.51753 1.53456 1.53643 1.54464 Alpha virt. eigenvalues -- 1.54720 1.55897 1.56270 1.57014 1.58617 Alpha virt. eigenvalues -- 1.58806 1.59558 1.59856 1.60921 1.61204 Alpha virt. eigenvalues -- 1.61948 1.62514 1.62865 1.64248 1.66196 Alpha virt. eigenvalues -- 1.66249 1.66977 1.67152 1.68486 1.69821 Alpha virt. eigenvalues -- 1.70603 1.71367 1.72367 1.72682 1.73190 Alpha virt. eigenvalues -- 1.74409 1.75045 1.76254 1.77586 1.77981 Alpha virt. eigenvalues -- 1.78275 1.79131 1.79592 1.81117 1.81546 Alpha virt. eigenvalues -- 1.83427 1.84276 1.84674 1.86203 1.86594 Alpha virt. eigenvalues -- 1.87032 1.87851 1.88235 1.89808 1.90170 Alpha virt. eigenvalues -- 1.90575 1.91056 1.91709 1.92087 1.92161 Alpha virt. eigenvalues -- 1.92821 1.92979 1.93797 1.94184 1.94271 Alpha virt. eigenvalues -- 1.95201 1.95995 1.96412 1.96501 1.96952 Alpha virt. eigenvalues -- 1.97516 1.97873 1.98227 1.98500 1.99071 Alpha virt. eigenvalues -- 1.99276 1.99382 2.00181 2.00330 2.00563 Alpha virt. eigenvalues -- 2.00980 2.01300 2.01554 2.02067 2.02709 Alpha virt. eigenvalues -- 2.03006 2.03279 2.04138 2.04373 2.05399 Alpha virt. eigenvalues -- 2.05869 2.06899 2.07317 2.08116 2.08317 Alpha virt. eigenvalues -- 2.08847 2.09410 2.09930 2.10608 2.11424 Alpha virt. eigenvalues -- 2.12080 2.12434 2.12677 2.13930 2.14613 Alpha virt. eigenvalues -- 2.14828 2.16406 2.16898 2.17399 2.18081 Alpha virt. eigenvalues -- 2.18682 2.18890 2.19718 2.20540 2.21479 Alpha virt. eigenvalues -- 2.21922 2.22123 2.23290 2.23686 2.24966 Alpha virt. eigenvalues -- 2.25092 2.25416 2.25708 2.26210 2.26615 Alpha virt. eigenvalues -- 2.26846 2.27599 2.27951 2.28399 2.28892 Alpha virt. eigenvalues -- 2.28985 2.29724 2.31018 2.31861 2.31978 Alpha virt. eigenvalues -- 2.32779 2.33553 2.34163 2.34524 2.34650 Alpha virt. eigenvalues -- 2.35100 2.35776 2.36657 2.37285 2.38163 Alpha virt. eigenvalues -- 2.38656 2.39048 2.39550 2.40106 2.41370 Alpha virt. eigenvalues -- 2.41449 2.42162 2.42607 2.43614 2.43756 Alpha virt. eigenvalues -- 2.44108 2.44645 2.45226 2.45890 2.46315 Alpha virt. eigenvalues -- 2.47202 2.47602 2.47940 2.48251 2.48435 Alpha virt. eigenvalues -- 2.49013 2.49105 2.49310 2.50774 2.50998 Alpha virt. eigenvalues -- 2.51959 2.52257 2.53497 2.53675 2.54534 Alpha virt. eigenvalues -- 2.55643 2.56121 2.57083 2.59286 2.61077 Alpha virt. eigenvalues -- 2.62273 2.62468 2.64403 2.64963 2.65593 Alpha virt. eigenvalues -- 2.69380 2.69799 2.71217 2.72384 2.73259 Alpha virt. eigenvalues -- 2.73997 2.74310 2.74603 2.75742 2.75959 Alpha virt. eigenvalues -- 2.78587 2.78949 2.79771 2.80444 2.81644 Alpha virt. eigenvalues -- 2.82470 2.84342 2.85156 2.85438 2.87820 Alpha virt. eigenvalues -- 2.88737 2.90592 2.91779 2.92261 2.92934 Alpha virt. eigenvalues -- 2.93732 2.94786 2.95868 2.96969 2.98197 Alpha virt. eigenvalues -- 2.99380 3.00482 3.01809 3.04823 3.05153 Alpha virt. eigenvalues -- 3.07157 3.07763 3.08796 3.09240 3.10713 Alpha virt. eigenvalues -- 3.11133 3.11589 3.12181 3.13243 3.14130 Alpha virt. eigenvalues -- 3.16193 3.17065 3.17330 3.17503 3.19345 Alpha virt. eigenvalues -- 3.20436 3.20910 3.22681 3.29379 3.31719 Alpha virt. eigenvalues -- 3.36650 3.43723 3.44694 3.45910 3.47166 Alpha virt. eigenvalues -- 3.49026 3.49645 3.52347 3.55315 3.59550 Alpha virt. eigenvalues -- 3.63022 3.67329 3.70559 3.84596 3.86191 Alpha virt. eigenvalues -- 3.89588 3.94042 3.96164 3.96891 4.29746 Alpha virt. eigenvalues -- 4.32705 4.46674 4.48276 4.53477 4.55090 Alpha virt. eigenvalues -- 5.00061 5.07798 5.14466 5.16030 5.19735 Alpha virt. eigenvalues -- 5.23438 5.24592 5.27244 5.29317 5.30978 Alpha virt. eigenvalues -- 5.36616 5.37600 5.40490 5.44341 5.49107 Alpha virt. eigenvalues -- 5.55163 5.60222 5.63317 5.64200 5.65191 Alpha virt. eigenvalues -- 5.72280 5.77127 8.44149 8.59093 8.65854 Alpha virt. eigenvalues -- 35.62920 35.66952 49.99842 50.05703 50.09432 Alpha virt. eigenvalues -- 50.12318 50.17084 50.18908 50.20248 121.09280 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -1.123734 2 N -0.734876 3 O -0.616766 4 O -0.692525 5 C 0.234092 6 C 0.091272 7 C -0.287841 8 H 0.151721 9 C 0.143961 10 C -0.297411 11 H 0.153000 12 C 0.077879 13 C -0.590144 14 H 0.218921 15 H 0.199246 16 C -0.005807 17 C -0.009435 18 H 0.165535 19 C -0.580657 20 H 0.179136 21 H 0.172952 22 H 0.178394 23 C -0.279774 24 H 0.235452 25 H 0.281769 26 C -0.225259 27 H 0.283141 28 H 0.236169 29 C -0.353649 30 H 0.215933 31 H 0.191952 32 C -0.348001 33 H 0.190573 34 H 0.206155 35 H 0.252511 36 H 0.208957 37 C -0.369770 38 H 0.187084 39 H 0.258235 40 C -0.352323 41 H 0.179200 42 H 0.222528 43 C -0.196235 44 H 0.252590 45 H 0.215640 46 C -0.275509 47 H 0.217466 48 H 0.258485 49 C 0.106603 50 C -0.299791 51 H 0.160267 52 C 0.145879 53 C -0.287698 54 H 0.157473 55 C 0.111461 56 C 0.167049 57 C -0.579876 58 H 0.175055 59 H 0.178624 60 H 0.185452 61 C -0.587702 62 H 0.201138 63 H 0.168699 64 H 0.220850 65 O -0.519997 66 C -0.010034 67 C 0.438822 68 O -0.502063 69 O -0.279268 70 C -0.062091 71 C 0.458363 72 O -0.499779 73 O -0.346919 74 C 0.025599 75 H 0.201648 76 C -0.515389 77 H 0.183321 78 H 0.191874 79 H 0.189770 80 C -0.527489 81 H 0.186131 82 H 0.209244 83 H 0.183218 84 Al 1.433968 85 C -0.562053 86 H 0.195300 87 H 0.250364 88 H 0.201256 89 C -0.539915 90 H 0.204984 91 H 0.221950 92 H 0.216534 93 H 0.187071 94 H 0.241864 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.123734 2 N -0.734876 3 O -0.616766 4 O -0.692525 5 C 0.234092 6 C 0.091272 7 C -0.136121 9 C 0.143961 10 C -0.144411 12 C 0.077879 13 C -0.006442 16 C 0.246704 17 C 0.199521 19 C -0.050176 23 C 0.237448 26 C 0.294051 29 C 0.054236 32 C 0.048727 37 C 0.075549 40 C 0.049405 43 C 0.271996 46 C 0.200442 49 C 0.106603 50 C -0.139524 52 C 0.145879 53 C -0.130225 55 C 0.111461 56 C 0.167049 57 C -0.040746 61 C 0.002985 65 O -0.519997 66 C 0.177038 67 C 0.438822 68 O -0.502063 69 O -0.279268 70 C 0.179773 71 C 0.458363 72 O -0.499779 73 O -0.346919 74 C 0.227247 76 C 0.049576 80 C 0.051104 84 Al 1.433968 85 C 0.084867 89 C 0.103553 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 23455.7996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7073 Y= -4.9299 Z= -8.8290 Tot= 10.2553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0969 YY= -255.4383 ZZ= -270.0201 XY= 4.5731 XZ= -7.8148 YZ= -2.6429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7549 YY= 3.4135 ZZ= -11.1683 XY= 4.5731 XZ= -7.8148 YZ= -2.6429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 238.7649 YYY= -60.9933 ZZZ= -52.2524 XYY= -19.7210 XXY= -27.5185 XXZ= -124.1581 XZZ= 15.5601 YZZ= -38.1059 YYZ= -0.8010 XYZ= -12.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15996.9783 YYYY= -8154.9204 ZZZZ= -5296.8247 XXXY= -167.4347 XXXZ= -349.6021 YYYX= 92.3739 YYYZ= 20.5389 ZZZX= -204.9744 ZZZY= -81.0437 XXYY= -4296.9069 XXZZ= -3693.9927 YYZZ= -2269.9071 XXYZ= 0.1521 YYXZ= 6.8343 ZZXY= -79.7331 N-N= 6.757087156715D+03 E-N=-1.875610076089D+04 KE= 2.230698446477D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 3 14:48:39 2015, MaxMem= 5426380800 cpu: 12.3 (Enter /apps/gaussian/g09_c01/g09/l9999.exe) 1\1\GINC-CX1-6-1-11\FOpt\RwB97XD\Gen\C35H49Al1N2O7\APBUCHAR\03-May-201 5\0\\#p opt freq=NoRaman rwb97xd gen scrf=(cpcm,solvent=toluene) geom= (nocrowd) temperature=373.15\\MDJ61\\0,1\N,0.7681762716,-0.0189617156, 1.0607001494\N,2.0420203012,-2.3946367602,0.2657975574\O,-0.1892417153 ,0.5037671308,-1.4132457788\O,2.3863863315,-0.3372020534,-1.6727068725 \C,-0.1150126797,1.7961194454,-1.1287958835\C,-0.7061610579,2.71659278 29,-2.025306585\C,-0.6679427528,4.073162328,-1.7343526122\H,-1.1214601 28,4.7703783861,-2.4376919614\C,-0.0607575861,4.574204978,-0.575942149 2\C,0.5221497803,3.6580573054,0.2899911078\H,1.011044607,4.0167234553, 1.1953209388\C,0.5175427461,2.2832285864,0.0308342949\C,-1.3130307181, 2.1946094273,-3.298851309\H,-2.0089485062,1.3715428695,-3.1092893735\H ,-0.5356637034,1.7895977069,-3.9589672122\C,1.5665778595,-0.7783042438 ,2.0712544633\C,1.6393421231,-2.2569761389,1.6853741131\H,-1.839077621 ,2.988028632,-3.8388009572\C,-0.0506589183,6.0557254118,-0.2888312197\ H,0.3704738709,6.6214085157,-1.1280286594\H,0.5446230639,6.2853800031, 0.6006228667\H,-1.0644678462,6.438028372,-0.1182173511\C,1.2736401841, 1.3882107499,0.9862732928\H,1.2295951535,1.8229140215,1.9939442843\H,2 .3298526,1.3386657448,0.7063519288\C,-0.6447115075,0.0081230315,1.5777 797823\H,-1.2427768583,-0.7173219788,1.029599514\H,-1.0566911306,0.994 6904632,1.364790753\C,-0.5960124456,-0.2948079777,3.0866212974\H,-1.19 53942437,-1.1814270477,3.3061458004\H,-1.0111168605,0.5307379403,3.669 8772024\C,0.889391851,-0.5205455939,3.4215026519\H,1.0448231983,-1.353 2672696,4.1132960461\H,1.322393452,0.3690399763,3.8884874951\H,2.58268 42298,-0.3783787445,2.0512285466\H,2.4030597855,-2.7272706723,2.325889 0827\C,0.3402489685,-3.0733882615,1.7812244625\H,0.1738143087,-3.42118 83072,2.8038090001\H,-0.5276521272,-2.482941338,1.4904580211\C,0.51688 52303,-4.2201710944,0.77221163\H,0.7104974502,-5.1729436233,1.27244905 72\H,-0.3780857408,-4.3301451106,0.1586128063\C,1.7199815361,-3.810265 792,-0.0812732952\H,1.5370106204,-3.8788919629,-1.152882486\H,2.593061 1763,-4.4274102474,0.1719591631\C,3.5021364492,-2.2185133001,0.0238846 11\H,4.0524048423,-2.7986509915,0.7789954157\H,3.6878286167,-2.6892647 296,-0.9482361195\C,4.0317856715,-0.8149100007,-0.0429636964\C,5.10566 96858,-0.3908200319,0.738518772\H,5.5189711679,-1.0678292343,1.4851292 866\C,5.6620121558,0.8761208064,0.5711804956\C,5.1179606882,1.70319361 8,-0.4179400386\H,5.5446261489,2.6939664704,-0.567747649\C,4.039016518 3,1.3186173816,-1.2114984564\C,3.4769688228,0.0452828616,-1.0006326218 \C,6.8401901193,1.3291870646,1.3988102842\H,6.8701328611,0.8159871821, 2.3653908505\H,6.8010008283,2.4067780836,1.5891584837\H,7.7890486207,1 .1237343807,0.8877944444\C,3.4380324449,2.2326566752,-2.2441913695\H,3 .4013880417,1.7447621914,-3.2243457368\H,4.0175800187,3.1561414465,-2. 3353923833\H,2.4063072392,2.4955439305,-1.9838512458\O,-0.1225673873,- 2.1679633977,-1.4198353986\C,-1.0777154777,-2.1932745695,-2.4182169428 \C,-2.3689923125,-1.4375166806,-2.0847752635\O,-3.1702935355,-1.073008 2059,-2.913638995\O,-2.5785946209,-1.3146571419,-0.7688498382\C,-3.781 7991364,-0.6753058982,-0.3617856394\C,-4.0586379981,-1.1505189079,1.06 09708168\O,-3.3423827911,-1.8664438075,1.7150121842\O,-5.2170882062,-0 .6512820141,1.4814410066\C,-5.6658963234,-0.9714624306,2.8248237491\H, -4.7787766574,-1.0168236411,3.4629134606\C,-6.5648152228,0.1762962835, 3.2463704585\H,-6.91785072,0.0097004431,4.2686925572\H,-6.022338103,1. 1255718293,3.2166486358\H,-7.4350836892,0.2475544243,2.5859639346\C,-6 .3710005223,-2.3187494182,2.8128820762\H,-7.2388947843,-2.289349427,2. 1458798744\H,-5.6945858397,-3.1119813313,2.4832891004\H,-6.7175119663, -2.5605661322,3.8226710645\Al,0.8760333329,-0.8452065731,-0.842757126\ C,-0.5347415345,-1.7370513202,-3.7734684764\H,-1.2827302,-1.8536400124 ,-4.5618269744\H,-0.2346986833,-0.6862741364,-3.7213828885\H,0.3411825 721,-2.3448153634,-4.0203336389\C,-3.6718483327,0.8452444693,-0.459564 2849\H,-2.8180061944,1.2135803132,0.1131996894\H,-3.5336135247,1.13164 0859,-1.5031407216\H,-4.5871785912,1.3084510638,-0.0841076907\H,-1.422 7452591,-3.237806667,-2.5255773983\H,-4.6063739248,-1.0228888441,-0.99 4188711\\Version=EM64L-G09RevC.01\State=1-A\HF=-2241.6273502\RMSD=2.07 0e-09\RMSF=4.197e-06\Dipole=0.0477852,-0.6074812,3.9884539\Quadrupole= 6.2364576,0.4496434,-6.686101,-4.7115651,-5.780738,-2.4448554\PG=C01 [ X(C35H49Al1N2O7)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Leave Link 9999 at Sun May 3 14:48:39 2015, MaxMem= 5426380800 cpu: 0.5 Job cpu time: 3 days 6 hours 36 minutes 47.9 seconds. File lengths (MBytes): RWF= 841 Int= 0 D2E= 0 Chk= 58 Scr= 2 Normal termination of Gaussian 09 at Sun May 3 14:48:39 2015. (Enter /apps/gaussian/g09_c01/g09/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=373150/1,3; 2/12=1,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,72=13,74=-58,82=7,116=1/1,2,3; 4/5=101/1; 5/5=2,53=13,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Sun May 3 14:48:39 2015, MaxMem= 5426380800 cpu: 0.6 (Enter /apps/gaussian/g09_c01/g09/l101.exe) Structure from the checkpoint file: chk.chk ----- MDJ61 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.7681762716,-0.0189617156,1.0607001494 N,0,2.0420203012,-2.3946367602,0.2657975574 O,0,-0.1892417153,0.5037671308,-1.4132457788 O,0,2.3863863315,-0.3372020534,-1.6727068725 C,0,-0.1150126797,1.7961194454,-1.1287958835 C,0,-0.7061610579,2.7165927829,-2.025306585 C,0,-0.6679427528,4.073162328,-1.7343526122 H,0,-1.121460128,4.7703783861,-2.4376919614 C,0,-0.0607575861,4.574204978,-0.5759421492 C,0,0.5221497803,3.6580573054,0.2899911078 H,0,1.011044607,4.0167234553,1.1953209388 C,0,0.5175427461,2.2832285864,0.0308342949 C,0,-1.3130307181,2.1946094273,-3.298851309 H,0,-2.0089485062,1.3715428695,-3.1092893735 H,0,-0.5356637034,1.7895977069,-3.9589672122 C,0,1.5665778595,-0.7783042438,2.0712544633 C,0,1.6393421231,-2.2569761389,1.6853741131 H,0,-1.839077621,2.988028632,-3.8388009572 C,0,-0.0506589183,6.0557254118,-0.2888312197 H,0,0.3704738709,6.6214085157,-1.1280286594 H,0,0.5446230639,6.2853800031,0.6006228667 H,0,-1.0644678462,6.438028372,-0.1182173511 C,0,1.2736401841,1.3882107499,0.9862732928 H,0,1.2295951535,1.8229140215,1.9939442843 H,0,2.3298526,1.3386657448,0.7063519288 C,0,-0.6447115075,0.0081230315,1.5777797823 H,0,-1.2427768583,-0.7173219788,1.029599514 H,0,-1.0566911306,0.9946904632,1.364790753 C,0,-0.5960124456,-0.2948079777,3.0866212974 H,0,-1.1953942437,-1.1814270477,3.3061458004 H,0,-1.0111168605,0.5307379403,3.6698772024 C,0,0.889391851,-0.5205455939,3.4215026519 H,0,1.0448231983,-1.3532672696,4.1132960461 H,0,1.322393452,0.3690399763,3.8884874951 H,0,2.5826842298,-0.3783787445,2.0512285466 H,0,2.4030597855,-2.7272706723,2.3258890827 C,0,0.3402489685,-3.0733882615,1.7812244625 H,0,0.1738143087,-3.4211883072,2.8038090001 H,0,-0.5276521272,-2.482941338,1.4904580211 C,0,0.5168852303,-4.2201710944,0.77221163 H,0,0.7104974502,-5.1729436233,1.2724490572 H,0,-0.3780857408,-4.3301451106,0.1586128063 C,0,1.7199815361,-3.810265792,-0.0812732952 H,0,1.5370106204,-3.8788919629,-1.152882486 H,0,2.5930611763,-4.4274102474,0.1719591631 C,0,3.5021364492,-2.2185133001,0.023884611 H,0,4.0524048423,-2.7986509915,0.7789954157 H,0,3.6878286167,-2.6892647296,-0.9482361195 C,0,4.0317856715,-0.8149100007,-0.0429636964 C,0,5.1056696858,-0.3908200319,0.738518772 H,0,5.5189711679,-1.0678292343,1.4851292866 C,0,5.6620121558,0.8761208064,0.5711804956 C,0,5.1179606882,1.703193618,-0.4179400386 H,0,5.5446261489,2.6939664704,-0.567747649 C,0,4.0390165183,1.3186173816,-1.2114984564 C,0,3.4769688228,0.0452828616,-1.0006326218 C,0,6.8401901193,1.3291870646,1.3988102842 H,0,6.8701328611,0.8159871821,2.3653908505 H,0,6.8010008283,2.4067780836,1.5891584837 H,0,7.7890486207,1.1237343807,0.8877944444 C,0,3.4380324449,2.2326566752,-2.2441913695 H,0,3.4013880417,1.7447621914,-3.2243457368 H,0,4.0175800187,3.1561414465,-2.3353923833 H,0,2.4063072392,2.4955439305,-1.9838512458 O,0,-0.1225673873,-2.1679633977,-1.4198353986 C,0,-1.0777154777,-2.1932745695,-2.4182169428 C,0,-2.3689923125,-1.4375166806,-2.0847752635 O,0,-3.1702935355,-1.0730082059,-2.913638995 O,0,-2.5785946209,-1.3146571419,-0.7688498382 C,0,-3.7817991364,-0.6753058982,-0.3617856394 C,0,-4.0586379981,-1.1505189079,1.0609708168 O,0,-3.3423827911,-1.8664438075,1.7150121842 O,0,-5.2170882062,-0.6512820141,1.4814410066 C,0,-5.6658963234,-0.9714624306,2.8248237491 H,0,-4.7787766574,-1.0168236411,3.4629134606 C,0,-6.5648152228,0.1762962835,3.2463704585 H,0,-6.91785072,0.0097004431,4.2686925572 H,0,-6.022338103,1.1255718293,3.2166486358 H,0,-7.4350836892,0.2475544243,2.5859639346 C,0,-6.3710005223,-2.3187494182,2.8128820762 H,0,-7.2388947843,-2.289349427,2.1458798744 H,0,-5.6945858397,-3.1119813313,2.4832891004 H,0,-6.7175119663,-2.5605661322,3.8226710645 Al,0,0.8760333329,-0.8452065731,-0.842757126 C,0,-0.5347415345,-1.7370513202,-3.7734684764 H,0,-1.2827302,-1.8536400124,-4.5618269744 H,0,-0.2346986833,-0.6862741364,-3.7213828885 H,0,0.3411825721,-2.3448153634,-4.0203336389 C,0,-3.6718483327,0.8452444693,-0.4595642849 H,0,-2.8180061944,1.2135803132,0.1131996894 H,0,-3.5336135247,1.131640859,-1.5031407216 H,0,-4.5871785912,1.3084510638,-0.0841076907 H,0,-1.4227452591,-3.237806667,-2.5255773983 H,0,-4.6063739248,-1.0228888441,-0.994188711 Recover connectivity data from disk. NAtoms= 94 NQM= 0 NQMF= 0 NMMI= 94 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 14 16 16 12 12 12 1 12 12 AtmWgt= 14.0030740 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 2 2 0 0 0 0 0 1 0 0 AtZEff= -4.5500000 -4.5500000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 1 12 12 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 1 1 0 0 1 0 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 1 1 1 12 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 1 0 1 1 0 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 12 1 1 12 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 0 1 1 0 0 AtZEff= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 12 1 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 1 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 1 1 16 12 12 16 16 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 NucSpn= 0 1 1 1 0 0 0 0 0 0 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 16 16 12 1 12 1 1 1 12 AtmWgt= 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 0 0 1 0 1 1 1 0 AtZEff= -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 27 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 26.9815413 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 5 0 1 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -11.5300000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 14.6600000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 3.6415040 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 Atom 91 92 93 94 IAtWgt= 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sun May 3 14:48:39 2015, MaxMem= 5426380800 cpu: 3.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.4951 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.4971 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.5048 calculate D2E/DX2 analytically ! ! R4 R(1,84) 2.0779 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.482 calculate D2E/DX2 analytically ! ! R6 R(2,43) 1.4927 calculate D2E/DX2 analytically ! ! R7 R(2,46) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(2,84) 2.2336 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.3254 calculate D2E/DX2 analytically ! ! R10 R(3,84) 1.8111 calculate D2E/DX2 analytically ! ! R11 R(4,56) 1.3369 calculate D2E/DX2 analytically ! ! R12 R(4,84) 1.7967 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4144 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.4079 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.3879 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.5042 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.4006 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.3889 calculate D2E/DX2 analytically ! ! R20 R(9,19) 1.5091 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.399 calculate D2E/DX2 analytically ! ! R23 R(12,23) 1.5118 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0973 calculate D2E/DX2 analytically ! ! R26 R(13,18) 1.0944 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.5299 calculate D2E/DX2 analytically ! ! R28 R(16,32) 1.5324 calculate D2E/DX2 analytically ! ! R29 R(16,35) 1.0922 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.1021 calculate D2E/DX2 analytically ! ! R31 R(17,37) 1.5373 calculate D2E/DX2 analytically ! ! R32 R(19,20) 1.0962 calculate D2E/DX2 analytically ! ! R33 R(19,21) 1.0946 calculate D2E/DX2 analytically ! ! R34 R(19,22) 1.0968 calculate D2E/DX2 analytically ! ! R35 R(23,24) 1.0983 calculate D2E/DX2 analytically ! ! R36 R(23,25) 1.0938 calculate D2E/DX2 analytically ! ! R37 R(26,27) 1.0883 calculate D2E/DX2 analytically ! ! R38 R(26,28) 1.0901 calculate D2E/DX2 analytically ! ! R39 R(26,29) 1.5397 calculate D2E/DX2 analytically ! ! R40 R(29,30) 1.0925 calculate D2E/DX2 analytically ! ! R41 R(29,31) 1.0927 calculate D2E/DX2 analytically ! ! R42 R(29,32) 1.5393 calculate D2E/DX2 analytically ! ! R43 R(32,33) 1.0937 calculate D2E/DX2 analytically ! ! R44 R(32,34) 1.094 calculate D2E/DX2 analytically ! ! R45 R(37,38) 1.0929 calculate D2E/DX2 analytically ! ! R46 R(37,39) 1.0892 calculate D2E/DX2 analytically ! ! R47 R(37,40) 1.5377 calculate D2E/DX2 analytically ! ! R48 R(40,41) 1.0934 calculate D2E/DX2 analytically ! ! R49 R(40,42) 1.0907 calculate D2E/DX2 analytically ! ! R50 R(40,43) 1.531 calculate D2E/DX2 analytically ! ! R51 R(43,44) 1.0893 calculate D2E/DX2 analytically ! ! R52 R(43,45) 1.0988 calculate D2E/DX2 analytically ! ! R53 R(46,47) 1.0998 calculate D2E/DX2 analytically ! ! R54 R(46,48) 1.096 calculate D2E/DX2 analytically ! ! R55 R(46,49) 1.5017 calculate D2E/DX2 analytically ! ! R56 R(49,50) 1.3942 calculate D2E/DX2 analytically ! ! R57 R(49,56) 1.4017 calculate D2E/DX2 analytically ! ! R58 R(50,51) 1.0893 calculate D2E/DX2 analytically ! ! R59 R(50,52) 1.3938 calculate D2E/DX2 analytically ! ! R60 R(52,53) 1.3994 calculate D2E/DX2 analytically ! ! R61 R(52,57) 1.5094 calculate D2E/DX2 analytically ! ! R62 R(53,54) 1.0891 calculate D2E/DX2 analytically ! ! R63 R(53,55) 1.3935 calculate D2E/DX2 analytically ! ! R64 R(55,56) 1.4077 calculate D2E/DX2 analytically ! ! R65 R(55,61) 1.5044 calculate D2E/DX2 analytically ! ! R66 R(57,58) 1.0948 calculate D2E/DX2 analytically ! ! R67 R(57,59) 1.095 calculate D2E/DX2 analytically ! ! R68 R(57,60) 1.0971 calculate D2E/DX2 analytically ! ! R69 R(61,62) 1.0955 calculate D2E/DX2 analytically ! ! R70 R(61,63) 1.0941 calculate D2E/DX2 analytically ! ! R71 R(61,64) 1.0961 calculate D2E/DX2 analytically ! ! R72 R(65,66) 1.3819 calculate D2E/DX2 analytically ! ! R73 R(65,84) 1.755 calculate D2E/DX2 analytically ! ! R74 R(66,67) 1.5329 calculate D2E/DX2 analytically ! ! R75 R(66,85) 1.5296 calculate D2E/DX2 analytically ! ! R76 R(66,93) 1.1053 calculate D2E/DX2 analytically ! ! R77 R(67,68) 1.2091 calculate D2E/DX2 analytically ! ! R78 R(67,69) 1.3382 calculate D2E/DX2 analytically ! ! R79 R(69,70) 1.422 calculate D2E/DX2 analytically ! ! R80 R(70,71) 1.5254 calculate D2E/DX2 analytically ! ! R81 R(70,89) 1.5277 calculate D2E/DX2 analytically ! ! R82 R(70,94) 1.0958 calculate D2E/DX2 analytically ! ! R83 R(71,72) 1.2055 calculate D2E/DX2 analytically ! ! R84 R(71,73) 1.3297 calculate D2E/DX2 analytically ! ! R85 R(73,74) 1.4521 calculate D2E/DX2 analytically ! ! R86 R(74,75) 1.0937 calculate D2E/DX2 analytically ! ! R87 R(74,76) 1.5176 calculate D2E/DX2 analytically ! ! R88 R(74,80) 1.5207 calculate D2E/DX2 analytically ! ! R89 R(76,77) 1.0943 calculate D2E/DX2 analytically ! ! R90 R(76,78) 1.0937 calculate D2E/DX2 analytically ! ! R91 R(76,79) 1.0948 calculate D2E/DX2 analytically ! ! R92 R(80,81) 1.095 calculate D2E/DX2 analytically ! ! R93 R(80,82) 1.0933 calculate D2E/DX2 analytically ! ! R94 R(80,83) 1.0946 calculate D2E/DX2 analytically ! ! R95 R(85,86) 1.093 calculate D2E/DX2 analytically ! ! R96 R(85,87) 1.094 calculate D2E/DX2 analytically ! ! R97 R(85,88) 1.0943 calculate D2E/DX2 analytically ! ! R98 R(89,90) 1.0921 calculate D2E/DX2 analytically ! ! R99 R(89,91) 1.091 calculate D2E/DX2 analytically ! ! R100 R(89,92) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(16,1,23) 109.3112 calculate D2E/DX2 analytically ! ! A2 A(16,1,26) 106.158 calculate D2E/DX2 analytically ! ! A3 A(16,1,84) 112.924 calculate D2E/DX2 analytically ! ! A4 A(23,1,26) 108.4928 calculate D2E/DX2 analytically ! ! A5 A(23,1,84) 108.1015 calculate D2E/DX2 analytically ! ! A6 A(26,1,84) 111.7576 calculate D2E/DX2 analytically ! ! A7 A(17,2,43) 104.6072 calculate D2E/DX2 analytically ! ! A8 A(17,2,46) 114.2474 calculate D2E/DX2 analytically ! ! A9 A(17,2,84) 105.6122 calculate D2E/DX2 analytically ! ! A10 A(43,2,46) 106.5993 calculate D2E/DX2 analytically ! ! A11 A(43,2,84) 115.4578 calculate D2E/DX2 analytically ! ! A12 A(46,2,84) 110.4176 calculate D2E/DX2 analytically ! ! A13 A(5,3,84) 128.7368 calculate D2E/DX2 analytically ! ! A14 A(56,4,84) 122.3045 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 118.3685 calculate D2E/DX2 analytically ! ! A16 A(3,5,12) 122.6364 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 118.9932 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4525 calculate D2E/DX2 analytically ! ! A19 A(5,6,13) 118.6489 calculate D2E/DX2 analytically ! ! A20 A(7,6,13) 121.8542 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 118.6065 calculate D2E/DX2 analytically ! ! A22 A(6,7,9) 122.342 calculate D2E/DX2 analytically ! ! A23 A(8,7,9) 119.0502 calculate D2E/DX2 analytically ! ! A24 A(7,9,10) 117.4936 calculate D2E/DX2 analytically ! ! A25 A(7,9,19) 120.7606 calculate D2E/DX2 analytically ! ! A26 A(10,9,19) 121.7455 calculate D2E/DX2 analytically ! ! A27 A(9,10,11) 119.2888 calculate D2E/DX2 analytically ! ! A28 A(9,10,12) 122.0963 calculate D2E/DX2 analytically ! ! A29 A(11,10,12) 118.6104 calculate D2E/DX2 analytically ! ! A30 A(5,12,10) 119.6072 calculate D2E/DX2 analytically ! ! A31 A(5,12,23) 122.7119 calculate D2E/DX2 analytically ! ! A32 A(10,12,23) 117.5841 calculate D2E/DX2 analytically ! ! A33 A(6,13,14) 111.77 calculate D2E/DX2 analytically ! ! A34 A(6,13,15) 110.5848 calculate D2E/DX2 analytically ! ! A35 A(6,13,18) 111.1033 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 106.0873 calculate D2E/DX2 analytically ! ! A37 A(14,13,18) 108.9678 calculate D2E/DX2 analytically ! ! A38 A(15,13,18) 108.1374 calculate D2E/DX2 analytically ! ! A39 A(1,16,17) 110.2304 calculate D2E/DX2 analytically ! ! A40 A(1,16,32) 105.9119 calculate D2E/DX2 analytically ! ! A41 A(1,16,35) 107.365 calculate D2E/DX2 analytically ! ! A42 A(17,16,32) 113.9434 calculate D2E/DX2 analytically ! ! A43 A(17,16,35) 107.7604 calculate D2E/DX2 analytically ! ! A44 A(32,16,35) 111.4511 calculate D2E/DX2 analytically ! ! A45 A(2,17,16) 110.139 calculate D2E/DX2 analytically ! ! A46 A(2,17,36) 109.1937 calculate D2E/DX2 analytically ! ! A47 A(2,17,37) 103.8866 calculate D2E/DX2 analytically ! ! A48 A(16,17,36) 107.3852 calculate D2E/DX2 analytically ! ! A49 A(16,17,37) 117.2165 calculate D2E/DX2 analytically ! ! A50 A(36,17,37) 108.8274 calculate D2E/DX2 analytically ! ! A51 A(9,19,20) 111.3175 calculate D2E/DX2 analytically ! ! A52 A(9,19,21) 111.3578 calculate D2E/DX2 analytically ! ! A53 A(9,19,22) 111.4434 calculate D2E/DX2 analytically ! ! A54 A(20,19,21) 107.7506 calculate D2E/DX2 analytically ! ! A55 A(20,19,22) 107.1164 calculate D2E/DX2 analytically ! ! A56 A(21,19,22) 107.6456 calculate D2E/DX2 analytically ! ! A57 A(1,23,12) 114.7732 calculate D2E/DX2 analytically ! ! A58 A(1,23,24) 108.2325 calculate D2E/DX2 analytically ! ! A59 A(1,23,25) 107.2285 calculate D2E/DX2 analytically ! ! A60 A(12,23,24) 108.9929 calculate D2E/DX2 analytically ! ! A61 A(12,23,25) 110.3662 calculate D2E/DX2 analytically ! ! A62 A(24,23,25) 106.9446 calculate D2E/DX2 analytically ! ! A63 A(1,26,27) 109.3229 calculate D2E/DX2 analytically ! ! A64 A(1,26,28) 107.6974 calculate D2E/DX2 analytically ! ! A65 A(1,26,29) 107.6677 calculate D2E/DX2 analytically ! ! A66 A(27,26,28) 107.2868 calculate D2E/DX2 analytically ! ! A67 A(27,26,29) 112.3229 calculate D2E/DX2 analytically ! ! A68 A(28,26,29) 112.4244 calculate D2E/DX2 analytically ! ! A69 A(26,29,30) 109.8297 calculate D2E/DX2 analytically ! ! A70 A(26,29,31) 111.2481 calculate D2E/DX2 analytically ! ! A71 A(26,29,32) 105.8166 calculate D2E/DX2 analytically ! ! A72 A(30,29,31) 107.3049 calculate D2E/DX2 analytically ! ! A73 A(30,29,32) 111.5117 calculate D2E/DX2 analytically ! ! A74 A(31,29,32) 111.1768 calculate D2E/DX2 analytically ! ! A75 A(16,32,29) 105.0351 calculate D2E/DX2 analytically ! ! A76 A(16,32,33) 111.4984 calculate D2E/DX2 analytically ! ! A77 A(16,32,34) 109.7539 calculate D2E/DX2 analytically ! ! A78 A(29,32,33) 112.7307 calculate D2E/DX2 analytically ! ! A79 A(29,32,34) 110.8263 calculate D2E/DX2 analytically ! ! A80 A(33,32,34) 107.0292 calculate D2E/DX2 analytically ! ! A81 A(17,37,38) 110.8573 calculate D2E/DX2 analytically ! ! A82 A(17,37,39) 111.642 calculate D2E/DX2 analytically ! ! A83 A(17,37,40) 104.956 calculate D2E/DX2 analytically ! ! A84 A(38,37,39) 107.5146 calculate D2E/DX2 analytically ! ! A85 A(38,37,40) 113.2129 calculate D2E/DX2 analytically ! ! A86 A(39,37,40) 108.7016 calculate D2E/DX2 analytically ! ! A87 A(37,40,41) 111.7159 calculate D2E/DX2 analytically ! ! A88 A(37,40,42) 110.4938 calculate D2E/DX2 analytically ! ! A89 A(37,40,43) 104.8569 calculate D2E/DX2 analytically ! ! A90 A(41,40,42) 108.3504 calculate D2E/DX2 analytically ! ! A91 A(41,40,43) 110.4388 calculate D2E/DX2 analytically ! ! A92 A(42,40,43) 110.9895 calculate D2E/DX2 analytically ! ! A93 A(2,43,40) 107.0876 calculate D2E/DX2 analytically ! ! A94 A(2,43,44) 108.949 calculate D2E/DX2 analytically ! ! A95 A(2,43,45) 107.918 calculate D2E/DX2 analytically ! ! A96 A(40,43,44) 113.5509 calculate D2E/DX2 analytically ! ! A97 A(40,43,45) 110.2162 calculate D2E/DX2 analytically ! ! A98 A(44,43,45) 108.9547 calculate D2E/DX2 analytically ! ! A99 A(2,46,47) 108.4441 calculate D2E/DX2 analytically ! ! A100 A(2,46,48) 105.0224 calculate D2E/DX2 analytically ! ! A101 A(2,46,49) 117.5933 calculate D2E/DX2 analytically ! ! A102 A(47,46,48) 107.3172 calculate D2E/DX2 analytically ! ! A103 A(47,46,49) 110.3121 calculate D2E/DX2 analytically ! ! A104 A(48,46,49) 107.5918 calculate D2E/DX2 analytically ! ! A105 A(46,49,50) 122.0749 calculate D2E/DX2 analytically ! ! A106 A(46,49,56) 117.6705 calculate D2E/DX2 analytically ! ! A107 A(50,49,56) 120.0764 calculate D2E/DX2 analytically ! ! A108 A(49,50,51) 119.1685 calculate D2E/DX2 analytically ! ! A109 A(49,50,52) 121.108 calculate D2E/DX2 analytically ! ! A110 A(51,50,52) 119.7214 calculate D2E/DX2 analytically ! ! A111 A(50,52,53) 117.8331 calculate D2E/DX2 analytically ! ! A112 A(50,52,57) 121.2366 calculate D2E/DX2 analytically ! ! A113 A(53,52,57) 120.9041 calculate D2E/DX2 analytically ! ! A114 A(52,53,54) 118.8536 calculate D2E/DX2 analytically ! ! A115 A(52,53,55) 122.7123 calculate D2E/DX2 analytically ! ! A116 A(54,53,55) 118.4293 calculate D2E/DX2 analytically ! ! A117 A(53,55,56) 118.2597 calculate D2E/DX2 analytically ! ! A118 A(53,55,61) 122.1791 calculate D2E/DX2 analytically ! ! A119 A(56,55,61) 119.5318 calculate D2E/DX2 analytically ! ! A120 A(4,56,49) 119.3904 calculate D2E/DX2 analytically ! ! A121 A(4,56,55) 120.6084 calculate D2E/DX2 analytically ! ! A122 A(49,56,55) 119.9588 calculate D2E/DX2 analytically ! ! A123 A(52,57,58) 111.3919 calculate D2E/DX2 analytically ! ! A124 A(52,57,59) 111.2707 calculate D2E/DX2 analytically ! ! A125 A(52,57,60) 111.3133 calculate D2E/DX2 analytically ! ! A126 A(58,57,59) 107.9884 calculate D2E/DX2 analytically ! ! A127 A(58,57,60) 107.4453 calculate D2E/DX2 analytically ! ! A128 A(59,57,60) 107.2304 calculate D2E/DX2 analytically ! ! A129 A(55,61,62) 110.9134 calculate D2E/DX2 analytically ! ! A130 A(55,61,63) 111.0055 calculate D2E/DX2 analytically ! ! A131 A(55,61,64) 111.0218 calculate D2E/DX2 analytically ! ! A132 A(62,61,63) 108.6061 calculate D2E/DX2 analytically ! ! A133 A(62,61,64) 106.7294 calculate D2E/DX2 analytically ! ! A134 A(63,61,64) 108.4194 calculate D2E/DX2 analytically ! ! A135 A(66,65,84) 130.1398 calculate D2E/DX2 analytically ! ! A136 A(65,66,67) 114.5853 calculate D2E/DX2 analytically ! ! A137 A(65,66,85) 112.9107 calculate D2E/DX2 analytically ! ! A138 A(65,66,93) 107.6528 calculate D2E/DX2 analytically ! ! A139 A(67,66,85) 110.1638 calculate D2E/DX2 analytically ! ! A140 A(67,66,93) 102.95 calculate D2E/DX2 analytically ! ! A141 A(85,66,93) 107.8558 calculate D2E/DX2 analytically ! ! A142 A(66,67,68) 123.9021 calculate D2E/DX2 analytically ! ! A143 A(66,67,69) 113.0243 calculate D2E/DX2 analytically ! ! A144 A(68,67,69) 122.8633 calculate D2E/DX2 analytically ! ! A145 A(67,69,70) 117.0847 calculate D2E/DX2 analytically ! ! A146 A(69,70,71) 106.2897 calculate D2E/DX2 analytically ! ! A147 A(69,70,89) 111.6104 calculate D2E/DX2 analytically ! ! A148 A(69,70,94) 109.2015 calculate D2E/DX2 analytically ! ! A149 A(71,70,89) 112.5108 calculate D2E/DX2 analytically ! ! A150 A(71,70,94) 107.6332 calculate D2E/DX2 analytically ! ! A151 A(89,70,94) 109.4483 calculate D2E/DX2 analytically ! ! A152 A(70,71,72) 125.6773 calculate D2E/DX2 analytically ! ! A153 A(70,71,73) 109.6394 calculate D2E/DX2 analytically ! ! A154 A(72,71,73) 124.6831 calculate D2E/DX2 analytically ! ! A155 A(71,73,74) 118.6221 calculate D2E/DX2 analytically ! ! A156 A(73,74,75) 107.3488 calculate D2E/DX2 analytically ! ! A157 A(73,74,76) 105.86 calculate D2E/DX2 analytically ! ! A158 A(73,74,80) 109.3535 calculate D2E/DX2 analytically ! ! A159 A(75,74,76) 110.4724 calculate D2E/DX2 analytically ! ! A160 A(75,74,80) 110.1163 calculate D2E/DX2 analytically ! ! A161 A(76,74,80) 113.4278 calculate D2E/DX2 analytically ! ! A162 A(74,76,77) 109.6 calculate D2E/DX2 analytically ! ! A163 A(74,76,78) 110.7976 calculate D2E/DX2 analytically ! ! A164 A(74,76,79) 110.6414 calculate D2E/DX2 analytically ! ! A165 A(77,76,78) 108.5131 calculate D2E/DX2 analytically ! ! A166 A(77,76,79) 108.4816 calculate D2E/DX2 analytically ! ! A167 A(78,76,79) 108.7463 calculate D2E/DX2 analytically ! ! A168 A(74,80,81) 110.396 calculate D2E/DX2 analytically ! ! A169 A(74,80,82) 110.9953 calculate D2E/DX2 analytically ! ! A170 A(74,80,83) 109.5881 calculate D2E/DX2 analytically ! ! A171 A(81,80,82) 109.039 calculate D2E/DX2 analytically ! ! A172 A(81,80,83) 108.4789 calculate D2E/DX2 analytically ! ! A173 A(82,80,83) 108.2799 calculate D2E/DX2 analytically ! ! A174 A(1,84,2) 81.2739 calculate D2E/DX2 analytically ! ! A175 A(1,84,3) 87.8134 calculate D2E/DX2 analytically ! ! A176 A(1,84,4) 110.7548 calculate D2E/DX2 analytically ! ! A177 A(1,84,65) 124.8482 calculate D2E/DX2 analytically ! ! A178 A(2,84,4) 89.2306 calculate D2E/DX2 analytically ! ! A179 A(2,84,65) 86.4102 calculate D2E/DX2 analytically ! ! A180 A(3,84,4) 97.9524 calculate D2E/DX2 analytically ! ! A181 A(3,84,65) 97.0729 calculate D2E/DX2 analytically ! ! A182 A(4,84,65) 122.653 calculate D2E/DX2 analytically ! ! A183 A(66,85,86) 111.3666 calculate D2E/DX2 analytically ! ! A184 A(66,85,87) 109.9773 calculate D2E/DX2 analytically ! ! A185 A(66,85,88) 108.5635 calculate D2E/DX2 analytically ! ! A186 A(86,85,87) 108.9345 calculate D2E/DX2 analytically ! ! A187 A(86,85,88) 109.0152 calculate D2E/DX2 analytically ! ! A188 A(87,85,88) 108.9439 calculate D2E/DX2 analytically ! ! A189 A(70,89,90) 111.0016 calculate D2E/DX2 analytically ! ! A190 A(70,89,91) 109.3686 calculate D2E/DX2 analytically ! ! A191 A(70,89,92) 109.8614 calculate D2E/DX2 analytically ! ! A192 A(90,89,91) 108.3044 calculate D2E/DX2 analytically ! ! A193 A(90,89,92) 109.3793 calculate D2E/DX2 analytically ! ! A194 A(91,89,92) 108.8823 calculate D2E/DX2 analytically ! ! A195 L(2,84,3,1,-1) 169.0873 calculate D2E/DX2 analytically ! ! A196 L(2,84,3,1,-2) 183.5083 calculate D2E/DX2 analytically ! ! D1 D(23,1,16,17) -149.8246 calculate D2E/DX2 analytically ! ! D2 D(23,1,16,32) 86.4778 calculate D2E/DX2 analytically ! ! D3 D(23,1,16,35) -32.7042 calculate D2E/DX2 analytically ! ! D4 D(26,1,16,17) 93.339 calculate D2E/DX2 analytically ! ! D5 D(26,1,16,32) -30.3587 calculate D2E/DX2 analytically ! ! D6 D(26,1,16,35) -149.5406 calculate D2E/DX2 analytically ! ! D7 D(84,1,16,17) -29.4501 calculate D2E/DX2 analytically ! ! D8 D(84,1,16,32) -153.1478 calculate D2E/DX2 analytically ! ! D9 D(84,1,16,35) 87.6702 calculate D2E/DX2 analytically ! ! D10 D(16,1,23,12) -177.9707 calculate D2E/DX2 analytically ! ! D11 D(16,1,23,24) -56.0054 calculate D2E/DX2 analytically ! ! D12 D(16,1,23,25) 59.0451 calculate D2E/DX2 analytically ! ! D13 D(26,1,23,12) -62.6216 calculate D2E/DX2 analytically ! ! D14 D(26,1,23,24) 59.3437 calculate D2E/DX2 analytically ! ! D15 D(26,1,23,25) 174.3942 calculate D2E/DX2 analytically ! ! D16 D(84,1,23,12) 58.747 calculate D2E/DX2 analytically ! ! D17 D(84,1,23,24) -179.2877 calculate D2E/DX2 analytically ! ! D18 D(84,1,23,25) -64.2372 calculate D2E/DX2 analytically ! ! D19 D(16,1,26,27) -102.9604 calculate D2E/DX2 analytically ! ! D20 D(16,1,26,28) 140.781 calculate D2E/DX2 analytically ! ! D21 D(16,1,26,29) 19.3233 calculate D2E/DX2 analytically ! ! D22 D(23,1,26,27) 139.6558 calculate D2E/DX2 analytically ! ! D23 D(23,1,26,28) 23.3972 calculate D2E/DX2 analytically ! ! D24 D(23,1,26,29) -98.0606 calculate D2E/DX2 analytically ! ! D25 D(84,1,26,27) 20.5625 calculate D2E/DX2 analytically ! ! D26 D(84,1,26,28) -95.6961 calculate D2E/DX2 analytically ! ! D27 D(84,1,26,29) 142.8461 calculate D2E/DX2 analytically ! ! D28 D(16,1,84,2) 4.5875 calculate D2E/DX2 analytically ! ! D29 D(16,1,84,3) -178.9209 calculate D2E/DX2 analytically ! ! D30 D(16,1,84,4) -81.2438 calculate D2E/DX2 analytically ! ! D31 D(16,1,84,65) 83.9813 calculate D2E/DX2 analytically ! ! D32 D(23,1,84,2) 125.6512 calculate D2E/DX2 analytically ! ! D33 D(23,1,84,3) -57.8571 calculate D2E/DX2 analytically ! ! D34 D(23,1,84,4) 39.82 calculate D2E/DX2 analytically ! ! D35 D(23,1,84,65) -154.9549 calculate D2E/DX2 analytically ! ! D36 D(26,1,84,2) -115.024 calculate D2E/DX2 analytically ! ! D37 D(26,1,84,3) 61.4677 calculate D2E/DX2 analytically ! ! D38 D(26,1,84,4) 159.1448 calculate D2E/DX2 analytically ! ! D39 D(26,1,84,65) -35.6301 calculate D2E/DX2 analytically ! ! D40 D(43,2,17,16) -165.1448 calculate D2E/DX2 analytically ! ! D41 D(43,2,17,36) 77.168 calculate D2E/DX2 analytically ! ! D42 D(43,2,17,37) -38.8124 calculate D2E/DX2 analytically ! ! D43 D(46,2,17,16) 78.6769 calculate D2E/DX2 analytically ! ! D44 D(46,2,17,36) -39.0103 calculate D2E/DX2 analytically ! ! D45 D(46,2,17,37) -154.9907 calculate D2E/DX2 analytically ! ! D46 D(84,2,17,16) -42.8656 calculate D2E/DX2 analytically ! ! D47 D(84,2,17,36) -160.5528 calculate D2E/DX2 analytically ! ! D48 D(84,2,17,37) 83.4667 calculate D2E/DX2 analytically ! ! D49 D(17,2,43,40) 30.527 calculate D2E/DX2 analytically ! ! D50 D(17,2,43,44) 153.7233 calculate D2E/DX2 analytically ! ! D51 D(17,2,43,45) -88.1158 calculate D2E/DX2 analytically ! ! D52 D(46,2,43,40) 151.8954 calculate D2E/DX2 analytically ! ! D53 D(46,2,43,44) -84.9083 calculate D2E/DX2 analytically ! ! D54 D(46,2,43,45) 33.2526 calculate D2E/DX2 analytically ! ! D55 D(84,2,43,40) -85.0735 calculate D2E/DX2 analytically ! ! D56 D(84,2,43,44) 38.1228 calculate D2E/DX2 analytically ! ! D57 D(84,2,43,45) 156.2838 calculate D2E/DX2 analytically ! ! D58 D(17,2,46,47) 45.8324 calculate D2E/DX2 analytically ! ! D59 D(17,2,46,48) 160.3131 calculate D2E/DX2 analytically ! ! D60 D(17,2,46,49) -80.126 calculate D2E/DX2 analytically ! ! D61 D(43,2,46,47) -69.1846 calculate D2E/DX2 analytically ! ! D62 D(43,2,46,48) 45.2961 calculate D2E/DX2 analytically ! ! D63 D(43,2,46,49) 164.857 calculate D2E/DX2 analytically ! ! D64 D(84,2,46,47) 164.6887 calculate D2E/DX2 analytically ! ! D65 D(84,2,46,48) -80.8306 calculate D2E/DX2 analytically ! ! D66 D(84,2,46,49) 38.7303 calculate D2E/DX2 analytically ! ! D67 D(17,2,84,1) 21.1719 calculate D2E/DX2 analytically ! ! D68 D(17,2,84,4) 132.3097 calculate D2E/DX2 analytically ! ! D69 D(17,2,84,65) -104.9044 calculate D2E/DX2 analytically ! ! D70 D(43,2,84,1) 136.1987 calculate D2E/DX2 analytically ! ! D71 D(43,2,84,4) -112.6635 calculate D2E/DX2 analytically ! ! D72 D(43,2,84,65) 10.1224 calculate D2E/DX2 analytically ! ! D73 D(46,2,84,1) -102.8157 calculate D2E/DX2 analytically ! ! D74 D(46,2,84,4) 8.3221 calculate D2E/DX2 analytically ! ! D75 D(46,2,84,65) 131.1081 calculate D2E/DX2 analytically ! ! D76 D(84,3,5,6) 157.2453 calculate D2E/DX2 analytically ! ! D77 D(84,3,5,12) -23.2575 calculate D2E/DX2 analytically ! ! D78 D(5,3,84,1) 44.3305 calculate D2E/DX2 analytically ! ! D79 D(5,3,84,4) -66.3243 calculate D2E/DX2 analytically ! ! D80 D(5,3,84,65) 169.1832 calculate D2E/DX2 analytically ! ! D81 D(84,4,56,49) 55.356 calculate D2E/DX2 analytically ! ! D82 D(84,4,56,55) -122.2763 calculate D2E/DX2 analytically ! ! D83 D(56,4,84,1) 24.1288 calculate D2E/DX2 analytically ! ! D84 D(56,4,84,2) -56.2378 calculate D2E/DX2 analytically ! ! D85 D(56,4,84,3) 114.8014 calculate D2E/DX2 analytically ! ! D86 D(56,4,84,65) -141.478 calculate D2E/DX2 analytically ! ! D87 D(3,5,6,7) 178.5616 calculate D2E/DX2 analytically ! ! D88 D(3,5,6,13) -3.8161 calculate D2E/DX2 analytically ! ! D89 D(12,5,6,7) -0.9543 calculate D2E/DX2 analytically ! ! D90 D(12,5,6,13) 176.668 calculate D2E/DX2 analytically ! ! D91 D(3,5,12,10) -177.9855 calculate D2E/DX2 analytically ! ! D92 D(3,5,12,23) 5.6807 calculate D2E/DX2 analytically ! ! D93 D(6,5,12,10) 1.5087 calculate D2E/DX2 analytically ! ! D94 D(6,5,12,23) -174.8251 calculate D2E/DX2 analytically ! ! D95 D(5,6,7,8) 179.5868 calculate D2E/DX2 analytically ! ! D96 D(5,6,7,9) 0.0099 calculate D2E/DX2 analytically ! ! D97 D(13,6,7,8) 2.0435 calculate D2E/DX2 analytically ! ! D98 D(13,6,7,9) -177.5335 calculate D2E/DX2 analytically ! ! D99 D(5,6,13,14) 51.1449 calculate D2E/DX2 analytically ! ! D100 D(5,6,13,15) -66.8065 calculate D2E/DX2 analytically ! ! D101 D(5,6,13,18) 173.1022 calculate D2E/DX2 analytically ! ! D102 D(7,6,13,14) -131.2927 calculate D2E/DX2 analytically ! ! D103 D(7,6,13,15) 110.7559 calculate D2E/DX2 analytically ! ! D104 D(7,6,13,18) -9.3353 calculate D2E/DX2 analytically ! ! D105 D(6,7,9,10) 0.3702 calculate D2E/DX2 analytically ! ! D106 D(6,7,9,19) -179.4497 calculate D2E/DX2 analytically ! ! D107 D(8,7,9,10) -179.2049 calculate D2E/DX2 analytically ! ! D108 D(8,7,9,19) 0.9752 calculate D2E/DX2 analytically ! ! D109 D(7,9,10,11) 179.4215 calculate D2E/DX2 analytically ! ! D110 D(7,9,10,12) 0.2094 calculate D2E/DX2 analytically ! ! D111 D(19,9,10,11) -0.7604 calculate D2E/DX2 analytically ! ! D112 D(19,9,10,12) -179.9725 calculate D2E/DX2 analytically ! ! D113 D(7,9,19,20) -54.2271 calculate D2E/DX2 analytically ! ! D114 D(7,9,19,21) -174.492 calculate D2E/DX2 analytically ! ! D115 D(7,9,19,22) 65.2909 calculate D2E/DX2 analytically ! ! D116 D(10,9,19,20) 125.9607 calculate D2E/DX2 analytically ! ! D117 D(10,9,19,21) 5.6958 calculate D2E/DX2 analytically ! ! D118 D(10,9,19,22) -114.5213 calculate D2E/DX2 analytically ! ! D119 D(9,10,12,5) -1.1566 calculate D2E/DX2 analytically ! ! D120 D(9,10,12,23) 175.3633 calculate D2E/DX2 analytically ! ! D121 D(11,10,12,5) 179.6262 calculate D2E/DX2 analytically ! ! D122 D(11,10,12,23) -3.8539 calculate D2E/DX2 analytically ! ! D123 D(5,12,23,1) -29.8802 calculate D2E/DX2 analytically ! ! D124 D(5,12,23,24) -151.4319 calculate D2E/DX2 analytically ! ! D125 D(5,12,23,25) 91.4033 calculate D2E/DX2 analytically ! ! D126 D(10,12,23,1) 153.716 calculate D2E/DX2 analytically ! ! D127 D(10,12,23,24) 32.1643 calculate D2E/DX2 analytically ! ! D128 D(10,12,23,25) -85.0005 calculate D2E/DX2 analytically ! ! D129 D(1,16,17,2) 49.3196 calculate D2E/DX2 analytically ! ! D130 D(1,16,17,36) 168.1196 calculate D2E/DX2 analytically ! ! D131 D(1,16,17,37) -69.1088 calculate D2E/DX2 analytically ! ! D132 D(32,16,17,2) 168.2233 calculate D2E/DX2 analytically ! ! D133 D(32,16,17,36) -72.9767 calculate D2E/DX2 analytically ! ! D134 D(32,16,17,37) 49.7949 calculate D2E/DX2 analytically ! ! D135 D(35,16,17,2) -67.5551 calculate D2E/DX2 analytically ! ! D136 D(35,16,17,36) 51.2449 calculate D2E/DX2 analytically ! ! D137 D(35,16,17,37) 174.0165 calculate D2E/DX2 analytically ! ! D138 D(1,16,32,29) 29.5494 calculate D2E/DX2 analytically ! ! D139 D(1,16,32,33) 151.9484 calculate D2E/DX2 analytically ! ! D140 D(1,16,32,34) -89.6346 calculate D2E/DX2 analytically ! ! D141 D(17,16,32,29) -91.7841 calculate D2E/DX2 analytically ! ! D142 D(17,16,32,33) 30.6149 calculate D2E/DX2 analytically ! ! D143 D(17,16,32,34) 149.0318 calculate D2E/DX2 analytically ! ! D144 D(35,16,32,29) 146.0024 calculate D2E/DX2 analytically ! ! D145 D(35,16,32,33) -91.5986 calculate D2E/DX2 analytically ! ! D146 D(35,16,32,34) 26.8183 calculate D2E/DX2 analytically ! ! D147 D(2,17,37,38) 155.0736 calculate D2E/DX2 analytically ! ! D148 D(2,17,37,39) -85.0817 calculate D2E/DX2 analytically ! ! D149 D(2,17,37,40) 32.5019 calculate D2E/DX2 analytically ! ! D150 D(16,17,37,38) -83.1929 calculate D2E/DX2 analytically ! ! D151 D(16,17,37,39) 36.6518 calculate D2E/DX2 analytically ! ! D152 D(16,17,37,40) 154.2354 calculate D2E/DX2 analytically ! ! D153 D(36,17,37,38) 38.8356 calculate D2E/DX2 analytically ! ! D154 D(36,17,37,39) 158.6804 calculate D2E/DX2 analytically ! ! D155 D(36,17,37,40) -83.7361 calculate D2E/DX2 analytically ! ! D156 D(1,26,29,30) -121.3717 calculate D2E/DX2 analytically ! ! D157 D(1,26,29,31) 119.9763 calculate D2E/DX2 analytically ! ! D158 D(1,26,29,32) -0.8876 calculate D2E/DX2 analytically ! ! D159 D(27,26,29,30) -0.9614 calculate D2E/DX2 analytically ! ! D160 D(27,26,29,31) -119.6134 calculate D2E/DX2 analytically ! ! D161 D(27,26,29,32) 119.5226 calculate D2E/DX2 analytically ! ! D162 D(28,26,29,30) 120.1662 calculate D2E/DX2 analytically ! ! D163 D(28,26,29,31) 1.5142 calculate D2E/DX2 analytically ! ! D164 D(28,26,29,32) -119.3497 calculate D2E/DX2 analytically ! ! D165 D(26,29,32,16) -17.3123 calculate D2E/DX2 analytically ! ! D166 D(26,29,32,33) -138.9099 calculate D2E/DX2 analytically ! ! D167 D(26,29,32,34) 101.1513 calculate D2E/DX2 analytically ! ! D168 D(30,29,32,16) 102.0696 calculate D2E/DX2 analytically ! ! D169 D(30,29,32,33) -19.528 calculate D2E/DX2 analytically ! ! D170 D(30,29,32,34) -139.4669 calculate D2E/DX2 analytically ! ! D171 D(31,29,32,16) -138.2225 calculate D2E/DX2 analytically ! ! D172 D(31,29,32,33) 100.1799 calculate D2E/DX2 analytically ! ! D173 D(31,29,32,34) -19.7589 calculate D2E/DX2 analytically ! ! D174 D(17,37,40,41) 105.9179 calculate D2E/DX2 analytically ! ! D175 D(17,37,40,42) -133.3761 calculate D2E/DX2 analytically ! ! D176 D(17,37,40,43) -13.7212 calculate D2E/DX2 analytically ! ! D177 D(38,37,40,41) -15.1162 calculate D2E/DX2 analytically ! ! D178 D(38,37,40,42) 105.5898 calculate D2E/DX2 analytically ! ! D179 D(38,37,40,43) -134.7553 calculate D2E/DX2 analytically ! ! D180 D(39,37,40,41) -134.515 calculate D2E/DX2 analytically ! ! D181 D(39,37,40,42) -13.809 calculate D2E/DX2 analytically ! ! D182 D(39,37,40,43) 105.8459 calculate D2E/DX2 analytically ! ! D183 D(37,40,43,2) -9.8017 calculate D2E/DX2 analytically ! ! D184 D(37,40,43,44) -130.105 calculate D2E/DX2 analytically ! ! D185 D(37,40,43,45) 107.3402 calculate D2E/DX2 analytically ! ! D186 D(41,40,43,2) -130.2911 calculate D2E/DX2 analytically ! ! D187 D(41,40,43,44) 109.4055 calculate D2E/DX2 analytically ! ! D188 D(41,40,43,45) -13.1492 calculate D2E/DX2 analytically ! ! D189 D(42,40,43,2) 109.5213 calculate D2E/DX2 analytically ! ! D190 D(42,40,43,44) -10.7821 calculate D2E/DX2 analytically ! ! D191 D(42,40,43,45) -133.3368 calculate D2E/DX2 analytically ! ! D192 D(2,46,49,50) 127.1549 calculate D2E/DX2 analytically ! ! D193 D(2,46,49,56) -57.6974 calculate D2E/DX2 analytically ! ! D194 D(47,46,49,50) 2.1177 calculate D2E/DX2 analytically ! ! D195 D(47,46,49,56) 177.2654 calculate D2E/DX2 analytically ! ! D196 D(48,46,49,50) -114.6473 calculate D2E/DX2 analytically ! ! D197 D(48,46,49,56) 60.5005 calculate D2E/DX2 analytically ! ! D198 D(46,49,50,51) -5.5698 calculate D2E/DX2 analytically ! ! D199 D(46,49,50,52) 173.8908 calculate D2E/DX2 analytically ! ! D200 D(56,49,50,51) 179.3964 calculate D2E/DX2 analytically ! ! D201 D(56,49,50,52) -1.143 calculate D2E/DX2 analytically ! ! D202 D(46,49,56,4) 9.6889 calculate D2E/DX2 analytically ! ! D203 D(46,49,56,55) -172.6632 calculate D2E/DX2 analytically ! ! D204 D(50,49,56,4) -175.0622 calculate D2E/DX2 analytically ! ! D205 D(50,49,56,55) 2.5858 calculate D2E/DX2 analytically ! ! D206 D(49,50,52,53) -0.7482 calculate D2E/DX2 analytically ! ! D207 D(49,50,52,57) -178.907 calculate D2E/DX2 analytically ! ! D208 D(51,50,52,53) 178.7095 calculate D2E/DX2 analytically ! ! D209 D(51,50,52,57) 0.5507 calculate D2E/DX2 analytically ! ! D210 D(50,52,53,54) -179.568 calculate D2E/DX2 analytically ! ! D211 D(50,52,53,55) 1.2464 calculate D2E/DX2 analytically ! ! D212 D(57,52,53,54) -1.4027 calculate D2E/DX2 analytically ! ! D213 D(57,52,53,55) 179.4116 calculate D2E/DX2 analytically ! ! D214 D(50,52,57,58) -26.8441 calculate D2E/DX2 analytically ! ! D215 D(50,52,57,59) -147.4027 calculate D2E/DX2 analytically ! ! D216 D(50,52,57,60) 93.0534 calculate D2E/DX2 analytically ! ! D217 D(53,52,57,58) 155.0536 calculate D2E/DX2 analytically ! ! D218 D(53,52,57,59) 34.4949 calculate D2E/DX2 analytically ! ! D219 D(53,52,57,60) -85.0489 calculate D2E/DX2 analytically ! ! D220 D(52,53,55,56) 0.1637 calculate D2E/DX2 analytically ! ! D221 D(52,53,55,61) 178.1817 calculate D2E/DX2 analytically ! ! D222 D(54,53,55,56) -179.0253 calculate D2E/DX2 analytically ! ! D223 D(54,53,55,61) -1.0072 calculate D2E/DX2 analytically ! ! D224 D(53,55,56,4) 175.5356 calculate D2E/DX2 analytically ! ! D225 D(53,55,56,49) -2.0833 calculate D2E/DX2 analytically ! ! D226 D(61,55,56,4) -2.5364 calculate D2E/DX2 analytically ! ! D227 D(61,55,56,49) 179.8447 calculate D2E/DX2 analytically ! ! D228 D(53,55,61,62) 126.3161 calculate D2E/DX2 analytically ! ! D229 D(53,55,61,63) 5.4787 calculate D2E/DX2 analytically ! ! D230 D(53,55,61,64) -115.1956 calculate D2E/DX2 analytically ! ! D231 D(56,55,61,62) -55.6903 calculate D2E/DX2 analytically ! ! D232 D(56,55,61,63) -176.5277 calculate D2E/DX2 analytically ! ! D233 D(56,55,61,64) 62.7979 calculate D2E/DX2 analytically ! ! D234 D(84,65,66,67) -70.5033 calculate D2E/DX2 analytically ! ! D235 D(84,65,66,85) 56.7187 calculate D2E/DX2 analytically ! ! D236 D(84,65,66,93) 175.6545 calculate D2E/DX2 analytically ! ! D237 D(66,65,84,1) 114.9725 calculate D2E/DX2 analytically ! ! D238 D(66,65,84,2) -168.2602 calculate D2E/DX2 analytically ! ! D239 D(66,65,84,3) 22.7063 calculate D2E/DX2 analytically ! ! D240 D(66,65,84,4) -81.481 calculate D2E/DX2 analytically ! ! D241 D(65,66,67,68) 161.4943 calculate D2E/DX2 analytically ! ! D242 D(65,66,67,69) -23.6532 calculate D2E/DX2 analytically ! ! D243 D(85,66,67,68) 32.8805 calculate D2E/DX2 analytically ! ! D244 D(85,66,67,69) -152.267 calculate D2E/DX2 analytically ! ! D245 D(93,66,67,68) -81.9293 calculate D2E/DX2 analytically ! ! D246 D(93,66,67,69) 92.9232 calculate D2E/DX2 analytically ! ! D247 D(65,66,85,86) 174.7752 calculate D2E/DX2 analytically ! ! D248 D(65,66,85,87) -64.3634 calculate D2E/DX2 analytically ! ! D249 D(65,66,85,88) 54.7453 calculate D2E/DX2 analytically ! ! D250 D(67,66,85,86) -55.7032 calculate D2E/DX2 analytically ! ! D251 D(67,66,85,87) 65.1581 calculate D2E/DX2 analytically ! ! D252 D(67,66,85,88) -175.7332 calculate D2E/DX2 analytically ! ! D253 D(93,66,85,86) 55.9573 calculate D2E/DX2 analytically ! ! D254 D(93,66,85,87) 176.8187 calculate D2E/DX2 analytically ! ! D255 D(93,66,85,88) -64.0726 calculate D2E/DX2 analytically ! ! D256 D(66,67,69,70) -177.4654 calculate D2E/DX2 analytically ! ! D257 D(68,67,69,70) -2.5516 calculate D2E/DX2 analytically ! ! D258 D(67,69,70,71) 157.4667 calculate D2E/DX2 analytically ! ! D259 D(67,69,70,89) -79.5231 calculate D2E/DX2 analytically ! ! D260 D(67,69,70,94) 41.6207 calculate D2E/DX2 analytically ! ! D261 D(69,70,71,72) 3.7945 calculate D2E/DX2 analytically ! ! D262 D(69,70,71,73) -176.3792 calculate D2E/DX2 analytically ! ! D263 D(89,70,71,72) -118.6479 calculate D2E/DX2 analytically ! ! D264 D(89,70,71,73) 61.1784 calculate D2E/DX2 analytically ! ! D265 D(94,70,71,72) 120.6938 calculate D2E/DX2 analytically ! ! D266 D(94,70,71,73) -59.4799 calculate D2E/DX2 analytically ! ! D267 D(69,70,89,90) -55.4902 calculate D2E/DX2 analytically ! ! D268 D(69,70,89,91) 63.9523 calculate D2E/DX2 analytically ! ! D269 D(69,70,89,92) -176.5937 calculate D2E/DX2 analytically ! ! D270 D(71,70,89,90) 63.9002 calculate D2E/DX2 analytically ! ! D271 D(71,70,89,91) -176.6573 calculate D2E/DX2 analytically ! ! D272 D(71,70,89,92) -57.2034 calculate D2E/DX2 analytically ! ! D273 D(94,70,89,90) -176.4903 calculate D2E/DX2 analytically ! ! D274 D(94,70,89,91) -57.0479 calculate D2E/DX2 analytically ! ! D275 D(94,70,89,92) 62.4061 calculate D2E/DX2 analytically ! ! D276 D(70,71,73,74) -179.3811 calculate D2E/DX2 analytically ! ! D277 D(72,71,73,74) 0.4473 calculate D2E/DX2 analytically ! ! D278 D(71,73,74,75) 35.6801 calculate D2E/DX2 analytically ! ! D279 D(71,73,74,76) 153.6936 calculate D2E/DX2 analytically ! ! D280 D(71,73,74,80) -83.7676 calculate D2E/DX2 analytically ! ! D281 D(73,74,76,77) -178.4473 calculate D2E/DX2 analytically ! ! D282 D(73,74,76,78) -58.7255 calculate D2E/DX2 analytically ! ! D283 D(73,74,76,79) 61.9675 calculate D2E/DX2 analytically ! ! D284 D(75,74,76,77) -62.5378 calculate D2E/DX2 analytically ! ! D285 D(75,74,76,78) 57.1841 calculate D2E/DX2 analytically ! ! D286 D(75,74,76,79) 177.877 calculate D2E/DX2 analytically ! ! D287 D(80,74,76,77) 61.6474 calculate D2E/DX2 analytically ! ! D288 D(80,74,76,78) -178.6308 calculate D2E/DX2 analytically ! ! D289 D(80,74,76,79) -57.9378 calculate D2E/DX2 analytically ! ! D290 D(73,74,80,81) -60.1643 calculate D2E/DX2 analytically ! ! D291 D(73,74,80,82) 60.8647 calculate D2E/DX2 analytically ! ! D292 D(73,74,80,83) -179.5864 calculate D2E/DX2 analytically ! ! D293 D(75,74,80,81) -177.8894 calculate D2E/DX2 analytically ! ! D294 D(75,74,80,82) -56.8603 calculate D2E/DX2 analytically ! ! D295 D(75,74,80,83) 62.6886 calculate D2E/DX2 analytically ! ! D296 D(76,74,80,81) 57.7324 calculate D2E/DX2 analytically ! ! D297 D(76,74,80,82) 178.7614 calculate D2E/DX2 analytically ! ! D298 D(76,74,80,83) -61.6897 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun May 3 14:48:40 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C35H49AlN2O7 Framework group C1[X(C35H49AlN2O7)] Deg. of freedom 276 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.98D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.607609 -0.481608 -1.035874 2 7 0 -1.497178 -2.666411 0.491765 3 8 0 -0.153632 1.073590 1.128743 4 8 0 -2.524348 -0.210287 1.502608 5 6 0 -0.435454 2.131587 0.381874 6 6 0 -0.177182 3.416912 0.912623 7 6 0 -0.435681 4.539512 0.138450 8 1 0 -0.238127 5.522825 0.563353 9 6 0 -0.948016 4.451050 -1.162058 10 6 0 -1.203741 3.182158 -1.665511 11 1 0 -1.611630 3.079731 -2.670706 12 6 0 -0.969469 2.024045 -0.916359 13 6 0 0.321641 3.526017 2.327524 14 1 0 1.185447 2.877790 2.504484 15 1 0 -0.451741 3.202003 3.035325 16 6 0 -1.081099 -1.709006 -1.746203 17 6 0 -0.920551 -2.936008 -0.846560 18 1 0 0.595229 4.557480 2.570460 19 6 0 -1.204265 5.695115 -1.976967 20 1 0 -1.849063 6.398829 -1.437871 21 1 0 -1.692425 5.455815 -2.927055 22 1 0 -0.270848 6.223410 -2.206552 23 6 0 -1.383720 0.702459 -1.522502 24 1 0 -1.274607 0.759914 -2.613878 25 1 0 -2.439701 0.504069 -1.317708 26 6 0 0.834060 -0.301043 -1.427465 27 1 0 1.473107 -0.629154 -0.609898 28 1 0 1.008472 0.765998 -1.566784 29 6 0 1.072780 -1.108442 -2.716597 30 1 0 1.859955 -1.847579 -2.550540 31 1 0 1.401330 -0.461710 -3.533799 32 6 0 -0.272330 -1.780626 -3.045801 33 1 0 -0.156246 -2.812467 -3.389300 34 1 0 -0.795694 -1.236347 -3.837495 35 1 0 -2.147023 -1.579382 -1.945743 36 1 0 -1.472526 -3.764967 -1.318632 37 6 0 0.512430 -3.403080 -0.543628 38 1 0 0.895355 -4.032488 -1.350821 39 1 0 1.194435 -2.561045 -0.432855 40 6 0 0.413812 -4.138180 0.803339 41 1 0 0.487579 -5.221980 0.679097 42 1 0 1.210461 -3.814455 1.474251 43 6 0 -0.960507 -3.756103 1.359364 44 1 0 -0.930776 -3.405279 2.390176 45 1 0 -1.647951 -4.610657 1.292886 46 6 0 -2.982997 -2.768564 0.549974 47 1 0 -3.289423 -3.686312 0.027108 48 1 0 -3.216996 -2.904556 1.611981 49 6 0 -3.780710 -1.596079 0.055977 50 6 0 -4.786927 -1.734808 -0.899049 51 1 0 -4.942955 -2.705184 -1.368744 52 6 0 -5.598893 -0.658079 -1.251218 53 6 0 -5.381922 0.563232 -0.603358 54 1 0 -6.011596 1.413784 -0.860629 55 6 0 -4.380339 0.743214 0.348584 56 6 0 -3.555054 -0.352994 0.663186 57 6 0 -6.704916 -0.811104 -2.266916 58 1 0 -6.488389 -1.617883 -2.974568 59 1 0 -6.848979 0.111166 -2.839309 60 1 0 -7.661102 -1.045924 -1.782925 61 6 0 -4.131739 2.072023 1.008559 62 1 0 -4.148120 1.975861 2.099692 63 1 0 -4.887617 2.805049 0.711343 64 1 0 -3.144134 2.465137 0.741271 65 8 0 0.303019 -1.366434 2.118888 66 6 0 1.083626 -0.818773 3.119106 67 6 0 2.237409 0.058180 2.619620 68 8 0 2.818188 0.864963 3.307925 69 8 0 2.614240 -0.234787 1.369478 70 6 0 3.716487 0.490187 0.838783 71 6 0 4.291438 -0.366917 -0.284385 72 8 0 3.835507 -1.412396 -0.674820 73 8 0 5.379715 0.215583 -0.778740 74 6 0 6.079097 -0.432619 -1.873875 75 1 0 5.324100 -0.904017 -2.509455 76 6 0 6.789245 0.677080 -2.627111 77 1 0 7.317550 0.256504 -3.488239 78 1 0 6.073488 1.421086 -2.988271 79 1 0 7.519495 1.175711 -1.981601 80 6 0 7.024002 -1.485234 -1.315617 81 1 0 7.759142 -1.022904 -0.648671 82 1 0 6.474004 -2.252015 -0.763408 83 1 0 7.558805 -1.971346 -2.137748 84 13 0 -0.836617 -0.600611 1.025886 85 6 0 0.264608 -0.065206 4.168399 86 1 0 0.893848 0.278037 4.993524 87 1 0 -0.223747 0.800135 3.710616 88 1 0 -0.502565 -0.739316 4.561569 89 6 0 3.298009 1.878901 0.359123 90 1 0 2.484580 1.813653 -0.366723 91 1 0 2.951263 2.466460 1.210431 92 1 0 4.150950 2.386668 -0.096970 93 1 0 1.606054 -1.648716 3.628891 94 1 0 4.488534 0.587939 1.610183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1031881 0.0601357 0.0527212 Leave Link 202 at Sun May 3 14:48:40 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from chk: chk.chk (5D, 7F) No pseudopotential information found on chk file. There are 816 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 816 basis functions, 1550 primitive gaussians, 861 cartesian basis functions 171 alpha electrons 171 beta electrons nuclear repulsion energy 6757.2023084065 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.1151516917 Hartrees. Nuclear repulsion after empirical dispersion term = 6757.0871567148 Hartrees. No density basis found on file 20724. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 94. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 94 GePol: Total number of spheres = 94 GePol: Number of exposed spheres = 93 ( 98.94%) GePol: Number of points = 5214 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.13D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 402 GePol: Fraction of low-weight points (<1% of avg) = 7.71% GePol: Cavity surface area = 668.331 Ang**2 GePol: Cavity volume = 858.714 Ang**3 Leave Link 301 at Sun May 3 14:48:40 2015, MaxMem= 5426380800 cpu: 1.3 (Enter /apps/gaussian/g09_c01/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 816 RedAO= T NBF= 816 NBsUse= 816 1.00D-06 NBFU= 816 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 6099 NPtTot= 779432 NUsed= 823360 NTot= 823392 NSgBfM= 774 776 776 776 782 NAtAll= 94 94. Leave Link 302 at Sun May 3 14:48:42 2015, MaxMem= 5426380800 cpu: 28.7 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun May 3 14:48:42 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l401.exe) Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sun May 3 14:48:45 2015, MaxMem= 5426380800 cpu: 35.1 (Enter /apps/gaussian/g09_c01/g09/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 822501 words used for storage of precomputed grid. IEnd= 3081417 IEndB= 3081417 NGot= 5426380800 MDV= 5424058206 LenX= 5424058206 LenY= 5423316024 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2241.62735022926 DIIS: error= 8.45D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2241.62735022926 IErMin= 1 ErrMin= 8.45D-09 ErrMax= 8.45D-09 EMaxC= 1.00D-01 BMatC= 6.19D-14 BMatP= 6.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=2.51D-09 MaxDP=5.50D-07 OVMax= 1.35D-07 Error on total polarization charges = 0.00924 SCF Done: E(RwB97XD) = -2241.62735023 A.U. after 1 cycles Convg = 0.2511D-08 -V/T = 2.0049 KE= 2.230698446201D+03 PE=-1.875610076062D+04 EE= 7.526687807472D+03 Leave Link 502 at Sun May 3 14:50:09 2015, MaxMem= 5426380800 cpu: 946.7 (Enter /apps/gaussian/g09_c01/g09/l801.exe) Range of M.O.s used for correlation: 1 816 NBasis= 816 NAE= 171 NBE= 171 NFC= 0 NFV= 0 NROrb= 816 NOA= 171 NOB= 171 NVA= 645 NVB= 645 **** Warning!!: The largest alpha MO coefficient is 0.24100893D+02 Leave Link 801 at Sun May 3 14:50:09 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l1101.exe) Using compressed storage, NAtomX= 94. Will process 95 centers per pass. R6Disp: Adding dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sun May 3 14:50:14 2015, MaxMem= 5426380800 cpu: 64.2 (Enter /apps/gaussian/g09_c01/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun May 3 14:50:15 2015, MaxMem= 5426380800 cpu: 2.6 (Enter /apps/gaussian/g09_c01/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 94. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5426379944. G2DrvN: will do 95 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. GePol: Maximum number of non-zero 1st derivatives = 220 End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sun May 3 15:14:24 2015, MaxMem= 5426380800 cpu: 17377.4 (Enter /apps/gaussian/g09_c01/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5426379856 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 285 degrees of freedom in the 1st order CPHF. IDoFFX=5. 285 vectors produced by pass 0 Test12= 1.10D-13 1.00D-09 XBig12= 1.93D+02 3.34D+00. AX will form 72 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 285 vectors produced by pass 1 Test12= 1.10D-13 1.00D-09 XBig12= 1.72D+01 5.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 282 vectors produced by pass 2 Test12= 1.10D-13 1.00D-09 XBig12= 2.95D-01 4.45D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 282 vectors produced by pass 3 Test12= 1.10D-13 1.00D-09 XBig12= 2.92D-03 3.35D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 282 vectors produced by pass 4 Test12= 1.10D-13 1.00D-09 XBig12= 2.14D-05 2.27D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 282 vectors produced by pass 5 Test12= 1.10D-13 1.00D-09 XBig12= 1.25D-07 1.70D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 226 vectors produced by pass 6 Test12= 1.10D-13 1.00D-09 XBig12= 6.77D-10 1.09D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 7 Test12= 1.10D-13 1.00D-09 XBig12= 3.39D-12 1.34D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.10D-13 1.00D-09 XBig12= 2.21D-14 1.55D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 9 Test12= 1.10D-13 1.00D-09 XBig12= 1.68D-16 1.42D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 1958 with in-core refinement. FullF1: Do perturbations 1 to 3. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 478.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sun May 3 18:28:19 2015, MaxMem= 5426380800 cpu: 139512.6 (Enter /apps/gaussian/g09_c01/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.15119 -19.30050 -19.29148 -19.24632 -19.22905 Alpha occ. eigenvalues -- -19.20833 -19.19576 -19.19153 -14.48133 -14.46644 Alpha occ. eigenvalues -- -10.43882 -10.41947 -10.37056 -10.36305 -10.34238 Alpha occ. eigenvalues -- -10.34075 -10.33949 -10.33666 -10.33207 -10.33157 Alpha occ. eigenvalues -- -10.33044 -10.32051 -10.31724 -10.30258 -10.29634 Alpha occ. eigenvalues -- -10.29256 -10.29252 -10.29086 -10.28894 -10.28892 Alpha occ. eigenvalues -- -10.28875 -10.28757 -10.28739 -10.28722 -10.28636 Alpha occ. eigenvalues -- -10.28432 -10.28331 -10.28081 -10.28048 -10.28022 Alpha occ. eigenvalues -- -10.27590 -10.27539 -10.26794 -10.26479 -10.26329 Alpha occ. eigenvalues -- -4.22070 -2.76160 -2.76018 -2.75975 -1.23024 Alpha occ. eigenvalues -- -1.21498 -1.13743 -1.12034 -1.10527 -1.09247 Alpha occ. eigenvalues -- -1.07520 -1.07225 -1.05060 -0.94886 -0.94100 Alpha occ. eigenvalues -- -0.91906 -0.91180 -0.89620 -0.88329 -0.87051 Alpha occ. eigenvalues -- -0.86583 -0.86139 -0.85610 -0.85231 -0.83486 Alpha occ. eigenvalues -- -0.81753 -0.79899 -0.78716 -0.78505 -0.77997 Alpha occ. eigenvalues -- -0.76816 -0.76333 -0.75606 -0.75505 -0.75027 Alpha occ. eigenvalues -- -0.71341 -0.70805 -0.70148 -0.68441 -0.67394 Alpha occ. eigenvalues -- -0.66859 -0.66496 -0.66007 -0.65247 -0.64934 Alpha occ. eigenvalues -- -0.64240 -0.62894 -0.61527 -0.60594 -0.59364 Alpha occ. eigenvalues -- -0.59222 -0.58706 -0.58313 -0.57844 -0.57368 Alpha occ. eigenvalues -- -0.56981 -0.56343 -0.56154 -0.55859 -0.55430 Alpha occ. eigenvalues -- -0.54745 -0.53959 -0.53614 -0.53177 -0.52814 Alpha occ. eigenvalues -- -0.52747 -0.52188 -0.51549 -0.51253 -0.50364 Alpha occ. eigenvalues -- -0.50222 -0.50073 -0.49785 -0.49432 -0.49213 Alpha occ. eigenvalues -- -0.49171 -0.48904 -0.48799 -0.48632 -0.48427 Alpha occ. eigenvalues -- -0.48188 -0.48012 -0.47940 -0.47398 -0.47268 Alpha occ. eigenvalues -- -0.46974 -0.46823 -0.46815 -0.46391 -0.46224 Alpha occ. eigenvalues -- -0.45986 -0.45361 -0.45151 -0.44838 -0.44693 Alpha occ. eigenvalues -- -0.44511 -0.44078 -0.43790 -0.43583 -0.43415 Alpha occ. eigenvalues -- -0.42941 -0.42806 -0.42675 -0.42461 -0.41820 Alpha occ. eigenvalues -- -0.41645 -0.41405 -0.41072 -0.40876 -0.40462 Alpha occ. eigenvalues -- -0.39932 -0.39580 -0.39279 -0.39072 -0.38485 Alpha occ. eigenvalues -- -0.38328 -0.37428 -0.37031 -0.34706 -0.34127 Alpha occ. eigenvalues -- -0.33715 -0.32613 -0.31063 -0.30206 -0.27243 Alpha occ. eigenvalues -- -0.25975 Alpha virt. eigenvalues -- 0.06961 0.07128 0.07607 0.07818 0.08305 Alpha virt. eigenvalues -- 0.09009 0.09755 0.09975 0.10319 0.11069 Alpha virt. eigenvalues -- 0.14285 0.14510 0.14990 0.15773 0.16383 Alpha virt. eigenvalues -- 0.16768 0.17427 0.17791 0.18073 0.18309 Alpha virt. eigenvalues -- 0.18568 0.18787 0.18823 0.19341 0.19959 Alpha virt. eigenvalues -- 0.20271 0.20373 0.20506 0.20858 0.21079 Alpha virt. eigenvalues -- 0.21211 0.21555 0.21803 0.21953 0.22221 Alpha virt. eigenvalues -- 0.22579 0.22624 0.22880 0.23015 0.23161 Alpha virt. eigenvalues -- 0.23248 0.23591 0.23697 0.24045 0.24415 Alpha virt. eigenvalues -- 0.24591 0.25053 0.25170 0.25304 0.25413 Alpha virt. eigenvalues -- 0.26034 0.26173 0.26300 0.26525 0.26878 Alpha virt. eigenvalues -- 0.26973 0.27250 0.27315 0.27586 0.28001 Alpha virt. eigenvalues -- 0.28267 0.28376 0.28498 0.28788 0.29042 Alpha virt. eigenvalues -- 0.29161 0.29388 0.29736 0.30041 0.30165 Alpha virt. eigenvalues -- 0.30392 0.30649 0.30799 0.31116 0.31515 Alpha virt. eigenvalues -- 0.31873 0.32244 0.32606 0.32929 0.33263 Alpha virt. eigenvalues -- 0.33383 0.33511 0.33933 0.34006 0.34257 Alpha virt. eigenvalues -- 0.34476 0.34765 0.35153 0.35398 0.35608 Alpha virt. eigenvalues -- 0.36065 0.36257 0.36338 0.36669 0.37223 Alpha virt. eigenvalues -- 0.37544 0.37853 0.38435 0.38583 0.38673 Alpha virt. eigenvalues -- 0.38912 0.39745 0.40029 0.40204 0.40822 Alpha virt. eigenvalues -- 0.40942 0.41290 0.41742 0.42317 0.42431 Alpha virt. eigenvalues -- 0.42706 0.43144 0.43386 0.43699 0.44436 Alpha virt. eigenvalues -- 0.44939 0.45167 0.45663 0.46131 0.46539 Alpha virt. eigenvalues -- 0.46893 0.47280 0.47714 0.48102 0.48319 Alpha virt. eigenvalues -- 0.48646 0.48984 0.49215 0.49832 0.50478 Alpha virt. eigenvalues -- 0.50541 0.51373 0.51708 0.52770 0.52849 Alpha virt. eigenvalues -- 0.53292 0.53956 0.54628 0.55777 0.56318 Alpha virt. eigenvalues -- 0.56687 0.57684 0.58490 0.58558 0.58832 Alpha virt. eigenvalues -- 0.59989 0.60266 0.60663 0.61369 0.61869 Alpha virt. eigenvalues -- 0.61917 0.63246 0.64166 0.64672 0.64926 Alpha virt. eigenvalues -- 0.65531 0.65885 0.66321 0.67143 0.67369 Alpha virt. eigenvalues -- 0.67572 0.67854 0.68825 0.69323 0.69790 Alpha virt. eigenvalues -- 0.70131 0.70466 0.71128 0.71351 0.71622 Alpha virt. eigenvalues -- 0.71874 0.72354 0.72845 0.72976 0.73166 Alpha virt. eigenvalues -- 0.73463 0.74035 0.74289 0.74606 0.74749 Alpha virt. eigenvalues -- 0.75024 0.75436 0.76080 0.76398 0.76898 Alpha virt. eigenvalues -- 0.77641 0.77897 0.78215 0.78845 0.79033 Alpha virt. eigenvalues -- 0.79653 0.79950 0.80404 0.80651 0.81150 Alpha virt. eigenvalues -- 0.81369 0.81779 0.82102 0.82895 0.83077 Alpha virt. eigenvalues -- 0.83406 0.84072 0.84218 0.85284 0.85479 Alpha virt. eigenvalues -- 0.85642 0.86366 0.86734 0.86935 0.87118 Alpha virt. eigenvalues -- 0.87745 0.87992 0.88535 0.88846 0.89185 Alpha virt. eigenvalues -- 0.89310 0.89506 0.90031 0.90163 0.90968 Alpha virt. eigenvalues -- 0.91508 0.92001 0.92321 0.93006 0.93251 Alpha virt. eigenvalues -- 0.93447 0.93854 0.93882 0.94513 0.95057 Alpha virt. eigenvalues -- 0.95307 0.95472 0.95805 0.95938 0.96163 Alpha virt. eigenvalues -- 0.96626 0.96864 0.97369 0.97968 0.98154 Alpha virt. eigenvalues -- 0.98398 0.98554 0.98876 0.99059 0.99201 Alpha virt. eigenvalues -- 0.99524 0.99768 0.99941 1.00386 1.00674 Alpha virt. eigenvalues -- 1.00881 1.01029 1.01274 1.01641 1.02236 Alpha virt. eigenvalues -- 1.02526 1.02981 1.03148 1.03456 1.03948 Alpha virt. eigenvalues -- 1.04083 1.04562 1.04973 1.05317 1.05499 Alpha virt. eigenvalues -- 1.05861 1.06240 1.06453 1.06596 1.07036 Alpha virt. eigenvalues -- 1.07224 1.07869 1.08044 1.08321 1.08761 Alpha virt. eigenvalues -- 1.09466 1.09738 1.10074 1.10373 1.10820 Alpha virt. eigenvalues -- 1.11445 1.11642 1.11861 1.12786 1.12960 Alpha virt. eigenvalues -- 1.13397 1.14182 1.14430 1.14596 1.14794 Alpha virt. eigenvalues -- 1.15137 1.15805 1.16030 1.17125 1.17543 Alpha virt. eigenvalues -- 1.17888 1.18649 1.20068 1.20216 1.20786 Alpha virt. eigenvalues -- 1.21431 1.22151 1.22426 1.22734 1.22954 Alpha virt. eigenvalues -- 1.23685 1.24138 1.24975 1.24984 1.25738 Alpha virt. eigenvalues -- 1.25947 1.26538 1.27152 1.27601 1.28188 Alpha virt. eigenvalues -- 1.28619 1.29208 1.29586 1.30229 1.31247 Alpha virt. eigenvalues -- 1.31807 1.32318 1.32644 1.33385 1.33847 Alpha virt. eigenvalues -- 1.33880 1.34722 1.36410 1.37030 1.37385 Alpha virt. eigenvalues -- 1.38379 1.38716 1.39846 1.40093 1.41708 Alpha virt. eigenvalues -- 1.41877 1.42797 1.43081 1.43880 1.44509 Alpha virt. eigenvalues -- 1.45122 1.45867 1.47587 1.47738 1.48287 Alpha virt. eigenvalues -- 1.48698 1.48934 1.50064 1.50264 1.51082 Alpha virt. eigenvalues -- 1.51194 1.51753 1.53456 1.53643 1.54464 Alpha virt. eigenvalues -- 1.54720 1.55897 1.56270 1.57014 1.58617 Alpha virt. eigenvalues -- 1.58806 1.59558 1.59856 1.60921 1.61204 Alpha virt. eigenvalues -- 1.61948 1.62514 1.62865 1.64248 1.66196 Alpha virt. eigenvalues -- 1.66249 1.66977 1.67152 1.68486 1.69821 Alpha virt. eigenvalues -- 1.70603 1.71367 1.72367 1.72682 1.73190 Alpha virt. eigenvalues -- 1.74409 1.75045 1.76254 1.77586 1.77981 Alpha virt. eigenvalues -- 1.78275 1.79131 1.79592 1.81117 1.81546 Alpha virt. eigenvalues -- 1.83427 1.84276 1.84674 1.86203 1.86594 Alpha virt. eigenvalues -- 1.87032 1.87851 1.88235 1.89808 1.90170 Alpha virt. eigenvalues -- 1.90575 1.91056 1.91709 1.92087 1.92161 Alpha virt. eigenvalues -- 1.92821 1.92979 1.93797 1.94184 1.94271 Alpha virt. eigenvalues -- 1.95201 1.95995 1.96412 1.96501 1.96952 Alpha virt. eigenvalues -- 1.97516 1.97873 1.98227 1.98500 1.99071 Alpha virt. eigenvalues -- 1.99276 1.99382 2.00181 2.00330 2.00563 Alpha virt. eigenvalues -- 2.00980 2.01300 2.01554 2.02067 2.02709 Alpha virt. eigenvalues -- 2.03006 2.03279 2.04138 2.04373 2.05399 Alpha virt. eigenvalues -- 2.05869 2.06899 2.07317 2.08116 2.08317 Alpha virt. eigenvalues -- 2.08847 2.09410 2.09930 2.10608 2.11424 Alpha virt. eigenvalues -- 2.12080 2.12434 2.12677 2.13930 2.14613 Alpha virt. eigenvalues -- 2.14828 2.16406 2.16898 2.17399 2.18081 Alpha virt. eigenvalues -- 2.18682 2.18890 2.19718 2.20540 2.21479 Alpha virt. eigenvalues -- 2.21922 2.22123 2.23290 2.23686 2.24966 Alpha virt. eigenvalues -- 2.25092 2.25416 2.25708 2.26210 2.26615 Alpha virt. eigenvalues -- 2.26846 2.27599 2.27951 2.28399 2.28892 Alpha virt. eigenvalues -- 2.28985 2.29724 2.31018 2.31861 2.31978 Alpha virt. eigenvalues -- 2.32779 2.33553 2.34163 2.34524 2.34650 Alpha virt. eigenvalues -- 2.35100 2.35776 2.36657 2.37285 2.38163 Alpha virt. eigenvalues -- 2.38656 2.39048 2.39550 2.40106 2.41370 Alpha virt. eigenvalues -- 2.41449 2.42162 2.42607 2.43614 2.43756 Alpha virt. eigenvalues -- 2.44108 2.44645 2.45226 2.45890 2.46315 Alpha virt. eigenvalues -- 2.47202 2.47602 2.47940 2.48251 2.48435 Alpha virt. eigenvalues -- 2.49013 2.49105 2.49310 2.50774 2.50998 Alpha virt. eigenvalues -- 2.51959 2.52257 2.53497 2.53675 2.54534 Alpha virt. eigenvalues -- 2.55643 2.56121 2.57083 2.59286 2.61077 Alpha virt. eigenvalues -- 2.62273 2.62468 2.64403 2.64963 2.65593 Alpha virt. eigenvalues -- 2.69380 2.69799 2.71217 2.72384 2.73259 Alpha virt. eigenvalues -- 2.73997 2.74310 2.74603 2.75742 2.75959 Alpha virt. eigenvalues -- 2.78587 2.78949 2.79771 2.80444 2.81644 Alpha virt. eigenvalues -- 2.82470 2.84342 2.85156 2.85438 2.87820 Alpha virt. eigenvalues -- 2.88737 2.90592 2.91779 2.92261 2.92934 Alpha virt. eigenvalues -- 2.93732 2.94786 2.95868 2.96969 2.98197 Alpha virt. eigenvalues -- 2.99380 3.00482 3.01809 3.04823 3.05153 Alpha virt. eigenvalues -- 3.07157 3.07763 3.08796 3.09240 3.10713 Alpha virt. eigenvalues -- 3.11133 3.11589 3.12181 3.13243 3.14130 Alpha virt. eigenvalues -- 3.16193 3.17065 3.17330 3.17503 3.19345 Alpha virt. eigenvalues -- 3.20436 3.20910 3.22681 3.29379 3.31719 Alpha virt. eigenvalues -- 3.36650 3.43723 3.44694 3.45910 3.47166 Alpha virt. eigenvalues -- 3.49026 3.49645 3.52347 3.55315 3.59550 Alpha virt. eigenvalues -- 3.63022 3.67329 3.70559 3.84596 3.86191 Alpha virt. eigenvalues -- 3.89588 3.94042 3.96164 3.96891 4.29746 Alpha virt. eigenvalues -- 4.32705 4.46674 4.48276 4.53477 4.55090 Alpha virt. eigenvalues -- 5.00061 5.07798 5.14466 5.16030 5.19735 Alpha virt. eigenvalues -- 5.23438 5.24592 5.27244 5.29317 5.30978 Alpha virt. eigenvalues -- 5.36616 5.37600 5.40490 5.44341 5.49107 Alpha virt. eigenvalues -- 5.55163 5.60222 5.63317 5.64200 5.65191 Alpha virt. eigenvalues -- 5.72280 5.77127 8.44149 8.59093 8.65854 Alpha virt. eigenvalues -- 35.62920 35.66952 49.99842 50.05703 50.09432 Alpha virt. eigenvalues -- 50.12318 50.17084 50.18908 50.20248 121.09280 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -1.123734 2 N -0.734876 3 O -0.616766 4 O -0.692524 5 C 0.234092 6 C 0.091273 7 C -0.287841 8 H 0.151721 9 C 0.143961 10 C -0.297411 11 H 0.153000 12 C 0.077878 13 C -0.590144 14 H 0.218921 15 H 0.199246 16 C -0.005807 17 C -0.009435 18 H 0.165535 19 C -0.580657 20 H 0.179136 21 H 0.172952 22 H 0.178394 23 C -0.279774 24 H 0.235452 25 H 0.281769 26 C -0.225259 27 H 0.283141 28 H 0.236169 29 C -0.353649 30 H 0.215933 31 H 0.191952 32 C -0.348001 33 H 0.190573 34 H 0.206155 35 H 0.252511 36 H 0.208957 37 C -0.369770 38 H 0.187084 39 H 0.258235 40 C -0.352323 41 H 0.179200 42 H 0.222528 43 C -0.196235 44 H 0.252590 45 H 0.215640 46 C -0.275509 47 H 0.217466 48 H 0.258485 49 C 0.106603 50 C -0.299790 51 H 0.160267 52 C 0.145879 53 C -0.287698 54 H 0.157473 55 C 0.111461 56 C 0.167049 57 C -0.579876 58 H 0.175055 59 H 0.178624 60 H 0.185452 61 C -0.587702 62 H 0.201138 63 H 0.168699 64 H 0.220850 65 O -0.519997 66 C -0.010033 67 C 0.438823 68 O -0.502063 69 O -0.279268 70 C -0.062091 71 C 0.458363 72 O -0.499780 73 O -0.346918 74 C 0.025599 75 H 0.201648 76 C -0.515389 77 H 0.183321 78 H 0.191874 79 H 0.189770 80 C -0.527489 81 H 0.186131 82 H 0.209244 83 H 0.183218 84 Al 1.433969 85 C -0.562053 86 H 0.195300 87 H 0.250364 88 H 0.201256 89 C -0.539915 90 H 0.204984 91 H 0.221950 92 H 0.216534 93 H 0.187071 94 H 0.241864 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.123734 2 N -0.734876 3 O -0.616766 4 O -0.692524 5 C 0.234092 6 C 0.091273 7 C -0.136121 9 C 0.143961 10 C -0.144411 12 C 0.077878 13 C -0.006442 16 C 0.246704 17 C 0.199521 19 C -0.050176 23 C 0.237448 26 C 0.294051 29 C 0.054236 32 C 0.048727 37 C 0.075549 40 C 0.049405 43 C 0.271996 46 C 0.200442 49 C 0.106603 50 C -0.139524 52 C 0.145879 53 C -0.130225 55 C 0.111461 56 C 0.167049 57 C -0.040746 61 C 0.002985 65 O -0.519997 66 C 0.177038 67 C 0.438823 68 O -0.502063 69 O -0.279268 70 C 0.179773 71 C 0.458363 72 O -0.499780 73 O -0.346918 74 C 0.227247 76 C 0.049576 80 C 0.051104 84 Al 1.433969 85 C 0.084867 89 C 0.103553 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.794424 2 N -0.852800 3 O -1.371823 4 O -1.318409 5 C 0.643217 6 C -0.049401 7 C 0.023041 8 H 0.007091 9 C -0.079066 10 C 0.004032 11 H 0.015558 12 C -0.151843 13 C 0.086244 14 H 0.010774 15 H -0.026765 16 C 0.283741 17 C 0.310577 18 H -0.030008 19 C 0.119674 20 H -0.043115 21 H -0.021740 22 H -0.052728 23 C 0.381282 24 H -0.042857 25 H -0.010310 26 C 0.217981 27 H 0.067919 28 H 0.020755 29 C 0.040837 30 H 0.002538 31 H -0.021914 32 C 0.038748 33 H -0.007564 34 H -0.027601 35 H 0.001270 36 H -0.077049 37 C 0.041133 38 H -0.022570 39 H 0.012923 40 C 0.078835 41 H -0.048104 42 H -0.005866 43 C 0.349907 44 H 0.009560 45 H -0.069479 46 C 0.481830 47 H -0.059104 48 H -0.030632 49 C -0.166582 50 C -0.018936 51 H 0.021257 52 C -0.040136 53 C -0.000998 54 H 0.015404 55 C -0.040411 56 C 0.588590 57 C 0.107649 58 H -0.023651 59 H -0.026058 60 H -0.054315 61 C 0.076864 62 H -0.013637 63 H -0.028000 64 H 0.001670 65 O -1.251102 66 C 0.678183 67 C 1.296503 68 O -0.907031 69 O -1.050978 70 C 0.465891 71 C 1.384560 72 O -0.890706 73 O -1.149698 74 C 0.674637 75 H -0.041982 76 C 0.015101 77 H -0.005037 78 H -0.003874 79 H 0.000288 80 C -0.022331 81 H -0.000523 82 H 0.012492 83 H -0.002658 84 Al 2.420248 85 C -0.004381 86 H -0.002390 87 H 0.021140 88 H -0.019184 89 C -0.020998 90 H 0.015380 91 H 0.034454 92 H 0.017721 93 H -0.098725 94 H 0.001996 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.794424 2 N -0.852800 3 O -1.371823 4 O -1.318409 5 C 0.643217 6 C -0.049401 7 C 0.030132 8 H 0.000000 9 C -0.079066 10 C 0.019590 11 H 0.000000 12 C -0.151843 13 C 0.040245 14 H 0.000000 15 H 0.000000 16 C 0.285011 17 C 0.233528 18 H 0.000000 19 C 0.002091 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.328115 24 H 0.000000 25 H 0.000000 26 C 0.306655 27 H 0.000000 28 H 0.000000 29 C 0.021460 30 H 0.000000 31 H 0.000000 32 C 0.003582 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 C 0.031486 38 H 0.000000 39 H 0.000000 40 C 0.024865 41 H 0.000000 42 H 0.000000 43 C 0.289988 44 H 0.000000 45 H 0.000000 46 C 0.392095 47 H 0.000000 48 H 0.000000 49 C -0.166582 50 C 0.002321 51 H 0.000000 52 C -0.040136 53 C 0.014406 54 H 0.000000 55 C -0.040411 56 C 0.588590 57 C 0.003625 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 C 0.036897 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 O -1.251102 66 C 0.579458 67 C 1.296503 68 O -0.907031 69 O -1.050978 70 C 0.467887 71 C 1.384560 72 O -0.890706 73 O -1.149698 74 C 0.632655 75 H 0.000000 76 C 0.006479 77 H 0.000000 78 H 0.000000 79 H 0.000000 80 C -0.013020 81 H 0.000000 82 H 0.000000 83 H 0.000000 84 Al 2.420248 85 C -0.004815 86 H 0.000000 87 H 0.000000 88 H 0.000000 89 C 0.046557 90 H 0.000000 91 H 0.000000 92 H 0.000000 93 H 0.000000 94 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 23455.7996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7073 Y= -4.9299 Z= -8.8290 Tot= 10.2553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0968 YY= -255.4383 ZZ= -270.0201 XY= 4.5731 XZ= -7.8148 YZ= -2.6429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7549 YY= 3.4134 ZZ= -11.1683 XY= 4.5731 XZ= -7.8148 YZ= -2.6429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 238.7649 YYY= -60.9933 ZZZ= -52.2524 XYY= -19.7210 XXY= -27.5185 XXZ= -124.1581 XZZ= 15.5600 YZZ= -38.1059 YYZ= -0.8010 XYZ= -12.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15996.9785 YYYY= -8154.9205 ZZZZ= -5296.8248 XXXY= -167.4344 XXXZ= -349.6020 YYYX= 92.3739 YYYZ= 20.5389 ZZZX= -204.9744 ZZZY= -81.0438 XXYY= -4296.9069 XXZZ= -3693.9928 YYZZ= -2269.9072 XXYZ= 0.1521 YYXZ= 6.8343 ZZXY= -79.7331 N-N= 6.757087156715D+03 E-N=-1.875610075786D+04 KE= 2.230698446201D+03 Exact polarizability: 467.733 -3.976 514.606 40.893 7.286 454.480 Approx polarizability: 414.927 2.142 479.872 46.245 13.420 445.647 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun May 3 18:28:21 2015, MaxMem= 5426380800 cpu: 20.8 (Enter /apps/gaussian/g09_c01/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. R6Disp: Adding dispersion energy 2nd derivatives to the Hessian. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 GePol: Maximum number of non-zero 2nd derivatives = 220 Leave Link 701 at Sun May 3 18:30:04 2015, MaxMem= 5426380800 cpu: 1233.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun May 3 18:30:04 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sun May 3 18:57:21 2015, MaxMem= 5426380800 cpu: 19628.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.71695298D-01-1.93956435D+00-3.47361338D+00 Polarizability= 4.67733243D+02-3.97576397D+00 5.14606291D+02 4.08928556D+01 7.28585425D+00 4.54479803D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.5712 0.0001 0.0009 0.0011 4.1686 5.5518 Low frequencies --- 16.6298 17.8162 20.8203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.6145 17.2617 20.7344 Red. masses -- 4.5531 3.9456 4.2367 Frc consts -- 0.0007 0.0007 0.0011 IR Inten -- 0.3045 0.4795 0.3799 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 0.02 0.01 -0.04 0.02 -0.03 -0.03 0.00 2 7 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.04 -0.02 0.00 3 8 -0.04 0.02 0.04 0.00 -0.02 0.01 -0.02 -0.02 0.00 4 8 -0.03 -0.01 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 5 6 0.02 0.02 0.03 0.01 -0.03 0.00 0.00 -0.02 -0.01 6 6 0.07 0.02 0.02 0.00 -0.03 0.00 0.02 -0.02 -0.02 7 6 0.15 0.02 -0.01 0.02 -0.03 -0.01 0.07 -0.02 -0.03 8 1 0.19 0.02 -0.02 0.01 -0.03 -0.01 0.09 -0.03 -0.04 9 6 0.18 0.03 -0.02 0.05 -0.04 -0.02 0.09 -0.02 -0.04 10 6 0.13 0.03 -0.01 0.05 -0.04 -0.02 0.06 -0.02 -0.03 11 1 0.15 0.04 -0.02 0.07 -0.04 -0.03 0.07 -0.02 -0.04 12 6 0.04 0.03 0.02 0.03 -0.03 -0.01 0.01 -0.02 -0.01 13 6 0.04 0.01 0.03 -0.03 -0.02 0.01 0.00 -0.02 -0.01 14 1 0.01 -0.02 0.05 -0.04 -0.02 0.03 -0.01 -0.03 0.01 15 1 0.01 0.05 0.01 -0.05 -0.02 -0.01 -0.02 -0.02 -0.02 16 6 -0.01 0.04 0.01 0.01 -0.04 0.02 -0.05 -0.02 0.00 17 6 0.01 0.02 -0.01 -0.02 -0.03 0.03 -0.05 -0.03 0.00 18 1 0.07 0.00 0.03 -0.04 -0.02 0.01 0.00 -0.02 -0.01 19 6 0.27 0.03 -0.05 0.07 -0.04 -0.04 0.15 -0.03 -0.06 20 1 0.28 0.06 -0.09 0.07 -0.03 -0.05 0.15 0.00 -0.09 21 1 0.30 0.04 -0.06 0.08 -0.04 -0.04 0.16 -0.02 -0.07 22 1 0.31 -0.02 -0.01 0.08 -0.05 -0.03 0.17 -0.06 -0.05 23 6 0.00 0.04 0.03 0.03 -0.04 -0.01 -0.02 -0.02 0.00 24 1 -0.02 0.03 0.03 0.05 -0.05 -0.01 -0.04 -0.03 0.00 25 1 0.01 0.05 0.06 0.03 -0.02 -0.02 -0.02 0.00 0.02 26 6 0.00 0.03 0.01 0.02 -0.06 0.04 -0.03 -0.04 -0.01 27 1 0.00 0.01 0.00 0.00 -0.06 0.05 -0.02 -0.05 -0.02 28 1 0.01 0.03 0.02 0.04 -0.06 0.03 -0.02 -0.05 -0.02 29 6 -0.02 0.05 -0.01 0.03 -0.07 0.05 -0.05 -0.05 -0.02 30 1 -0.01 0.04 -0.03 0.02 -0.07 0.06 -0.06 -0.06 -0.02 31 1 -0.03 0.06 0.00 0.05 -0.08 0.05 -0.05 -0.05 -0.02 32 6 -0.02 0.05 0.00 0.03 -0.06 0.03 -0.06 -0.03 -0.01 33 1 -0.03 0.05 -0.01 0.03 -0.07 0.05 -0.08 -0.03 -0.01 34 1 -0.03 0.06 0.01 0.05 -0.07 0.02 -0.06 -0.02 0.00 35 1 -0.01 0.04 0.03 0.02 -0.03 0.00 -0.05 -0.01 0.01 36 1 0.01 0.03 -0.02 -0.03 -0.03 0.03 -0.07 -0.02 0.00 37 6 0.01 0.03 -0.02 -0.03 -0.06 0.05 -0.06 -0.04 -0.01 38 1 0.01 0.04 -0.03 -0.03 -0.07 0.07 -0.07 -0.05 -0.02 39 1 0.01 0.03 -0.02 -0.02 -0.07 0.05 -0.05 -0.05 -0.02 40 6 0.03 0.02 -0.03 -0.06 -0.04 0.06 -0.05 -0.04 -0.01 41 1 0.05 0.02 -0.04 -0.07 -0.04 0.08 -0.06 -0.04 -0.01 42 1 0.04 0.02 -0.03 -0.06 -0.04 0.07 -0.04 -0.04 -0.02 43 6 0.04 0.00 -0.01 -0.06 -0.01 0.04 -0.04 -0.02 0.00 44 1 0.04 -0.01 -0.01 -0.07 0.00 0.04 -0.03 -0.02 0.00 45 1 0.05 -0.01 -0.01 -0.07 0.00 0.04 -0.05 -0.02 0.01 46 6 0.02 -0.03 0.01 -0.04 0.01 0.00 -0.04 -0.01 0.02 47 1 0.03 -0.04 0.02 -0.04 0.02 0.00 -0.05 -0.01 0.01 48 1 0.03 -0.02 0.01 -0.05 0.02 0.00 -0.03 -0.01 0.02 49 6 -0.01 -0.05 0.00 -0.01 0.03 -0.01 -0.04 0.00 0.03 50 6 -0.02 -0.09 0.01 0.01 0.05 -0.03 -0.05 0.01 0.04 51 1 -0.01 -0.10 0.03 0.00 0.06 -0.04 -0.06 0.02 0.04 52 6 -0.04 -0.11 0.01 0.04 0.07 -0.04 -0.04 0.02 0.05 53 6 -0.05 -0.09 -0.02 0.05 0.06 -0.03 -0.02 0.02 0.06 54 1 -0.07 -0.11 -0.03 0.07 0.08 -0.04 -0.01 0.03 0.07 55 6 -0.05 -0.06 -0.04 0.03 0.04 -0.01 -0.01 0.00 0.05 56 6 -0.03 -0.04 -0.02 0.01 0.02 0.00 -0.02 -0.01 0.03 57 6 -0.05 -0.15 0.02 0.06 0.11 -0.07 -0.06 0.03 0.07 58 1 0.01 -0.09 -0.03 -0.03 -0.02 0.04 0.03 0.18 -0.07 59 1 -0.15 -0.13 0.08 0.22 0.05 -0.19 -0.21 0.10 0.23 60 1 -0.02 -0.27 0.03 0.01 0.31 -0.08 -0.01 -0.19 0.07 61 6 -0.05 -0.04 -0.07 0.04 0.03 0.01 0.02 0.00 0.05 62 1 -0.03 -0.02 -0.07 0.01 0.02 0.01 0.04 0.00 0.05 63 1 -0.07 -0.06 -0.07 0.06 0.04 0.00 0.01 0.01 0.06 64 1 -0.06 -0.04 -0.10 0.06 0.01 0.04 0.01 -0.01 0.03 65 8 -0.02 0.01 0.02 0.00 -0.03 0.00 0.02 -0.03 -0.04 66 6 -0.02 0.01 0.02 0.00 -0.03 0.01 0.01 -0.02 -0.04 67 6 -0.02 0.00 0.03 0.00 -0.03 0.02 -0.01 0.01 -0.04 68 8 0.00 -0.01 0.03 0.00 -0.04 0.03 -0.04 0.03 -0.04 69 8 -0.03 0.01 0.02 0.00 -0.01 0.01 0.00 0.02 -0.04 70 6 -0.02 0.00 0.02 -0.01 0.01 0.02 -0.01 0.05 -0.03 71 6 -0.04 0.01 0.01 -0.01 0.03 0.00 0.03 0.07 -0.03 72 8 -0.04 0.00 0.02 0.03 0.00 0.03 0.02 0.10 -0.09 73 8 -0.06 0.01 -0.03 -0.06 0.08 -0.05 0.07 0.06 0.05 74 6 -0.08 0.01 -0.04 -0.07 0.11 -0.07 0.11 0.09 0.06 75 1 -0.09 0.00 -0.02 -0.06 0.05 -0.03 0.13 0.13 0.01 76 6 -0.11 0.01 -0.06 -0.15 0.13 -0.11 0.16 0.11 0.14 77 1 -0.12 0.01 -0.07 -0.16 0.15 -0.12 0.19 0.13 0.15 78 1 -0.12 0.00 -0.05 -0.20 0.09 -0.10 0.19 0.14 0.13 79 1 -0.09 0.02 -0.08 -0.16 0.18 -0.14 0.14 0.07 0.19 80 6 -0.06 0.02 -0.05 0.01 0.17 -0.08 0.06 0.05 0.06 81 1 -0.05 0.03 -0.07 0.01 0.22 -0.11 0.04 0.01 0.11 82 1 -0.05 0.02 -0.04 0.07 0.14 -0.05 0.02 0.04 0.01 83 1 -0.08 0.02 -0.06 0.02 0.19 -0.09 0.09 0.07 0.07 84 13 -0.01 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 85 6 -0.02 0.02 0.02 0.00 -0.04 0.01 0.01 -0.06 -0.03 86 1 -0.01 0.01 0.02 -0.01 -0.05 0.01 0.01 -0.06 -0.02 87 1 -0.01 0.02 0.02 0.00 -0.04 0.01 -0.01 -0.06 -0.01 88 1 -0.02 0.02 0.02 -0.01 -0.04 0.00 0.02 -0.08 -0.03 89 6 -0.01 0.02 0.04 -0.03 0.01 0.05 -0.04 0.04 -0.05 90 1 -0.01 0.04 0.04 -0.04 0.02 0.05 -0.04 0.01 -0.05 91 1 0.01 0.01 0.05 -0.02 -0.01 0.06 -0.06 0.04 -0.05 92 1 0.00 0.01 0.04 -0.04 0.03 0.05 -0.05 0.05 -0.05 93 1 -0.03 0.01 0.03 0.00 -0.04 0.00 0.04 -0.02 -0.06 94 1 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.02 0.08 -0.02 4 5 6 A A A Frequencies -- 23.0050 35.1437 41.2547 Red. masses -- 1.0852 2.9692 4.6962 Frc consts -- 0.0003 0.0022 0.0047 IR Inten -- 0.3000 0.0202 1.1185 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 2 7 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.03 -0.03 3 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.11 0.11 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.01 6 6 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 7 6 0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.04 8 1 0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 -0.01 -0.05 9 6 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.02 -0.05 10 6 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.03 11 1 0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.02 -0.04 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.01 -0.01 13 6 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.04 0.00 -0.02 14 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.00 -0.01 15 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.04 0.01 -0.02 16 6 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 -0.01 -0.04 18 1 0.01 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.00 -0.02 19 6 0.02 0.00 0.00 -0.01 -0.02 -0.03 0.09 -0.02 -0.08 20 1 0.02 0.01 0.00 -0.01 -0.01 -0.03 0.10 0.01 -0.10 21 1 0.02 0.00 0.00 -0.01 -0.02 -0.03 0.11 -0.02 -0.08 22 1 0.02 0.00 0.00 -0.01 -0.01 -0.03 0.11 -0.05 -0.06 23 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.04 -0.01 0.01 24 1 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.07 -0.02 0.00 25 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.04 -0.03 0.03 26 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 27 1 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.03 -0.02 28 1 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 0.03 0.00 29 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.05 -0.02 30 1 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.06 -0.03 31 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.07 -0.02 32 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 33 1 -0.02 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 -0.04 34 1 -0.02 0.01 0.00 0.00 -0.03 0.00 -0.01 0.03 -0.02 35 1 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 -0.01 36 1 -0.01 0.00 0.00 0.01 -0.01 0.01 0.06 -0.02 -0.04 37 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.05 0.02 -0.04 38 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.06 0.04 -0.05 39 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.02 40 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.05 0.00 -0.05 41 1 0.00 0.00 -0.01 0.01 0.00 0.02 0.07 0.00 -0.07 42 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.05 -0.01 -0.05 43 6 0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.03 -0.05 44 1 0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 45 1 0.01 0.00 0.00 0.01 0.00 0.01 0.06 -0.04 -0.05 46 6 0.00 -0.01 0.01 0.01 0.00 0.01 0.03 -0.04 -0.05 47 1 0.00 -0.01 0.01 0.01 0.00 0.01 0.04 -0.02 -0.09 48 1 0.01 0.00 0.01 0.01 0.00 0.01 0.03 -0.09 -0.05 49 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.03 -0.02 0.00 50 6 -0.01 -0.01 0.01 0.02 0.00 -0.01 0.06 0.04 -0.04 51 1 -0.01 -0.02 0.01 0.03 0.00 -0.01 0.08 0.07 -0.10 52 6 -0.01 -0.02 0.01 0.03 0.01 -0.01 0.08 0.07 0.00 53 6 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.07 0.03 0.08 54 1 -0.01 -0.01 0.00 0.03 0.01 -0.02 0.08 0.04 0.11 55 6 -0.01 -0.01 0.00 0.02 0.00 0.00 0.03 -0.03 0.12 56 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 -0.06 0.08 57 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.12 0.14 -0.05 58 1 -0.27 -0.37 0.34 0.07 0.04 -0.05 0.13 0.16 -0.07 59 1 0.38 -0.18 -0.38 0.02 0.02 0.00 0.17 0.16 -0.02 60 1 -0.12 0.56 0.03 0.04 -0.03 -0.04 0.09 0.15 -0.10 61 6 -0.01 -0.01 0.00 0.02 0.00 0.00 0.03 -0.07 0.20 62 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.14 0.20 63 1 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.06 0.25 64 1 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.02 -0.05 0.23 65 8 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.04 0.01 67 6 0.00 0.01 -0.01 0.01 -0.01 0.03 -0.04 0.06 0.00 68 8 0.00 0.01 -0.01 0.02 -0.02 0.05 -0.05 0.08 0.00 69 8 0.00 0.00 -0.01 0.01 0.00 0.03 -0.04 0.06 0.00 70 6 0.00 0.01 -0.01 0.01 0.00 0.04 -0.04 0.05 -0.01 71 6 0.00 0.01 0.00 -0.02 0.02 0.01 -0.05 0.02 0.01 72 8 -0.01 0.01 -0.02 -0.07 0.07 -0.06 -0.06 0.01 0.05 73 8 0.01 0.00 0.01 0.01 -0.01 0.04 -0.05 -0.01 -0.01 74 6 0.01 0.00 0.01 -0.06 0.06 -0.04 -0.05 -0.06 0.02 75 1 0.01 0.02 0.00 -0.12 0.24 -0.11 -0.05 -0.09 0.04 76 6 0.03 0.00 0.02 0.07 0.08 0.11 -0.04 -0.11 -0.03 77 1 0.03 0.00 0.02 0.01 0.14 0.05 -0.04 -0.16 -0.01 78 1 0.04 0.01 0.02 0.16 0.22 0.22 -0.03 -0.12 -0.07 79 1 0.03 -0.01 0.03 0.13 -0.11 0.18 -0.03 -0.08 -0.06 80 6 0.00 -0.01 0.01 -0.19 -0.14 -0.20 -0.06 -0.05 0.08 81 1 0.00 -0.03 0.02 -0.13 -0.33 -0.14 -0.06 -0.02 0.05 82 1 -0.01 -0.01 0.00 -0.28 -0.15 -0.31 -0.07 -0.01 0.11 83 1 0.00 -0.01 0.01 -0.26 -0.08 -0.28 -0.07 -0.09 0.10 84 13 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 85 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.05 0.02 -0.01 86 1 0.00 0.00 0.00 -0.03 0.02 0.01 -0.07 0.05 -0.01 87 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.07 0.00 -0.02 88 1 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.00 -0.01 89 6 0.00 0.00 -0.01 0.01 0.01 0.06 -0.03 0.05 -0.03 90 1 0.00 0.00 -0.01 0.00 0.02 0.07 -0.03 0.04 -0.03 91 1 0.00 0.01 -0.01 0.02 0.00 0.07 -0.03 0.06 -0.04 92 1 0.00 0.00 -0.01 0.00 0.01 0.06 -0.03 0.03 -0.04 93 1 0.01 0.00 -0.01 -0.02 0.00 0.03 0.01 0.06 0.03 94 1 0.00 0.01 -0.01 0.02 -0.02 0.03 -0.04 0.06 -0.01 7 8 9 A A A Frequencies -- 44.1088 48.7055 64.8984 Red. masses -- 5.0026 6.5188 4.7091 Frc consts -- 0.0057 0.0091 0.0117 IR Inten -- 0.6785 1.0124 0.3125 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.04 0.06 -0.03 -0.04 -0.01 0.01 0.01 2 7 -0.02 0.00 0.05 0.02 -0.01 -0.03 -0.02 0.00 -0.02 3 8 -0.01 -0.02 0.06 0.11 -0.06 -0.03 -0.04 0.00 0.01 4 8 -0.04 0.00 0.01 0.07 0.04 -0.07 -0.05 -0.04 0.02 5 6 0.00 -0.01 0.07 0.09 -0.04 0.00 -0.03 0.00 0.01 6 6 0.01 -0.02 0.08 0.04 -0.05 0.03 0.03 0.00 -0.02 7 6 0.02 -0.01 0.09 0.01 -0.04 0.06 0.05 0.00 -0.02 8 1 0.02 -0.01 0.10 -0.03 -0.04 0.09 0.09 0.00 -0.04 9 6 0.02 0.01 0.09 0.01 -0.02 0.06 0.01 0.00 -0.01 10 6 0.02 0.01 0.08 0.05 -0.01 0.03 -0.04 0.00 0.01 11 1 0.02 0.03 0.07 0.04 0.01 0.03 -0.05 0.00 0.02 12 6 0.01 0.00 0.06 0.08 -0.02 -0.01 -0.05 0.00 0.02 13 6 0.01 -0.03 0.08 0.02 -0.07 0.04 0.09 0.00 -0.04 14 1 0.04 -0.01 0.06 0.03 -0.05 0.05 0.07 -0.02 -0.06 15 1 0.03 -0.07 0.08 0.01 -0.09 0.02 0.10 0.04 0.00 16 6 -0.03 0.00 0.05 0.03 -0.02 -0.04 0.04 0.01 0.00 17 6 -0.03 0.00 0.05 0.01 -0.02 -0.04 0.03 0.01 0.00 18 1 -0.02 -0.03 0.10 -0.01 -0.06 0.06 0.13 0.00 -0.06 19 6 0.03 0.02 0.10 -0.03 0.00 0.10 0.02 0.00 -0.01 20 1 0.03 0.01 0.11 -0.03 -0.03 0.13 0.01 0.00 -0.02 21 1 0.03 0.03 0.10 -0.05 0.01 0.10 0.03 0.00 -0.02 22 1 0.03 0.02 0.11 -0.05 0.02 0.09 0.03 0.00 0.00 23 6 0.00 0.01 0.05 0.08 -0.01 -0.03 -0.04 0.00 0.02 24 1 0.02 0.02 0.05 0.09 0.00 -0.03 -0.05 0.00 0.02 25 1 0.00 0.02 0.03 0.08 0.00 -0.04 -0.04 -0.02 0.02 26 6 -0.02 -0.02 0.04 0.06 -0.06 -0.06 -0.01 0.06 0.05 27 1 -0.02 -0.02 0.03 0.07 -0.06 -0.07 -0.03 0.11 0.09 28 1 -0.01 -0.02 0.03 0.07 -0.06 -0.08 -0.05 0.06 0.02 29 6 -0.04 -0.02 0.03 0.04 -0.08 -0.05 0.06 0.03 0.08 30 1 -0.04 -0.03 0.03 0.02 -0.10 -0.05 0.05 0.03 0.14 31 1 -0.03 -0.02 0.03 0.05 -0.09 -0.06 0.11 0.01 0.09 32 6 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0.04 -0.01 87 1 0.02 -0.04 0.07 -0.16 -0.04 -0.01 -0.03 0.03 0.00 88 1 0.12 -0.06 0.06 -0.06 -0.06 0.00 -0.01 0.03 0.00 89 6 -0.04 0.02 -0.13 -0.06 0.01 -0.04 0.07 -0.09 -0.05 90 1 -0.03 -0.01 -0.13 -0.07 -0.04 -0.02 0.10 -0.11 -0.08 91 1 -0.06 0.04 -0.15 -0.07 0.05 -0.07 0.03 -0.06 -0.08 92 1 -0.05 0.02 -0.13 -0.08 0.00 -0.07 0.09 -0.10 -0.03 93 1 0.11 0.04 -0.06 0.02 0.10 0.03 -0.01 0.05 -0.01 94 1 -0.02 0.08 -0.09 -0.03 0.10 0.03 0.03 -0.05 0.03 10 11 12 A A A Frequencies -- 65.7534 79.1942 82.0001 Red. masses -- 3.8504 3.7259 4.2313 Frc consts -- 0.0098 0.0138 0.0168 IR Inten -- 0.6507 0.0593 0.1732 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 -0.01 -0.01 -0.01 0.02 -0.03 0.00 0.03 2 7 0.01 -0.01 0.02 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 3 8 0.04 -0.01 -0.03 -0.01 -0.02 0.01 -0.03 0.02 0.01 4 8 0.02 0.01 0.03 -0.02 -0.02 -0.01 -0.01 -0.01 0.02 5 6 0.04 -0.01 -0.02 0.03 -0.02 0.00 -0.02 0.02 0.00 6 6 0.10 -0.01 -0.04 0.13 -0.02 -0.04 -0.05 0.03 0.00 7 6 0.07 -0.01 -0.03 0.11 -0.02 -0.03 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-0.02 -0.03 -0.03 0.01 0.00 0.03 -0.03 63 1 0.05 0.01 -0.06 -0.01 -0.02 0.01 0.03 0.01 -0.06 64 1 0.04 -0.01 0.01 -0.02 -0.03 0.01 0.02 -0.01 -0.03 65 8 -0.03 0.00 0.04 0.02 -0.01 -0.04 0.07 -0.01 -0.10 66 6 -0.04 0.03 0.04 0.00 0.00 -0.03 0.03 -0.02 -0.06 67 6 -0.02 -0.01 0.03 0.00 0.02 0.00 0.01 0.05 0.01 68 8 -0.02 0.01 0.01 0.01 -0.02 0.04 -0.04 0.05 0.05 69 8 -0.01 -0.04 0.04 -0.01 0.09 -0.02 0.06 0.08 0.02 70 6 -0.02 -0.05 0.03 0.02 0.07 0.01 0.10 0.05 0.07 71 6 -0.02 -0.03 0.02 0.00 0.07 0.00 0.08 0.03 0.07 72 8 -0.05 0.00 -0.04 0.01 0.05 0.04 0.02 0.06 0.07 73 8 0.01 -0.04 0.08 -0.04 0.08 -0.06 0.12 -0.04 0.07 74 6 0.01 0.03 0.04 -0.03 0.01 -0.01 0.01 -0.05 0.00 75 1 0.02 -0.01 0.06 -0.03 0.02 -0.02 -0.06 -0.05 0.09 76 6 -0.09 0.09 0.04 0.05 -0.05 -0.03 -0.07 -0.05 -0.09 77 1 -0.08 0.14 0.02 0.06 -0.11 0.00 -0.17 -0.07 -0.14 78 1 -0.15 0.05 0.08 0.10 -0.03 -0.08 -0.11 -0.06 -0.02 79 1 -0.10 0.13 0.03 0.05 -0.06 -0.03 0.00 -0.04 -0.17 80 6 0.09 0.08 -0.01 -0.09 -0.01 0.06 0.06 -0.04 -0.09 81 1 0.08 0.11 -0.02 -0.09 -0.02 0.06 0.14 -0.04 -0.17 82 1 0.16 0.03 0.00 -0.14 0.03 0.07 0.12 -0.03 -0.02 83 1 0.10 0.12 -0.03 -0.09 -0.07 0.09 -0.03 -0.05 -0.14 84 13 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 85 6 -0.05 0.08 0.00 -0.03 -0.01 -0.04 -0.03 -0.11 -0.04 86 1 -0.07 0.10 0.00 -0.05 -0.01 -0.03 -0.07 -0.13 0.00 87 1 -0.03 0.07 -0.04 -0.03 -0.01 -0.05 -0.05 -0.10 -0.01 88 1 -0.07 0.10 0.00 -0.03 -0.02 -0.06 -0.02 -0.16 -0.10 89 6 -0.02 -0.05 0.02 0.08 0.10 0.06 0.17 0.06 0.07 90 1 -0.04 -0.06 0.05 0.05 0.16 0.08 0.21 0.09 0.01 91 1 0.02 -0.03 0.02 0.15 0.11 0.08 0.13 0.06 0.05 92 1 -0.02 -0.07 -0.02 0.09 0.06 0.03 0.21 0.05 0.12 93 1 -0.06 0.04 0.08 0.00 0.01 -0.02 0.05 -0.02 -0.08 94 1 -0.01 -0.04 0.03 0.02 0.01 0.02 0.09 0.01 0.10 13 14 15 A A A Frequencies -- 95.2155 99.0057 108.0014 Red. masses -- 6.1913 3.6055 4.1359 Frc consts -- 0.0331 0.0208 0.0284 IR Inten -- 3.7750 2.8172 4.2768 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.02 0.01 0.01 0.02 0.00 0.00 0.00 -0.06 2 7 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.02 0.01 3 8 0.01 0.03 -0.01 0.01 0.03 0.01 0.00 -0.02 -0.02 4 8 0.01 0.02 0.03 0.01 0.03 -0.01 0.00 0.01 -0.03 5 6 0.00 0.03 -0.01 0.01 0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.03 -0.02 0.03 0.03 -0.05 0.01 -0.03 0.01 7 6 -0.01 0.03 -0.03 0.03 0.02 -0.06 0.02 -0.01 0.03 8 1 -0.01 0.03 -0.03 0.04 0.02 -0.08 0.03 -0.02 0.04 9 6 -0.01 0.02 -0.03 -0.01 0.00 -0.05 0.01 0.00 0.03 10 6 -0.01 0.02 -0.02 -0.03 -0.01 -0.02 -0.01 0.01 0.01 11 1 -0.02 0.01 -0.01 -0.05 -0.03 -0.01 -0.02 0.03 0.02 12 6 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 13 6 0.00 0.04 -0.02 0.07 0.05 -0.06 0.02 -0.06 0.01 14 1 0.02 0.07 -0.02 0.12 0.11 -0.09 0.02 -0.06 -0.01 15 1 0.01 0.02 -0.02 0.12 -0.02 -0.04 0.02 -0.08 0.01 16 6 -0.04 0.03 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.01 17 6 -0.05 0.01 -0.02 0.03 0.02 0.01 0.02 0.01 0.02 18 1 -0.03 0.05 -0.02 0.00 0.07 -0.06 0.02 -0.06 0.03 19 6 -0.02 0.01 -0.04 -0.04 -0.02 -0.07 0.03 0.02 0.05 20 1 -0.01 0.02 -0.04 -0.06 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39 1 -0.04 -0.02 -0.08 0.03 0.04 0.01 -0.01 0.11 0.10 40 6 -0.01 -0.05 -0.11 0.04 0.06 0.04 0.01 0.07 0.06 41 1 -0.05 -0.05 -0.15 0.09 0.06 0.07 0.03 0.07 0.05 42 1 0.04 -0.10 -0.14 0.01 0.11 0.05 0.00 0.07 0.08 43 6 0.03 -0.02 -0.03 0.01 0.02 0.01 0.00 0.04 0.03 44 1 0.10 -0.03 -0.03 -0.03 0.00 0.01 -0.03 0.06 0.03 45 1 0.01 0.00 0.00 0.04 0.00 -0.03 0.01 0.03 0.03 46 6 0.01 0.00 0.07 0.02 0.01 -0.01 -0.01 0.01 -0.02 47 1 -0.02 -0.01 0.11 0.02 0.02 -0.01 0.01 0.01 -0.03 48 1 0.05 0.04 0.09 0.01 0.01 -0.01 -0.02 0.00 -0.02 49 6 0.00 -0.01 0.06 0.01 0.01 0.00 -0.01 0.00 -0.02 50 6 0.01 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 -0.02 51 1 0.01 -0.03 0.08 0.02 0.01 0.00 0.01 0.01 -0.04 52 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 53 6 0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 54 1 0.05 0.00 -0.04 -0.01 0.00 0.00 -0.04 -0.01 0.02 55 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.01 0.01 56 6 0.01 0.01 0.04 0.00 0.02 0.00 -0.01 0.00 -0.01 57 6 0.05 -0.03 0.00 0.01 -0.01 0.00 0.01 0.01 -0.05 58 1 0.08 -0.03 0.00 0.01 -0.01 0.00 0.03 0.02 -0.05 59 1 0.06 -0.04 -0.01 0.00 -0.01 -0.01 0.03 0.02 -0.04 60 1 0.05 -0.04 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.07 61 6 0.03 0.02 -0.03 -0.01 0.01 0.00 -0.06 -0.02 0.03 62 1 0.01 0.05 -0.02 -0.01 0.02 0.00 -0.02 -0.04 0.03 63 1 0.04 0.02 -0.06 -0.02 0.01 -0.01 -0.08 -0.03 0.07 64 1 0.04 0.00 -0.02 -0.02 0.02 -0.01 -0.07 0.02 0.01 65 8 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.03 0.01 -0.03 66 6 0.01 -0.03 -0.01 0.05 -0.14 0.00 0.03 -0.01 -0.02 67 6 -0.01 -0.02 0.00 -0.03 -0.03 0.01 0.04 0.00 0.03 68 8 -0.03 0.00 -0.01 -0.11 0.04 -0.01 0.08 -0.08 0.08 69 8 0.01 -0.04 0.01 0.01 -0.04 0.02 -0.02 0.11 -0.01 70 6 -0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.10 0.00 71 6 0.06 -0.06 0.06 -0.03 0.01 0.00 0.05 0.03 0.09 72 8 0.26 -0.22 0.27 -0.05 0.03 -0.02 0.07 0.00 0.15 73 8 -0.11 0.11 -0.12 -0.01 -0.01 0.02 0.07 -0.01 0.08 74 6 -0.03 0.07 -0.05 -0.02 -0.01 0.02 -0.01 -0.01 0.03 75 1 0.01 0.15 -0.15 -0.02 -0.02 0.03 -0.07 0.02 0.07 76 6 0.13 0.06 0.08 -0.04 -0.01 0.00 -0.05 -0.01 -0.01 77 1 0.19 0.05 0.11 -0.04 -0.02 0.00 -0.13 0.00 -0.06 78 1 0.23 0.13 0.03 -0.04 -0.02 0.00 -0.06 0.01 0.06 79 1 0.10 -0.03 0.18 -0.03 0.00 -0.01 0.01 -0.04 -0.06 80 6 -0.15 0.00 0.01 -0.01 0.00 0.03 0.00 -0.04 -0.07 81 1 -0.19 -0.07 0.11 -0.01 0.01 0.02 0.06 -0.08 -0.11 82 1 -0.24 0.00 -0.09 -0.01 0.01 0.04 0.02 -0.04 -0.04 83 1 -0.08 0.01 0.04 -0.02 -0.01 0.03 -0.08 -0.04 -0.12 84 13 0.00 0.02 0.00 0.01 0.03 0.00 0.01 -0.01 -0.03 85 6 0.00 -0.06 0.01 0.09 -0.30 0.15 0.02 -0.05 0.00 86 1 0.00 -0.08 0.02 0.12 -0.41 0.17 0.02 -0.06 0.01 87 1 0.01 -0.04 0.03 0.07 -0.24 0.29 0.01 -0.05 0.02 88 1 0.00 -0.06 -0.01 0.12 -0.37 0.08 0.03 -0.07 -0.01 89 6 -0.06 -0.05 -0.06 -0.06 -0.02 0.01 -0.04 0.05 -0.12 90 1 -0.03 -0.10 -0.08 -0.09 -0.03 0.05 -0.02 -0.04 -0.13 91 1 -0.11 -0.04 -0.08 -0.02 0.00 0.02 -0.08 0.10 -0.17 92 1 -0.07 -0.03 -0.05 -0.08 -0.02 -0.04 -0.05 0.05 -0.13 93 1 0.01 -0.05 -0.03 0.11 -0.19 -0.15 0.03 -0.03 -0.04 94 1 -0.03 0.04 0.01 -0.01 0.01 0.00 -0.05 0.18 0.03 16 17 18 A A A Frequencies -- 112.8197 116.9517 120.9268 Red. masses -- 1.1524 3.0451 3.0025 Frc consts -- 0.0086 0.0245 0.0259 IR Inten -- 0.4653 2.3545 0.1609 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 -0.01 2 7 0.00 0.01 0.00 -0.01 -0.03 -0.02 -0.01 0.00 0.00 3 8 0.02 -0.01 -0.01 -0.04 0.03 0.05 -0.05 -0.03 -0.02 4 8 0.00 0.02 -0.01 -0.01 -0.06 0.01 -0.02 -0.06 0.05 5 6 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 -0.02 -0.01 6 6 0.00 -0.01 0.00 0.02 0.03 0.00 -0.01 -0.04 0.00 7 6 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.02 0.01 8 1 -0.01 -0.01 0.01 0.00 0.03 -0.03 0.03 -0.03 0.02 9 6 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.01 10 6 -0.03 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.00 11 1 -0.04 0.00 0.02 -0.02 -0.02 0.01 -0.03 0.02 0.00 12 6 -0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 -0.01 -0.01 13 6 0.01 -0.02 0.00 0.04 0.07 -0.02 -0.01 -0.07 0.00 14 1 0.00 -0.03 -0.01 0.05 0.07 -0.02 -0.02 -0.09 -0.01 15 1 0.01 -0.01 0.00 0.06 0.08 0.01 -0.01 -0.06 -0.01 16 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 18 1 0.02 -0.02 0.00 0.05 0.07 -0.04 0.02 -0.08 0.02 19 6 0.04 -0.01 -0.01 -0.04 -0.02 -0.03 0.03 0.01 0.03 20 1 0.51 0.26 0.20 0.22 0.13 0.09 0.00 -0.01 0.02 21 1 -0.45 0.05 0.22 -0.33 -0.01 0.12 0.08 0.03 0.00 22 1 0.11 -0.34 -0.47 -0.02 -0.18 -0.33 0.04 0.03 0.09 23 6 -0.01 0.00 0.00 0.01 0.00 0.03 -0.04 -0.01 -0.02 24 1 -0.01 0.00 0.00 0.02 0.00 0.03 -0.03 -0.01 -0.02 25 1 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.04 -0.01 -0.03 26 6 -0.01 0.01 -0.01 0.02 0.01 0.05 -0.04 0.03 0.01 27 1 -0.01 0.01 -0.01 0.01 0.02 0.06 -0.04 0.00 -0.01 28 1 -0.01 0.01 -0.01 0.01 0.01 0.04 -0.04 0.04 0.06 29 6 -0.01 0.00 -0.01 0.04 0.01 0.06 -0.04 0.09 -0.03 30 1 0.00 0.01 -0.01 0.02 -0.01 0.08 0.03 0.15 -0.09 31 1 -0.01 0.00 -0.01 0.09 0.00 0.07 -0.13 0.15 -0.03 32 6 0.00 -0.01 0.00 0.04 0.04 0.02 0.00 -0.01 0.00 33 1 0.00 -0.01 0.00 0.02 0.05 -0.02 0.07 -0.01 0.04 34 1 -0.01 -0.02 -0.01 0.06 0.08 0.03 -0.04 -0.07 -0.02 35 1 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.01 -0.04 0.00 36 1 0.00 0.00 0.01 0.01 0.01 -0.05 0.05 -0.02 0.02 37 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.04 0.04 0.03 38 1 0.00 0.00 0.01 0.03 0.04 -0.04 0.02 -0.03 0.08 39 1 0.00 0.01 0.00 -0.02 -0.01 0.06 0.04 0.05 -0.06 40 6 0.01 0.02 0.01 -0.04 -0.09 -0.06 0.08 0.15 0.10 41 1 0.02 0.02 0.02 -0.10 -0.08 -0.13 0.22 0.14 0.20 42 1 0.00 0.03 0.01 -0.01 -0.18 -0.05 0.01 0.31 0.10 43 6 0.00 0.01 0.00 -0.02 -0.05 -0.03 0.02 0.03 0.02 44 1 -0.01 0.01 0.01 0.02 -0.04 -0.03 -0.08 0.00 0.03 45 1 0.01 0.01 0.00 -0.04 -0.03 0.00 0.08 -0.03 -0.05 46 6 0.00 0.01 0.01 -0.01 -0.03 -0.04 -0.01 -0.03 -0.01 47 1 0.00 0.01 0.01 -0.01 -0.03 -0.05 0.02 -0.02 -0.04 48 1 0.00 0.01 0.01 -0.02 -0.05 -0.04 -0.01 -0.07 -0.01 49 6 0.00 0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 50 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 0.03 51 1 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.08 -0.01 0.05 52 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 53 6 -0.01 0.00 0.00 0.05 0.01 -0.03 0.08 0.03 -0.05 54 1 -0.01 0.00 0.00 0.07 0.03 -0.04 0.14 0.06 -0.09 55 6 -0.01 0.00 0.00 0.06 0.00 -0.04 0.09 0.01 -0.05 56 6 0.00 0.01 0.00 0.01 -0.03 -0.02 0.01 -0.03 0.01 57 6 0.01 -0.01 -0.01 -0.05 0.02 0.05 -0.05 0.03 0.07 58 1 0.02 -0.01 -0.01 -0.10 0.02 0.03 -0.09 0.03 0.05 59 1 0.01 -0.01 -0.01 -0.07 0.03 0.05 -0.07 0.03 0.08 60 1 0.01 -0.01 -0.02 -0.03 0.03 0.09 -0.02 0.03 0.12 61 6 -0.02 0.00 0.01 0.11 0.00 -0.07 0.16 0.03 -0.11 62 1 -0.03 0.00 0.00 0.07 0.03 -0.07 -0.05 0.11 -0.11 63 1 -0.02 0.00 0.00 0.16 0.03 -0.11 0.32 0.11 -0.30 64 1 -0.02 0.01 0.02 0.14 -0.06 -0.05 0.26 -0.13 0.04 65 8 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.02 66 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.02 0.00 -0.02 67 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 68 8 -0.02 0.01 0.00 0.07 -0.04 0.01 -0.01 -0.02 -0.01 69 8 0.01 -0.01 0.01 -0.06 0.06 -0.03 -0.03 0.02 -0.03 70 6 0.02 -0.01 0.01 -0.07 0.05 -0.05 0.00 0.00 0.00 71 6 0.00 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.01 72 8 0.01 0.01 0.00 -0.03 0.00 0.02 0.02 -0.03 0.03 73 8 -0.01 0.01 -0.02 0.02 -0.05 0.07 -0.01 0.00 -0.01 74 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 75 1 0.00 0.00 -0.01 -0.03 0.00 0.05 0.01 0.01 -0.01 76 6 0.01 -0.01 -0.01 -0.06 0.03 0.04 0.01 0.01 0.01 77 1 0.02 -0.02 0.00 -0.08 0.06 0.00 0.01 0.02 0.01 78 1 0.02 -0.01 -0.02 -0.09 0.02 0.09 0.01 0.01 0.01 79 1 0.01 0.00 -0.01 -0.04 0.02 0.02 0.00 0.00 0.02 80 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 0.00 0.00 -0.01 81 1 -0.01 0.01 0.01 0.05 -0.03 -0.05 -0.01 0.00 0.00 82 1 -0.02 0.01 0.01 0.06 -0.04 -0.04 0.00 -0.01 -0.02 83 1 0.00 -0.01 0.02 0.00 0.02 -0.08 0.01 0.01 -0.01 84 13 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 -0.03 0.00 85 6 -0.01 0.00 -0.01 0.05 0.00 0.04 -0.03 -0.02 -0.02 86 1 -0.01 0.00 0.00 0.07 0.00 0.02 -0.04 -0.01 -0.02 87 1 -0.01 0.00 -0.01 0.04 0.01 0.05 -0.04 -0.03 -0.03 88 1 -0.01 0.00 -0.01 0.06 0.01 0.06 -0.02 -0.03 -0.03 89 6 0.02 0.00 0.04 -0.09 0.01 -0.14 0.05 0.01 0.01 90 1 0.02 0.02 0.04 -0.07 -0.04 -0.15 0.08 0.04 -0.02 91 1 0.03 -0.01 0.04 -0.11 0.05 -0.18 0.04 0.01 0.00 92 1 0.02 0.00 0.03 -0.09 0.01 -0.16 0.08 0.00 0.04 93 1 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 -0.02 94 1 0.02 -0.03 0.01 -0.09 0.12 -0.04 -0.01 -0.03 0.02 19 20 21 A A A Frequencies -- 129.8460 131.4819 131.6181 Red. masses -- 3.3798 1.7332 1.8478 Frc consts -- 0.0336 0.0177 0.0189 IR Inten -- 1.0708 0.2055 1.1735 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.00 0.02 0.00 2 7 0.03 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 3 8 0.02 -0.02 -0.05 0.01 -0.01 0.01 -0.02 0.03 0.00 4 8 0.01 0.08 0.02 0.00 0.01 -0.02 0.00 -0.03 0.02 5 6 0.00 -0.01 -0.03 0.01 -0.01 0.01 0.01 0.03 -0.01 6 6 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.03 0.00 7 6 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.03 0.00 8 1 0.03 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.01 9 6 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.04 0.00 10 6 -0.01 0.02 -0.01 0.03 -0.02 0.00 0.02 0.04 -0.01 11 1 -0.01 0.04 -0.01 0.03 -0.03 -0.01 0.02 0.04 -0.01 12 6 -0.01 0.00 -0.03 0.03 -0.02 0.00 0.02 0.03 -0.01 13 6 0.02 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.03 0.00 14 1 0.00 -0.09 -0.02 0.04 0.03 -0.01 -0.02 0.01 0.01 15 1 0.01 -0.04 -0.01 0.02 -0.05 0.00 -0.01 0.05 0.00 16 6 0.04 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 17 6 -0.02 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.02 18 1 0.06 -0.07 0.00 -0.04 0.00 0.01 0.02 0.02 0.00 19 6 0.03 0.03 0.04 -0.02 -0.03 0.00 -0.02 0.05 0.03 20 1 0.04 0.03 0.05 0.00 -0.02 0.02 0.02 0.05 0.07 21 1 0.03 0.06 0.03 -0.07 -0.03 0.02 -0.08 0.06 0.05 22 1 0.05 0.02 0.05 -0.03 -0.03 -0.04 -0.03 0.04 -0.02 23 6 0.01 0.00 -0.05 0.03 -0.02 0.00 0.01 0.03 0.00 24 1 0.07 0.00 -0.05 0.04 -0.02 0.00 0.00 0.02 0.00 25 1 0.00 0.00 -0.10 0.02 -0.01 -0.01 0.01 0.04 0.00 26 6 0.01 -0.01 0.09 0.01 -0.04 0.02 0.01 0.01 0.00 27 1 -0.05 -0.08 0.11 0.01 -0.16 -0.03 0.00 0.05 0.03 28 1 0.04 0.00 0.19 0.06 -0.03 0.14 0.00 0.00 -0.05 29 6 0.07 0.09 0.05 -0.05 0.09 -0.07 0.02 -0.05 0.04 30 1 0.15 0.16 0.00 0.04 0.15 -0.21 -0.02 -0.08 0.10 31 1 -0.02 0.17 0.08 -0.19 0.19 -0.05 0.08 -0.10 0.03 32 6 0.13 -0.03 0.03 -0.02 -0.01 -0.01 0.01 -0.01 0.02 33 1 0.23 -0.05 0.11 0.04 -0.01 0.04 -0.02 0.00 0.01 34 1 0.14 -0.13 -0.04 -0.07 -0.08 -0.02 0.03 0.02 0.02 35 1 0.05 -0.01 -0.10 0.00 0.00 0.02 0.00 0.00 0.01 36 1 -0.07 0.02 0.03 -0.04 0.00 0.00 0.02 0.00 0.01 37 6 -0.02 -0.08 -0.05 -0.02 -0.06 -0.03 0.01 0.02 0.03 38 1 -0.12 -0.16 -0.03 -0.08 -0.14 0.00 0.02 0.02 0.04 39 1 0.04 -0.11 -0.16 0.03 -0.08 -0.12 0.00 0.02 0.04 40 6 0.03 0.03 0.02 0.02 0.04 0.03 0.01 0.02 0.04 41 1 0.06 0.02 0.11 0.09 0.04 0.13 0.02 0.02 0.04 42 1 0.02 0.11 -0.03 -0.01 0.15 0.01 0.00 0.03 0.04 43 6 0.03 0.03 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 44 1 0.02 0.02 0.02 -0.05 -0.02 0.00 -0.01 0.02 0.02 45 1 0.03 0.03 0.00 0.01 -0.02 -0.04 0.01 0.00 0.03 46 6 0.03 0.06 0.07 0.00 0.01 -0.01 -0.01 -0.03 0.02 47 1 0.00 0.04 0.12 0.00 0.00 -0.01 0.00 -0.03 0.01 48 1 0.07 0.11 0.09 -0.01 0.01 -0.02 0.00 -0.04 0.01 49 6 0.03 0.04 0.05 0.00 0.01 -0.02 -0.01 -0.03 0.03 50 6 0.05 0.01 0.04 0.00 0.01 -0.03 0.00 -0.02 0.02 51 1 0.07 0.00 0.05 0.01 0.02 -0.04 -0.01 -0.02 0.02 52 6 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 53 6 -0.02 -0.01 0.02 -0.03 0.00 0.01 0.02 -0.01 0.01 54 1 -0.05 -0.03 0.02 -0.04 0.00 0.04 0.03 -0.01 0.01 55 6 -0.03 0.03 0.03 -0.02 0.00 0.01 0.02 -0.02 0.01 56 6 0.01 0.06 0.03 -0.01 0.00 -0.02 0.00 -0.03 0.02 57 6 0.05 -0.06 0.00 -0.01 0.02 -0.02 0.03 0.00 -0.01 58 1 0.09 -0.08 0.03 -0.01 0.02 -0.02 0.04 0.00 -0.01 59 1 0.05 -0.08 -0.03 0.00 0.02 -0.01 0.05 0.00 -0.01 60 1 0.04 -0.07 -0.02 -0.01 0.02 -0.02 0.02 0.00 -0.03 61 6 -0.10 0.04 0.04 -0.01 0.00 0.00 0.07 -0.01 -0.03 62 1 -0.23 0.05 0.04 0.42 -0.08 0.00 0.59 -0.07 -0.03 63 1 -0.06 0.04 -0.06 -0.24 -0.11 0.33 -0.18 -0.12 0.34 64 1 -0.06 0.03 0.15 -0.17 0.18 -0.34 -0.11 0.17 -0.45 65 8 0.02 -0.02 -0.07 -0.02 0.01 0.05 0.02 -0.01 -0.08 66 6 -0.02 -0.02 -0.04 0.01 0.01 0.02 -0.03 -0.02 -0.04 67 6 -0.01 -0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.02 -0.01 68 8 0.02 -0.07 0.02 0.03 0.00 -0.01 -0.03 -0.02 0.00 69 8 -0.05 0.03 -0.03 -0.04 0.04 -0.03 0.00 -0.02 0.00 70 6 -0.07 0.03 -0.05 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 71 6 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 72 8 -0.03 -0.01 0.01 0.01 -0.03 0.04 -0.01 0.00 -0.03 73 8 0.00 -0.04 0.04 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 74 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.02 -0.01 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.01 76 6 -0.04 0.02 0.03 -0.01 0.02 0.03 0.00 0.00 0.00 77 1 -0.05 0.05 0.01 0.01 0.04 0.02 0.01 0.00 0.00 78 1 -0.06 0.01 0.07 -0.01 0.02 0.04 0.00 0.00 -0.01 79 1 -0.04 0.01 0.03 -0.01 0.02 0.04 -0.01 0.00 0.00 80 6 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 0.02 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 82 1 0.03 -0.03 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 83 1 0.00 0.01 -0.04 0.01 0.02 -0.01 0.01 0.00 0.01 84 13 -0.01 0.00 -0.03 0.00 -0.01 0.01 -0.01 0.02 -0.02 85 6 -0.07 -0.03 -0.07 0.05 0.01 0.05 -0.08 -0.03 -0.08 86 1 -0.11 -0.02 -0.05 0.09 0.03 0.02 -0.13 -0.04 -0.04 87 1 -0.07 -0.04 -0.09 0.02 0.00 0.06 -0.06 -0.02 -0.09 88 1 -0.08 -0.05 -0.10 0.08 0.01 0.09 -0.10 -0.03 -0.13 89 6 -0.10 0.00 -0.12 0.05 0.02 -0.02 -0.03 -0.02 0.00 90 1 -0.09 -0.05 -0.12 0.08 0.05 -0.06 -0.04 -0.03 0.01 91 1 -0.11 0.03 -0.15 0.03 0.03 -0.03 -0.03 -0.02 0.00 92 1 -0.10 -0.01 -0.14 0.08 0.00 0.02 -0.04 -0.01 -0.01 93 1 -0.03 -0.02 -0.02 0.03 0.02 0.00 -0.05 -0.02 -0.02 94 1 -0.08 0.09 -0.04 -0.02 -0.01 0.01 0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 138.9864 142.7849 152.8198 Red. masses -- 2.4615 2.9213 4.2219 Frc consts -- 0.0280 0.0351 0.0581 IR Inten -- 1.8374 4.4214 0.1440 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.00 0.01 0.01 -0.01 0.03 0.03 -0.01 0.04 2 7 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.01 0.01 3 8 -0.01 0.04 0.03 0.01 0.01 0.03 0.03 0.01 0.10 4 8 0.00 -0.04 0.00 0.00 -0.01 -0.03 0.05 0.07 -0.06 5 6 0.05 0.04 0.00 0.01 0.01 0.03 -0.02 0.00 0.11 6 6 0.03 0.05 0.00 0.01 0.02 0.02 -0.03 0.02 0.06 7 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.04 -0.01 0.01 8 1 -0.05 0.05 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.04 9 6 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.04 -0.06 0.01 10 6 0.09 0.03 -0.02 0.00 -0.02 0.02 -0.06 -0.07 0.08 11 1 0.11 0.02 -0.03 0.00 -0.04 0.02 -0.06 -0.12 0.09 12 6 0.10 0.03 -0.02 0.01 -0.01 0.03 -0.05 -0.04 0.12 13 6 0.00 0.08 0.01 0.01 0.06 0.01 0.03 0.10 0.03 14 1 0.06 0.16 0.01 -0.12 -0.08 0.08 0.09 0.17 0.01 15 1 0.02 -0.01 0.00 -0.06 0.27 0.03 0.09 0.08 0.09 16 6 0.00 0.00 0.03 0.00 0.00 0.02 0.02 0.00 0.04 17 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.05 0.00 0.03 18 1 -0.10 0.10 0.03 0.19 0.03 -0.08 -0.02 0.13 -0.02 19 6 -0.08 0.03 0.02 -0.01 -0.03 -0.03 0.05 -0.12 -0.11 20 1 -0.01 0.03 0.12 -0.02 -0.03 -0.04 -0.03 -0.08 -0.25 21 1 -0.22 0.03 0.09 -0.01 -0.06 -0.02 0.18 -0.20 -0.15 22 1 -0.12 0.03 -0.12 -0.02 -0.03 -0.04 0.08 -0.13 -0.02 23 6 0.09 0.02 0.00 0.01 -0.01 0.04 -0.03 -0.03 0.11 24 1 0.09 0.01 0.00 0.02 -0.01 0.04 -0.06 0.01 0.10 25 1 0.08 0.05 0.00 0.01 0.00 0.03 -0.01 -0.07 0.12 26 6 0.05 -0.06 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0.05 -0.03 63 1 0.17 0.04 -0.17 0.02 0.00 -0.02 -0.05 0.02 -0.03 64 1 0.12 -0.20 0.41 0.01 -0.03 0.05 -0.04 0.07 -0.04 65 8 0.00 0.00 -0.04 0.04 -0.01 -0.03 0.07 -0.08 -0.08 66 6 -0.02 0.00 -0.03 0.00 -0.01 0.01 -0.02 -0.01 -0.05 67 6 -0.02 0.00 -0.02 0.05 -0.03 0.04 -0.03 0.00 -0.03 68 8 -0.01 -0.01 -0.01 -0.01 0.01 0.04 -0.01 -0.03 0.00 69 8 -0.04 0.02 -0.03 0.11 -0.09 0.07 -0.06 0.04 -0.05 70 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.02 71 6 -0.02 -0.03 -0.01 0.05 0.04 0.02 -0.03 -0.03 -0.02 72 8 -0.01 -0.04 0.00 0.06 0.05 0.01 -0.02 -0.04 0.00 73 8 -0.03 -0.02 -0.01 0.06 0.04 0.01 -0.04 -0.03 -0.02 74 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 75 1 0.02 0.00 -0.02 -0.03 0.00 0.04 0.03 -0.01 -0.04 76 6 0.00 0.03 0.03 0.02 -0.06 -0.07 0.00 0.03 0.04 77 1 0.03 0.05 0.04 -0.05 -0.11 -0.08 0.05 0.07 0.05 78 1 -0.01 0.02 0.03 0.03 -0.04 -0.07 -0.01 0.02 0.03 79 1 -0.03 0.03 0.06 0.08 -0.07 -0.13 -0.05 0.04 0.08 80 6 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 81 1 -0.02 0.01 0.03 0.04 -0.03 -0.06 -0.03 0.02 0.04 82 1 0.01 -0.01 -0.02 -0.01 0.02 0.04 0.01 -0.02 -0.04 83 1 0.04 0.04 0.01 -0.07 -0.07 -0.02 0.06 0.05 0.01 84 13 0.01 0.03 -0.01 0.01 0.00 0.01 0.05 -0.01 0.00 85 6 -0.04 -0.02 -0.03 -0.03 0.05 -0.06 -0.14 -0.03 -0.13 86 1 -0.06 -0.02 -0.02 -0.08 0.01 -0.01 -0.23 0.04 -0.09 87 1 -0.04 -0.02 -0.03 0.05 0.08 -0.10 -0.16 -0.07 -0.19 88 1 -0.04 -0.03 -0.05 -0.10 0.09 -0.12 -0.12 -0.07 -0.17 89 6 0.04 0.00 -0.01 -0.19 -0.06 -0.03 0.07 0.01 -0.02 90 1 0.07 0.04 -0.04 -0.25 -0.20 0.05 0.11 0.06 -0.08 91 1 0.03 0.00 -0.01 -0.18 -0.04 -0.04 0.04 0.01 -0.03 92 1 0.08 -0.01 0.04 -0.30 0.02 -0.15 0.12 -0.01 0.04 93 1 -0.02 0.00 -0.03 -0.05 -0.01 0.05 -0.01 0.03 0.02 94 1 -0.02 -0.05 0.00 0.03 0.15 -0.02 -0.02 -0.05 -0.01 25 26 27 A A A Frequencies -- 169.2553 172.0324 178.2025 Red. masses -- 2.2571 1.3100 3.1433 Frc consts -- 0.0381 0.0228 0.0588 IR Inten -- 0.8124 1.0070 2.1139 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 2 7 0.00 0.01 -0.03 0.01 0.00 0.02 0.00 0.00 0.01 3 8 -0.01 -0.01 0.05 -0.03 0.01 0.00 0.01 -0.02 0.00 4 8 0.00 0.02 0.01 0.00 0.00 0.01 -0.01 0.03 0.03 5 6 0.01 -0.01 0.04 -0.02 0.01 0.00 0.05 -0.02 -0.02 6 6 0.00 0.00 0.02 -0.02 0.01 0.00 0.05 -0.02 -0.02 7 6 -0.01 -0.01 0.00 -0.02 0.01 0.01 0.06 -0.02 -0.03 8 1 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.03 -0.02 -0.02 9 6 0.00 -0.03 0.00 -0.01 0.02 0.00 0.05 -0.02 -0.03 10 6 0.02 -0.04 0.01 0.01 0.02 -0.01 0.08 -0.02 -0.03 11 1 0.03 -0.06 0.01 0.02 0.02 -0.02 0.06 -0.03 -0.02 12 6 0.02 -0.02 0.03 0.00 0.01 -0.01 0.07 -0.02 -0.02 13 6 -0.02 0.04 0.03 -0.02 0.00 0.00 -0.05 -0.01 0.02 14 1 -0.22 -0.19 0.13 -0.35 -0.39 0.13 0.02 0.09 0.06 15 1 -0.14 0.36 0.04 -0.21 0.49 0.03 -0.07 -0.14 -0.06 16 6 0.00 0.01 -0.03 0.01 -0.01 0.01 0.03 0.01 0.01 17 6 -0.03 0.01 -0.05 0.02 0.00 0.02 0.05 0.02 0.03 18 1 0.27 -0.01 -0.10 0.46 -0.09 -0.15 -0.20 0.01 0.08 19 6 -0.03 -0.06 -0.04 0.01 0.03 0.01 -0.10 -0.03 0.01 20 1 -0.04 -0.06 -0.06 0.02 0.03 0.02 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58 1 0.08 0.01 -0.02 -0.03 -0.03 0.03 0.10 0.00 -0.02 59 1 0.06 0.01 -0.02 -0.03 -0.02 0.02 0.08 -0.01 -0.03 60 1 0.02 -0.01 -0.08 0.00 -0.01 0.06 0.02 -0.02 -0.09 61 6 0.00 0.03 -0.02 -0.01 0.00 0.01 0.00 0.04 -0.03 62 1 -0.01 0.07 -0.02 -0.01 -0.02 0.01 -0.02 0.10 -0.02 63 1 0.01 0.03 -0.05 -0.02 -0.01 0.03 0.03 0.04 -0.08 64 1 0.00 0.01 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.04 65 8 -0.05 -0.02 0.03 0.00 0.00 -0.01 -0.08 -0.05 0.03 66 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.05 -0.02 -0.01 67 6 -0.03 -0.02 -0.03 -0.01 0.00 -0.02 -0.05 -0.04 -0.05 68 8 -0.02 -0.03 -0.03 -0.01 0.01 -0.02 -0.04 -0.06 -0.04 69 8 -0.04 0.01 -0.04 -0.02 0.00 -0.02 -0.05 -0.02 -0.06 70 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 71 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.05 0.04 0.01 72 8 0.02 0.02 0.00 0.00 -0.01 0.01 0.08 0.04 -0.01 73 8 0.03 0.01 0.02 0.00 -0.01 0.00 0.06 0.05 0.03 74 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 75 1 -0.02 0.00 0.03 0.00 0.00 0.00 -0.04 0.02 0.06 76 6 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.05 -0.07 77 1 -0.04 -0.04 -0.04 0.00 0.02 0.01 -0.09 -0.10 -0.10 78 1 0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 -0.03 79 1 0.03 -0.03 -0.05 -0.01 0.01 0.02 0.10 -0.08 -0.15 80 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 81 1 0.03 -0.02 -0.04 0.00 0.00 0.00 0.07 -0.04 -0.10 82 1 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.05 83 1 -0.04 -0.03 -0.02 0.01 0.01 -0.01 -0.10 -0.08 -0.05 84 13 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 85 6 0.02 0.01 0.01 0.02 -0.02 0.01 -0.03 0.01 -0.02 86 1 0.04 -0.01 0.00 0.03 -0.08 0.03 -0.02 0.06 -0.05 87 1 0.03 0.03 0.03 0.06 0.02 0.04 -0.06 -0.01 -0.05 88 1 0.00 0.03 0.02 -0.01 -0.01 -0.03 -0.02 0.02 0.03 89 6 0.02 0.03 0.02 0.02 0.01 0.01 -0.02 0.02 0.02 90 1 0.08 0.06 -0.04 0.06 0.03 -0.04 0.04 0.03 -0.05 91 1 -0.05 -0.01 0.02 -0.03 -0.02 0.01 -0.10 -0.02 0.01 92 1 0.06 0.04 0.11 0.04 0.02 0.07 0.01 0.05 0.11 93 1 -0.01 -0.01 -0.01 0.02 -0.02 -0.03 -0.05 -0.01 0.01 94 1 -0.04 -0.02 0.03 -0.01 -0.02 0.01 -0.07 0.00 0.04 28 29 30 A A A Frequencies -- 185.5138 191.7424 200.3205 Red. masses -- 3.4792 3.9771 3.7845 Frc consts -- 0.0705 0.0861 0.0895 IR Inten -- 4.4791 3.4985 4.4236 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.01 0.03 0.01 0.01 -0.01 -0.08 0.00 0.06 2 7 0.05 -0.01 0.01 -0.02 -0.05 0.01 -0.01 -0.06 0.00 3 8 -0.03 0.00 0.01 0.09 0.03 -0.04 0.19 -0.02 -0.11 4 8 -0.02 0.01 0.06 0.05 0.00 -0.05 0.06 0.05 -0.10 5 6 0.00 0.00 -0.01 -0.01 0.04 0.00 0.09 -0.01 -0.06 6 6 0.01 0.00 -0.01 -0.05 0.05 0.02 0.03 -0.01 -0.04 7 6 0.03 0.00 -0.01 -0.10 0.05 0.04 0.03 0.00 -0.02 8 1 0.03 0.00 -0.01 -0.08 0.05 0.04 0.01 -0.01 -0.01 9 6 0.02 0.00 -0.01 -0.09 0.05 0.04 0.01 0.01 -0.02 10 6 0.01 0.00 -0.01 -0.11 0.05 0.04 -0.03 0.01 -0.01 11 1 0.01 0.01 -0.01 -0.09 0.06 0.04 -0.09 0.02 0.01 12 6 0.00 0.00 -0.01 -0.06 0.04 0.02 0.00 0.01 -0.03 13 6 0.00 -0.01 -0.01 0.09 0.08 -0.03 -0.11 -0.03 0.01 14 1 0.09 0.09 -0.03 0.18 0.17 -0.13 -0.23 -0.17 0.15 15 1 0.04 -0.14 -0.03 0.21 -0.01 0.06 -0.25 0.12 -0.08 16 6 -0.05 0.00 0.03 0.01 -0.02 0.01 -0.04 0.01 0.04 17 6 0.03 -0.01 0.01 -0.02 -0.03 0.01 0.03 -0.02 0.01 18 1 -0.13 0.01 0.04 0.01 0.10 -0.05 0.02 -0.07 0.02 19 6 -0.02 0.01 0.01 0.14 0.07 -0.02 0.01 0.02 0.00 20 1 -0.01 -0.01 0.04 0.11 0.14 -0.15 -0.01 0.00 0.00 21 1 -0.06 0.01 0.03 0.29 0.10 -0.11 0.02 0.03 -0.01 22 1 -0.04 0.02 -0.02 0.23 -0.03 0.15 0.00 0.03 0.03 23 6 0.00 0.01 -0.02 0.01 0.02 -0.02 -0.05 0.01 0.01 24 1 0.07 0.00 -0.01 0.06 0.04 -0.01 -0.04 -0.04 0.01 25 1 -0.01 0.04 -0.08 0.00 -0.01 -0.07 -0.05 0.05 0.02 26 6 -0.04 -0.06 0.07 0.01 -0.01 -0.02 -0.06 0.00 0.13 27 1 -0.07 -0.08 0.09 0.01 -0.02 -0.03 -0.10 -0.02 0.14 28 1 0.00 -0.07 0.07 0.02 -0.01 -0.01 -0.05 0.00 0.16 29 6 -0.05 -0.07 0.07 0.00 -0.01 -0.02 -0.04 0.03 0.12 30 1 -0.13 -0.15 0.09 0.05 0.04 -0.04 -0.11 -0.03 0.13 31 1 0.06 -0.10 0.09 -0.06 0.00 -0.04 0.05 0.03 0.16 32 6 -0.10 0.07 0.00 0.03 -0.08 0.02 -0.07 0.14 0.03 33 1 -0.20 0.10 -0.13 0.07 -0.10 0.11 -0.13 0.18 -0.13 34 1 -0.08 0.21 0.09 0.02 -0.16 -0.03 -0.06 0.28 0.12 35 1 -0.06 -0.04 0.09 0.01 -0.01 -0.01 -0.06 -0.04 0.08 36 1 0.02 -0.01 0.02 -0.03 -0.01 -0.02 0.07 -0.03 -0.02 37 6 0.03 -0.03 -0.01 -0.02 -0.06 0.01 0.03 0.01 0.05 38 1 0.00 -0.05 -0.01 -0.05 -0.09 0.03 0.06 0.01 0.06 39 1 0.05 -0.04 -0.04 -0.01 -0.07 -0.02 0.02 0.01 0.06 40 6 0.05 0.01 0.01 -0.02 -0.02 0.04 0.01 0.00 0.05 41 1 0.09 0.00 0.05 0.03 -0.02 0.07 0.09 0.01 0.06 42 1 0.03 0.06 0.01 -0.04 0.03 0.04 -0.04 0.06 0.09 43 6 0.03 -0.03 -0.01 -0.04 -0.05 0.00 -0.03 -0.07 -0.01 44 1 0.00 -0.06 0.00 -0.07 -0.07 0.01 -0.10 -0.10 0.00 45 1 0.04 -0.03 -0.06 -0.02 -0.06 -0.03 0.00 -0.09 -0.08 46 6 0.05 0.04 -0.03 -0.01 -0.04 0.01 -0.01 -0.04 -0.05 47 1 0.03 0.04 -0.02 -0.03 -0.04 0.01 -0.01 -0.02 -0.10 48 1 0.01 0.07 -0.03 -0.02 -0.03 0.01 -0.04 -0.10 -0.06 49 6 0.11 0.06 -0.08 0.01 -0.03 0.01 0.00 -0.02 -0.01 50 6 0.15 0.05 -0.12 -0.01 -0.03 0.02 -0.03 -0.01 0.01 51 1 0.17 0.05 -0.12 -0.04 -0.03 0.04 -0.02 0.00 0.00 52 6 0.08 0.02 -0.06 0.02 -0.01 0.01 -0.03 -0.01 0.02 53 6 0.05 0.02 -0.05 0.03 -0.01 0.00 -0.05 -0.02 0.05 54 1 0.00 0.00 -0.02 0.04 0.00 0.00 -0.06 -0.02 0.07 55 6 0.04 0.04 -0.04 0.04 -0.02 0.00 -0.01 -0.02 0.01 56 6 0.04 0.04 -0.03 0.04 -0.03 -0.02 0.02 -0.01 -0.03 57 6 -0.07 -0.08 0.13 0.02 0.00 0.00 0.03 0.03 -0.05 58 1 -0.19 -0.14 0.16 0.02 0.01 0.00 0.07 0.05 -0.07 59 1 -0.20 -0.13 0.07 0.03 0.01 0.01 0.08 0.05 -0.03 60 1 0.02 -0.05 0.32 0.02 0.00 0.00 -0.01 0.02 -0.13 61 6 -0.05 0.02 0.04 0.05 -0.06 0.05 0.03 -0.03 0.00 62 1 0.01 -0.06 0.03 0.04 -0.11 0.05 -0.02 0.00 0.00 63 1 -0.13 -0.03 0.12 0.06 -0.03 0.08 0.09 0.01 -0.05 64 1 -0.10 0.13 0.02 0.05 -0.05 0.08 0.07 -0.09 0.03 65 8 -0.05 -0.02 0.02 -0.11 -0.02 0.06 0.01 -0.02 0.00 66 6 -0.04 -0.01 0.00 -0.05 -0.02 0.00 0.02 -0.01 -0.01 67 6 -0.04 -0.03 -0.03 -0.06 -0.05 -0.06 0.00 0.00 -0.01 68 8 -0.03 -0.04 -0.02 -0.04 -0.06 -0.06 0.01 0.00 -0.01 69 8 -0.03 -0.01 -0.03 -0.07 -0.02 -0.07 -0.01 0.02 -0.02 70 6 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.01 -0.01 71 6 0.03 0.03 0.01 0.04 0.04 0.02 -0.01 0.00 0.01 72 8 0.05 0.02 -0.01 0.08 0.03 0.00 -0.02 0.00 0.02 73 8 0.04 0.03 0.02 0.05 0.05 0.05 -0.01 -0.01 0.01 74 6 0.01 0.01 0.01 -0.01 0.02 0.03 -0.01 0.00 0.01 75 1 -0.02 0.02 0.03 -0.05 0.03 0.08 -0.01 -0.01 0.00 76 6 0.01 -0.03 -0.04 -0.01 -0.04 -0.05 -0.02 0.01 0.02 77 1 -0.06 -0.07 -0.07 -0.13 -0.09 -0.10 0.00 0.03 0.02 78 1 0.03 0.00 -0.02 0.01 0.00 0.01 -0.03 0.00 0.02 79 1 0.07 -0.05 -0.09 0.10 -0.08 -0.14 -0.04 0.02 0.03 80 6 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 -0.01 0.00 0.01 81 1 0.05 -0.02 -0.06 0.07 -0.04 -0.09 -0.02 0.00 0.02 82 1 -0.01 0.03 0.04 -0.03 0.05 0.08 -0.01 -0.01 0.00 83 1 -0.07 -0.05 -0.03 -0.14 -0.10 -0.03 0.01 0.01 0.01 84 13 -0.04 0.00 0.03 0.04 0.04 -0.04 0.05 0.02 -0.02 85 6 -0.03 0.00 -0.01 0.02 0.03 0.03 0.02 -0.01 -0.01 86 1 -0.03 0.04 -0.03 0.08 0.05 -0.02 0.02 0.00 -0.01 87 1 -0.05 -0.01 -0.03 0.02 0.03 0.03 0.02 -0.01 -0.01 88 1 -0.02 0.01 0.01 0.03 0.06 0.10 0.02 0.00 0.00 89 6 -0.01 0.01 0.01 -0.01 0.02 0.04 0.02 0.02 -0.03 90 1 0.02 0.02 -0.01 0.01 0.06 0.01 0.14 0.02 -0.16 91 1 -0.03 -0.01 0.01 -0.02 0.00 0.05 -0.12 -0.02 -0.06 92 1 0.01 0.02 0.05 0.02 0.02 0.08 0.08 0.05 0.12 93 1 -0.04 -0.01 0.01 -0.05 -0.02 -0.01 0.02 -0.01 -0.01 94 1 -0.04 -0.01 0.03 -0.09 -0.02 0.05 -0.01 0.02 0.00 31 32 33 A A A Frequencies -- 214.7953 226.3308 228.1661 Red. masses -- 2.7948 3.4309 3.7733 Frc consts -- 0.0760 0.1035 0.1157 IR Inten -- 4.6898 0.4774 6.3929 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 2 7 -0.03 0.00 0.01 0.05 -0.02 -0.01 0.01 -0.04 -0.01 3 8 0.02 0.01 0.02 -0.09 0.03 0.03 -0.01 0.02 0.01 4 8 0.02 -0.01 -0.04 0.00 0.00 0.01 0.00 0.02 0.01 5 6 0.03 0.01 0.01 -0.04 0.02 0.01 0.00 0.02 0.00 6 6 0.08 0.01 -0.01 0.02 0.02 -0.01 0.02 0.03 -0.01 7 6 0.17 0.00 -0.06 0.09 0.02 -0.03 0.05 0.02 -0.02 8 1 0.24 0.00 -0.09 0.16 0.02 -0.06 0.09 0.02 -0.03 9 6 0.06 0.00 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 10 6 -0.07 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 0.02 11 1 -0.18 0.00 0.09 -0.13 0.04 0.05 -0.09 0.03 0.03 12 6 -0.04 0.00 0.04 -0.06 0.01 0.02 -0.03 0.02 0.01 13 6 -0.12 0.04 0.06 -0.04 0.05 0.01 -0.04 0.06 0.01 14 1 -0.12 0.08 0.21 0.02 0.13 0.05 -0.07 0.03 0.08 15 1 -0.23 0.02 -0.07 -0.04 -0.03 -0.03 -0.09 0.12 -0.02 16 6 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 -0.03 0.00 17 6 -0.06 0.00 0.00 0.05 -0.05 0.00 0.01 -0.03 0.00 18 1 -0.21 0.06 0.09 -0.15 0.07 0.03 -0.01 0.05 -0.02 19 6 -0.05 -0.01 0.01 0.01 0.06 0.05 0.01 0.05 0.03 20 1 -0.06 -0.05 0.06 0.02 0.04 0.11 0.02 0.04 0.06 21 1 -0.11 -0.03 0.05 -0.02 0.11 0.05 0.00 0.08 0.03 22 1 -0.10 0.05 -0.05 0.00 0.06 0.06 0.01 0.05 0.04 23 6 -0.07 0.00 0.04 -0.04 -0.01 0.02 -0.02 0.00 0.01 24 1 -0.12 0.02 0.04 -0.06 0.00 0.02 -0.03 0.00 0.01 25 1 -0.05 -0.02 0.09 -0.03 -0.04 0.03 -0.02 -0.01 0.02 26 6 -0.03 0.07 -0.05 -0.01 -0.03 -0.02 -0.02 -0.01 -0.02 27 1 -0.01 0.14 -0.03 -0.01 -0.05 -0.02 -0.01 0.00 -0.02 28 1 -0.09 0.07 -0.11 0.00 -0.03 -0.02 -0.02 -0.01 -0.04 29 6 0.02 0.01 0.00 -0.01 -0.04 -0.02 -0.01 -0.03 -0.01 30 1 0.07 0.06 0.05 -0.01 -0.04 -0.01 0.03 0.01 -0.02 31 1 -0.01 -0.02 -0.03 -0.01 -0.05 -0.02 -0.05 -0.02 -0.03 32 6 0.07 -0.09 0.02 -0.01 -0.04 -0.01 0.02 -0.09 0.02 33 1 0.13 -0.12 0.14 -0.01 -0.04 -0.01 0.06 -0.12 0.11 34 1 0.08 -0.20 -0.06 -0.02 -0.04 0.00 0.02 -0.18 -0.04 35 1 0.01 0.02 -0.08 0.01 -0.07 0.02 0.00 -0.04 -0.01 36 1 -0.08 0.01 0.00 0.01 -0.03 0.01 0.01 -0.03 -0.01 37 6 -0.06 -0.01 -0.03 0.03 -0.13 -0.02 0.01 -0.04 -0.02 38 1 -0.08 -0.03 -0.02 -0.04 -0.20 0.00 0.00 -0.05 -0.01 39 1 -0.06 0.00 -0.07 0.09 -0.16 -0.08 0.02 -0.04 -0.03 40 6 -0.02 0.03 -0.01 0.02 -0.06 0.02 0.02 -0.02 0.00 41 1 0.00 0.02 0.02 0.02 -0.06 0.09 0.09 -0.02 0.02 42 1 -0.01 0.06 -0.03 0.02 -0.02 0.00 -0.01 0.03 0.01 43 6 -0.01 0.02 0.01 0.03 -0.02 0.01 -0.01 -0.08 -0.04 44 1 0.00 0.02 0.01 0.03 0.00 0.00 -0.05 -0.13 -0.02 45 1 0.00 0.01 0.03 0.01 0.00 0.02 0.01 -0.09 -0.12 46 6 -0.02 0.00 0.04 0.05 0.01 -0.06 0.01 -0.01 -0.03 47 1 -0.03 -0.02 0.10 0.05 0.03 -0.10 0.00 0.01 -0.06 48 1 -0.01 0.07 0.05 0.01 -0.03 -0.07 0.00 -0.03 -0.04 49 6 0.01 -0.01 -0.02 0.04 0.03 -0.03 0.02 0.01 -0.01 50 6 0.01 -0.01 -0.02 0.06 0.03 -0.05 0.04 0.02 -0.02 51 1 -0.03 -0.02 0.01 0.14 0.06 -0.14 0.07 0.03 -0.06 52 6 0.04 0.00 -0.05 -0.03 0.00 0.05 0.00 0.00 0.02 53 6 0.07 0.01 -0.07 -0.11 -0.03 0.13 -0.04 -0.01 0.05 54 1 0.07 0.02 -0.07 -0.15 -0.05 0.17 -0.06 -0.02 0.07 55 6 0.04 -0.01 -0.04 -0.05 0.00 0.06 -0.02 0.00 0.02 56 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.01 0.01 57 6 -0.04 -0.02 0.04 0.03 0.03 -0.03 0.02 0.00 0.00 58 1 -0.10 -0.04 0.04 0.08 0.05 -0.04 0.04 0.00 0.00 59 1 -0.09 -0.03 0.03 0.09 0.05 -0.02 0.03 0.00 -0.01 60 1 0.01 -0.01 0.13 -0.01 0.03 -0.11 0.01 0.00 -0.03 61 6 0.00 -0.06 0.07 0.04 0.08 -0.14 0.02 0.03 -0.05 62 1 0.02 -0.17 0.06 0.00 0.28 -0.12 0.00 0.11 -0.04 63 1 -0.05 -0.06 0.17 0.13 0.10 -0.29 0.05 0.04 -0.11 64 1 -0.03 0.02 0.10 0.09 -0.07 -0.18 0.04 -0.02 -0.07 65 8 0.01 0.00 -0.01 0.04 0.01 -0.04 -0.08 0.01 0.08 66 6 0.01 0.00 0.00 0.03 0.00 -0.03 -0.07 0.02 0.06 67 6 0.01 0.00 -0.01 0.02 -0.01 -0.03 -0.04 0.03 0.09 68 8 0.01 0.01 -0.03 0.02 0.02 -0.08 -0.05 -0.03 0.16 69 8 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.07 0.07 70 6 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.01 0.00 71 6 0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.01 -0.04 72 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.05 73 8 0.00 0.00 0.02 0.00 0.01 0.05 0.00 0.00 -0.10 74 6 -0.01 0.00 0.01 -0.03 0.01 0.04 0.06 0.00 -0.08 75 1 -0.02 0.00 0.02 -0.05 0.01 0.05 0.09 -0.01 -0.11 76 6 -0.02 0.00 0.01 -0.06 0.01 0.03 0.13 -0.03 -0.07 77 1 -0.03 0.01 0.00 -0.11 0.03 -0.02 0.23 -0.08 0.02 78 1 -0.03 0.00 0.02 -0.08 0.02 0.09 0.17 -0.05 -0.20 79 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.05 0.01 -0.01 80 6 -0.02 0.00 0.02 -0.04 -0.01 0.04 0.08 0.02 -0.07 81 1 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.05 0.04 -0.04 82 1 -0.03 0.01 0.02 -0.06 0.02 0.06 0.11 -0.02 -0.10 83 1 -0.02 -0.01 0.02 -0.07 -0.04 0.04 0.12 0.06 -0.07 84 13 0.03 0.00 -0.02 0.00 0.00 -0.01 0.00 0.02 0.01 85 6 0.02 0.01 -0.01 0.07 0.03 -0.03 -0.12 -0.05 0.09 86 1 0.03 0.00 -0.01 0.08 -0.03 -0.02 -0.15 -0.03 0.11 87 1 0.04 0.02 0.00 0.14 0.08 -0.02 -0.18 -0.08 0.11 88 1 0.01 0.03 0.00 0.01 0.08 -0.05 -0.07 -0.13 0.06 89 6 0.01 -0.01 0.01 -0.02 -0.01 0.06 0.04 -0.02 -0.11 90 1 0.14 0.00 -0.14 0.01 0.01 0.03 0.18 -0.08 -0.26 91 1 -0.18 -0.08 -0.01 -0.05 -0.06 0.08 -0.14 -0.01 -0.19 92 1 0.06 0.07 0.20 -0.01 0.03 0.11 0.10 0.00 0.03 93 1 0.01 0.00 0.00 0.02 -0.01 -0.03 -0.05 0.02 0.05 94 1 -0.01 -0.02 0.02 -0.01 -0.03 0.02 0.03 0.04 -0.01 34 35 36 A A A Frequencies -- 231.8114 234.8372 239.4216 Red. masses -- 1.0284 1.7602 2.9716 Frc consts -- 0.0326 0.0572 0.1004 IR Inten -- 0.0271 1.2317 0.4119 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 2 7 0.00 0.00 0.00 0.01 0.02 0.01 0.06 0.05 0.03 3 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 4 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.08 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 7 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.04 -0.01 0.00 8 1 0.00 0.00 0.00 -0.06 -0.01 0.03 0.06 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.01 10 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.03 11 1 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.06 -0.01 0.04 12 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.02 13 6 0.00 0.00 0.00 0.04 0.01 -0.01 -0.02 -0.03 0.02 14 1 0.00 0.00 0.00 0.06 0.03 -0.03 -0.03 -0.04 0.04 15 1 0.00 0.00 0.00 0.08 -0.01 0.03 -0.04 -0.03 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.02 18 1 0.00 0.00 0.00 0.03 0.01 -0.02 -0.01 -0.03 0.05 19 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.04 -0.02 20 1 0.00 0.00 0.00 0.01 0.00 -0.03 -0.02 -0.03 -0.04 21 1 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 -0.08 -0.01 22 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 -0.03 -0.03 23 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 24 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.05 0.01 0.00 25 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.06 26 6 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.04 0.05 27 1 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.04 -0.08 0.06 28 1 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 -0.04 0.08 29 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.01 31 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 0.05 32 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 33 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 0.00 34 1 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.03 35 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 37 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.02 -0.04 38 1 0.00 0.00 0.00 0.01 0.03 -0.02 -0.02 -0.02 -0.06 39 1 0.00 0.00 0.00 0.00 0.02 0.00 0.04 -0.04 -0.06 40 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.06 -0.02 -0.05 41 1 0.00 0.00 0.00 -0.04 0.00 -0.05 -0.10 -0.03 -0.08 42 1 0.00 0.00 0.00 0.05 -0.05 -0.04 0.17 -0.15 -0.12 43 6 0.00 0.00 0.00 0.04 0.05 0.02 0.15 0.13 0.10 44 1 0.00 0.00 0.00 0.09 0.08 0.01 0.31 0.26 0.05 45 1 0.00 0.00 0.00 0.03 0.05 0.09 0.10 0.16 0.32 46 6 0.00 0.00 0.00 0.01 0.00 0.01 0.05 0.01 0.05 47 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.09 -0.04 0.13 48 1 0.00 0.00 0.00 0.01 0.02 0.01 0.07 0.10 0.06 49 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 50 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 -0.02 51 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.07 -0.02 -0.02 52 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 53 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.01 54 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.02 55 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 56 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.06 57 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.04 0.14 -0.02 58 1 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.08 0.20 -0.11 59 1 0.00 0.00 0.00 0.00 0.05 0.02 0.03 0.21 0.07 60 1 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.06 0.15 -0.06 61 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.05 0.01 62 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.08 0.01 63 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.09 -0.01 0.02 64 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.07 -0.10 0.03 65 8 0.00 0.00 0.00 0.01 0.02 -0.01 -0.04 0.05 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 67 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 69 8 0.00 0.00 0.00 0.02 -0.02 0.02 -0.05 0.01 -0.02 70 6 0.00 0.00 0.00 0.03 -0.04 0.02 -0.03 0.00 -0.02 71 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.02 72 8 0.00 0.00 0.01 0.00 0.03 -0.06 0.03 -0.02 0.00 73 8 0.00 0.00 0.00 0.00 0.04 0.03 0.01 0.00 -0.01 74 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.03 -0.01 -0.01 75 1 0.00 0.00 0.00 -0.05 0.04 0.04 0.03 -0.01 -0.01 76 6 0.00 0.02 0.02 -0.03 0.01 -0.01 0.04 -0.02 -0.02 77 1 0.35 -0.01 0.25 -0.07 -0.01 -0.02 0.01 -0.04 -0.03 78 1 -0.03 -0.18 -0.31 -0.03 0.02 0.00 0.06 0.00 -0.01 79 1 -0.30 0.26 0.17 0.00 0.01 -0.04 0.07 -0.04 -0.04 80 6 0.00 -0.01 -0.02 -0.08 0.02 0.06 0.05 -0.01 -0.04 81 1 0.26 0.01 -0.33 -0.03 0.02 0.01 0.07 -0.01 -0.07 82 1 0.03 0.19 0.30 -0.12 0.10 0.14 0.07 -0.01 -0.02 83 1 -0.32 -0.28 -0.07 -0.14 -0.09 0.09 0.01 0.00 -0.07 84 13 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.02 -0.04 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.03 86 1 0.01 0.00 0.00 -0.03 -0.11 0.07 -0.06 -0.06 0.05 87 1 0.00 0.00 0.00 0.10 0.07 0.03 -0.06 -0.02 0.07 88 1 0.00 0.00 0.00 -0.08 0.03 -0.09 -0.04 -0.06 0.00 89 6 0.00 0.00 0.01 0.07 -0.07 -0.11 -0.03 0.02 0.05 90 1 -0.02 0.01 0.02 0.39 -0.13 -0.47 -0.14 0.06 0.16 91 1 0.01 0.00 0.01 -0.35 -0.12 -0.25 0.10 0.03 0.10 92 1 -0.01 0.00 -0.01 0.21 0.02 0.27 -0.08 0.00 -0.07 93 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.04 0.00 -0.02 94 1 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.01 37 38 39 A A A Frequencies -- 241.3568 244.2626 249.9972 Red. masses -- 2.7619 1.2758 2.9956 Frc consts -- 0.0948 0.0449 0.1103 IR Inten -- 1.4164 3.0646 3.6483 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.02 -0.01 0.00 0.00 -0.01 0.05 -0.01 0.02 2 7 -0.01 0.05 -0.02 -0.01 0.00 -0.01 0.03 -0.05 0.00 3 8 -0.03 0.00 -0.01 0.03 -0.01 -0.01 -0.08 0.02 0.02 4 8 0.01 -0.03 0.02 -0.01 0.00 0.03 0.01 0.03 -0.03 5 6 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 6 6 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 7 6 0.05 -0.01 -0.02 0.00 -0.01 0.01 0.07 0.00 -0.04 8 1 0.10 -0.01 -0.04 0.00 -0.01 0.01 0.14 -0.01 -0.06 9 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 10 6 -0.08 0.00 0.02 -0.01 -0.01 0.02 -0.07 0.02 0.00 11 1 -0.12 0.01 0.03 -0.03 -0.01 0.02 -0.10 0.03 0.01 12 6 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.05 0.00 -0.01 13 6 -0.02 -0.06 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 14 1 -0.05 -0.08 0.01 0.03 0.04 0.01 0.01 0.04 -0.02 15 1 -0.06 -0.06 -0.04 0.00 -0.06 0.00 -0.02 -0.06 -0.04 16 6 0.06 0.03 -0.02 0.01 0.00 -0.01 0.04 -0.02 0.03 17 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.07 -0.03 0.00 18 1 -0.01 -0.07 0.04 -0.07 0.00 0.04 -0.08 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.01 0.06 0.05 20 1 0.00 0.01 -0.03 0.00 -0.02 -0.03 0.04 0.04 0.11 21 1 0.02 0.00 -0.02 0.02 -0.05 -0.01 -0.01 0.14 0.04 22 1 0.02 -0.02 0.00 0.01 -0.03 -0.01 0.02 0.05 0.07 23 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 -0.03 24 1 0.00 0.00 0.00 0.00 0.01 0.00 0.12 -0.02 -0.02 25 1 0.03 -0.06 0.01 0.00 -0.01 0.00 0.04 -0.06 -0.10 26 6 0.07 0.03 -0.04 0.00 0.00 -0.01 0.05 -0.04 0.01 27 1 0.08 0.01 -0.06 0.00 -0.01 -0.01 0.05 -0.09 -0.01 28 1 0.06 0.03 -0.04 0.00 0.00 0.00 0.07 -0.04 0.04 29 6 0.04 0.03 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.02 30 1 -0.05 -0.06 -0.04 0.00 0.00 -0.01 -0.02 -0.05 -0.05 31 1 0.13 0.01 -0.04 0.01 0.01 -0.01 0.02 0.00 -0.01 32 6 -0.02 0.17 -0.08 0.00 0.02 -0.02 -0.03 0.05 -0.01 33 1 -0.12 0.23 -0.28 0.00 0.02 -0.04 -0.08 0.07 -0.10 34 1 -0.05 0.36 0.07 0.00 0.03 0.00 -0.05 0.13 0.06 35 1 0.05 0.04 0.03 0.00 0.00 -0.01 0.03 -0.03 0.08 36 1 -0.05 0.04 -0.02 0.00 0.00 -0.01 0.08 -0.03 -0.01 37 6 -0.04 -0.12 0.03 0.00 -0.01 0.01 0.07 -0.03 0.02 38 1 -0.09 -0.21 0.07 0.00 -0.01 0.01 0.07 -0.02 0.01 39 1 0.03 -0.16 -0.03 0.00 -0.01 0.01 0.07 -0.03 0.03 40 6 -0.10 -0.03 0.08 -0.02 0.00 0.01 0.06 -0.04 0.01 41 1 -0.17 -0.04 0.15 -0.04 -0.01 0.01 0.10 -0.04 0.01 42 1 -0.07 -0.04 0.06 -0.02 -0.02 0.01 0.02 -0.02 0.04 43 6 -0.06 0.10 0.06 -0.02 0.02 0.00 0.03 -0.08 -0.03 44 1 -0.03 0.19 0.03 -0.01 0.04 0.00 -0.01 -0.13 -0.01 45 1 -0.10 0.13 0.15 -0.02 0.02 0.02 0.04 -0.09 -0.10 46 6 0.00 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.03 47 1 0.02 0.02 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.03 48 1 0.01 0.02 0.00 -0.01 -0.02 -0.02 0.05 -0.03 0.03 49 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.04 -0.01 0.06 50 6 0.00 -0.01 0.02 0.02 0.01 -0.01 -0.13 -0.04 0.14 51 1 0.00 -0.02 0.03 0.03 0.01 -0.01 -0.22 -0.07 0.23 52 6 0.01 -0.02 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 53 6 0.02 -0.01 0.01 0.00 0.00 0.01 0.07 0.05 -0.10 54 1 0.02 0.00 0.00 0.00 0.00 0.01 0.14 0.07 -0.19 55 6 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.04 -0.05 56 6 0.01 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.02 57 6 0.03 -0.07 0.00 0.01 -0.04 0.01 -0.02 0.09 -0.01 58 1 0.08 -0.10 0.04 0.03 -0.06 0.03 -0.04 0.13 -0.06 59 1 0.02 -0.10 -0.05 -0.01 -0.06 -0.02 0.03 0.13 0.05 60 1 0.03 -0.09 -0.02 0.02 -0.04 0.02 -0.03 0.09 -0.04 61 6 0.05 -0.02 0.02 0.03 0.00 0.01 -0.14 0.03 0.02 62 1 0.06 -0.03 0.02 0.03 0.00 0.01 -0.12 -0.05 0.01 63 1 0.06 0.00 0.04 0.04 0.01 0.01 -0.25 -0.06 0.08 64 1 0.05 -0.04 0.02 0.03 -0.02 0.00 -0.20 0.20 0.04 65 8 -0.02 0.01 0.02 -0.03 0.03 -0.01 0.01 -0.01 0.01 66 6 -0.02 0.01 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.01 67 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 68 8 0.00 -0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 0.00 69 8 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 70 6 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 71 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 72 8 0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 -0.01 73 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 74 6 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 75 1 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 76 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.03 -0.03 0.05 0.01 0.03 0.00 0.00 0.00 78 1 0.03 0.01 -0.01 0.01 -0.02 -0.03 0.00 0.00 -0.01 79 1 0.05 -0.03 -0.04 -0.03 0.02 0.03 0.00 0.00 0.00 80 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 81 1 0.02 0.01 -0.03 -0.02 0.00 0.02 0.00 0.00 0.00 82 1 0.00 0.03 0.03 0.03 -0.04 -0.06 0.00 0.00 0.00 83 1 -0.03 -0.03 0.00 0.06 0.04 -0.02 0.00 0.00 0.00 84 13 0.01 -0.01 -0.02 -0.02 0.02 -0.01 0.01 -0.01 0.01 85 6 -0.03 -0.02 0.03 0.03 0.03 0.00 0.01 0.02 -0.01 86 1 -0.01 0.12 -0.04 -0.04 -0.45 0.25 -0.03 -0.17 0.10 87 1 -0.18 -0.12 0.01 0.46 0.34 0.14 0.19 0.14 0.03 88 1 0.09 -0.09 0.14 -0.32 0.21 -0.37 -0.14 0.09 -0.16 89 6 0.01 -0.03 -0.03 0.00 0.02 0.00 0.01 0.00 -0.01 90 1 0.09 -0.04 -0.12 -0.03 0.03 0.03 0.05 -0.01 -0.06 91 1 -0.10 -0.04 -0.06 0.05 0.04 0.00 -0.05 -0.02 -0.03 92 1 0.04 0.00 0.07 -0.01 0.00 -0.04 0.02 0.01 0.04 93 1 -0.01 0.01 0.01 -0.04 -0.03 -0.02 0.00 -0.01 0.02 94 1 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 261.9205 267.7017 273.3241 Red. masses -- 2.1432 1.6317 3.1746 Frc consts -- 0.0866 0.0689 0.1397 IR Inten -- 5.3317 2.3267 8.1737 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.01 0.01 0.00 0.00 0.04 0.01 0.01 2 7 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.01 3 8 0.07 -0.01 -0.02 0.03 0.02 0.00 0.12 -0.04 -0.08 4 8 -0.05 -0.02 0.08 -0.02 0.00 0.04 -0.03 -0.09 0.10 5 6 0.05 0.00 0.00 0.02 0.01 0.00 0.08 -0.01 -0.04 6 6 0.04 0.01 0.01 0.02 0.01 0.00 0.02 -0.01 -0.02 7 6 0.04 0.00 0.00 0.04 0.01 0.00 -0.04 -0.01 -0.01 8 1 0.07 0.00 -0.02 0.08 0.01 -0.01 -0.08 -0.01 0.01 9 6 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.03 0.00 -0.01 10 6 -0.09 0.00 0.06 -0.06 0.01 0.05 -0.02 0.00 -0.01 11 1 -0.15 0.00 0.09 -0.11 0.01 0.06 -0.04 -0.01 0.00 12 6 0.00 0.00 0.02 0.00 0.00 0.02 0.02 0.00 -0.02 13 6 -0.01 0.04 0.03 -0.03 -0.05 0.03 -0.01 0.06 -0.01 14 1 0.00 0.08 0.09 -0.08 -0.10 0.05 0.00 0.09 0.05 15 1 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.03 0.09 -0.02 16 6 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.02 0.00 17 6 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.00 18 1 -0.06 0.06 0.02 0.00 -0.07 0.08 -0.04 0.08 -0.06 19 6 0.02 -0.03 -0.03 0.00 -0.04 -0.04 0.04 0.04 0.03 20 1 0.01 0.01 -0.10 -0.02 -0.01 -0.11 0.04 0.04 0.03 21 1 0.08 -0.06 -0.05 0.03 -0.10 -0.04 0.07 0.10 -0.01 22 1 0.05 -0.06 0.00 0.00 -0.05 -0.05 0.07 0.00 0.09 23 6 0.06 0.00 -0.05 0.04 0.01 -0.03 -0.01 -0.01 0.05 24 1 0.17 0.04 -0.03 0.12 0.02 -0.02 -0.11 -0.03 0.03 25 1 0.04 0.00 -0.15 0.03 0.00 -0.10 0.01 -0.01 0.14 26 6 0.02 -0.08 0.03 0.02 -0.05 0.01 0.02 0.04 -0.04 27 1 -0.01 -0.16 0.02 0.00 -0.09 0.01 0.05 0.08 -0.04 28 1 0.09 -0.08 0.09 0.06 -0.05 0.04 -0.01 0.04 -0.08 29 6 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 0.02 0.01 -0.02 30 1 0.01 -0.02 -0.07 0.01 -0.01 -0.04 0.01 0.00 0.01 31 1 -0.03 0.02 0.01 -0.04 0.00 0.00 0.04 -0.02 -0.03 32 6 -0.01 -0.02 -0.02 0.00 -0.03 0.00 0.01 0.03 -0.01 33 1 -0.01 -0.03 -0.01 0.00 -0.05 0.05 0.00 0.03 -0.03 34 1 0.00 -0.03 -0.03 0.00 -0.06 -0.02 0.01 0.05 0.01 35 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.03 0.04 0.00 36 1 0.05 -0.01 -0.01 0.03 0.00 -0.02 -0.05 0.03 0.01 37 6 0.03 0.04 0.01 0.01 0.03 0.00 -0.03 -0.02 -0.01 38 1 0.06 0.07 0.00 0.03 0.06 -0.01 -0.07 -0.05 -0.01 39 1 0.01 0.04 0.05 0.00 0.04 0.03 -0.01 -0.03 -0.05 40 6 0.01 0.00 -0.02 0.00 0.01 -0.02 -0.01 0.01 0.01 41 1 -0.04 0.01 -0.06 0.02 0.01 -0.04 -0.03 0.00 0.03 42 1 0.02 -0.05 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.02 43 6 0.02 0.03 -0.01 -0.01 -0.02 -0.03 0.01 0.04 0.03 44 1 0.04 0.06 -0.02 -0.03 -0.03 -0.02 0.04 0.06 0.02 45 1 0.01 0.03 0.03 0.00 -0.03 -0.05 0.00 0.04 0.08 46 6 0.00 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 -0.01 0.02 47 1 0.02 0.01 -0.10 0.00 0.01 -0.09 0.01 -0.03 0.04 48 1 -0.01 -0.09 -0.05 -0.03 -0.08 -0.05 0.00 0.00 0.03 49 6 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.01 50 6 -0.02 0.00 0.02 0.00 0.01 0.01 0.04 -0.03 -0.06 51 1 -0.02 0.00 0.02 0.00 0.01 0.01 0.07 -0.02 -0.08 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 53 6 0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.05 -0.02 54 1 0.04 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.05 -0.02 55 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.02 56 6 -0.03 -0.01 0.04 -0.01 0.00 0.02 -0.02 -0.04 0.07 57 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.06 0.13 0.03 58 1 0.00 -0.02 0.01 0.02 -0.03 0.02 -0.22 0.17 -0.06 59 1 -0.01 -0.02 -0.01 0.00 -0.04 -0.02 -0.04 0.20 0.14 60 1 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.03 0.18 0.12 61 6 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.15 0.05 -0.11 62 1 0.00 0.02 -0.01 0.00 0.01 0.00 -0.15 0.18 -0.10 63 1 -0.05 -0.01 0.00 -0.02 0.00 0.00 -0.23 -0.07 -0.21 64 1 -0.04 0.04 -0.03 -0.01 0.02 -0.01 -0.19 0.13 -0.16 65 8 -0.03 0.03 -0.03 0.01 0.04 -0.02 0.03 -0.04 0.02 66 6 -0.01 0.00 -0.04 0.00 0.02 -0.01 0.02 -0.01 0.02 67 6 0.01 -0.01 -0.02 0.01 0.03 0.01 0.00 0.00 0.00 68 8 0.00 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 69 8 0.04 -0.01 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 70 6 0.02 0.03 0.01 0.00 -0.02 -0.01 -0.03 0.01 -0.02 71 6 0.00 0.02 0.02 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 72 8 -0.03 0.02 0.04 0.01 -0.03 -0.03 -0.01 -0.02 0.01 73 8 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.02 74 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 75 1 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 -0.01 -0.02 76 6 -0.02 0.00 0.01 0.00 0.01 0.01 0.03 -0.01 0.01 77 1 0.19 0.00 0.14 -0.26 0.05 -0.16 -0.09 0.01 -0.07 78 1 -0.05 -0.12 -0.17 0.03 0.17 0.28 0.06 0.08 0.14 79 1 -0.20 0.15 0.10 0.23 -0.19 -0.08 0.14 -0.12 -0.02 80 6 0.01 -0.02 -0.01 -0.01 0.02 0.03 0.04 0.01 -0.02 81 1 -0.15 -0.05 0.18 0.18 0.07 -0.22 0.14 0.04 -0.15 82 1 -0.01 -0.16 -0.22 0.00 0.20 0.30 0.08 0.07 0.11 83 1 0.19 0.17 0.00 -0.24 -0.22 0.02 -0.08 -0.08 -0.05 84 13 -0.05 0.03 0.00 -0.02 0.04 0.01 0.01 -0.02 0.04 85 6 0.03 0.00 -0.02 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 86 1 0.10 0.20 -0.16 -0.03 -0.02 0.02 -0.07 -0.05 0.04 87 1 -0.15 -0.12 -0.06 -0.05 -0.02 0.03 0.03 0.01 -0.02 88 1 0.18 -0.05 0.18 0.00 -0.05 -0.01 -0.06 -0.01 -0.08 89 6 -0.04 0.01 0.02 0.03 -0.02 -0.03 -0.02 0.03 0.03 90 1 0.06 -0.01 -0.08 -0.10 -0.01 0.12 0.02 0.07 -0.01 91 1 -0.19 -0.06 0.01 0.21 0.07 -0.01 -0.06 -0.02 0.05 92 1 -0.02 0.11 0.15 -0.01 -0.11 -0.21 0.00 0.06 0.10 93 1 -0.01 -0.01 -0.06 0.00 0.02 -0.02 0.03 0.00 0.04 94 1 0.01 0.05 0.01 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 43 44 45 A A A Frequencies -- 275.6094 277.6072 286.3018 Red. masses -- 2.5031 2.6258 2.1024 Frc consts -- 0.1120 0.1192 0.1015 IR Inten -- 4.1317 6.7841 2.7281 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.04 -0.03 0.03 0.01 0.01 0.01 -0.01 0.00 2 7 0.01 0.00 -0.05 -0.02 0.04 0.02 0.00 0.03 0.00 3 8 0.01 -0.03 0.00 -0.04 -0.02 0.01 0.02 -0.04 -0.01 4 8 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 5 6 0.01 -0.02 0.02 -0.03 -0.03 -0.01 0.01 -0.03 0.00 6 6 0.00 0.00 0.02 0.00 -0.02 -0.03 0.00 -0.01 -0.02 7 6 -0.03 -0.02 0.00 0.02 -0.02 -0.03 0.02 -0.03 -0.04 8 1 -0.06 -0.02 0.01 0.07 -0.03 -0.05 0.03 -0.03 -0.06 9 6 0.02 -0.02 0.00 -0.04 0.00 -0.01 -0.01 -0.02 -0.02 10 6 0.06 -0.03 -0.02 -0.07 0.00 0.00 -0.05 -0.02 -0.01 11 1 0.09 -0.03 -0.03 -0.10 0.00 0.01 -0.08 -0.03 0.01 12 6 0.01 -0.02 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 13 6 0.02 0.17 0.00 0.01 0.02 -0.04 -0.06 0.14 -0.01 14 1 0.06 0.24 0.07 0.06 0.10 -0.02 -0.05 0.16 0.10 15 1 0.06 0.22 0.07 0.03 -0.02 -0.03 -0.09 0.22 0.00 16 6 -0.01 -0.06 -0.06 -0.02 0.05 0.01 -0.01 0.01 -0.01 17 6 0.04 -0.04 -0.03 -0.04 0.06 0.01 -0.01 0.02 0.00 18 1 -0.03 0.21 -0.14 -0.07 0.05 -0.05 -0.07 0.17 -0.13 19 6 0.02 0.02 0.08 0.02 0.03 0.02 0.03 0.05 0.07 20 1 0.04 -0.01 0.16 0.04 0.04 0.02 0.06 0.03 0.14 21 1 -0.02 0.11 0.07 0.04 0.08 -0.01 0.03 0.17 0.04 22 1 0.01 0.03 0.10 0.06 0.00 0.06 0.06 0.03 0.14 23 6 -0.06 -0.01 0.01 0.08 0.00 -0.07 0.02 -0.01 -0.01 24 1 -0.10 0.00 0.01 0.22 0.01 -0.06 0.06 -0.01 -0.01 25 1 -0.06 0.01 0.04 0.06 -0.01 -0.20 0.02 -0.02 -0.04 26 6 -0.07 -0.03 0.03 0.04 -0.05 0.03 0.01 -0.03 0.02 27 1 -0.09 -0.04 0.04 0.02 -0.10 0.02 0.00 -0.06 0.02 28 1 -0.06 -0.03 0.07 0.09 -0.05 0.07 0.03 -0.03 0.05 29 6 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 30 1 -0.01 0.02 0.02 0.00 -0.02 -0.05 0.00 -0.01 -0.03 31 1 0.01 0.04 0.05 -0.02 0.01 0.01 0.00 0.02 0.01 32 6 0.01 0.00 -0.05 -0.02 0.00 0.01 0.00 0.01 -0.01 33 1 0.03 0.02 -0.10 -0.03 -0.01 0.05 -0.01 0.01 -0.02 34 1 0.02 0.04 -0.03 0.00 -0.02 -0.01 0.00 0.02 -0.01 35 1 -0.02 -0.11 -0.07 -0.01 0.08 0.01 0.00 0.02 -0.01 36 1 0.06 -0.07 0.00 -0.03 0.05 0.02 -0.01 0.01 0.02 37 6 0.04 -0.02 0.02 -0.03 0.10 0.00 -0.01 0.04 0.00 38 1 0.08 -0.02 0.04 0.00 0.14 -0.02 0.01 0.06 -0.01 39 1 0.02 -0.01 0.04 -0.05 0.11 0.03 -0.02 0.05 0.01 40 6 -0.01 -0.01 0.02 -0.01 0.06 -0.03 -0.01 0.03 -0.01 41 1 -0.07 -0.02 0.01 0.01 0.06 -0.07 -0.03 0.03 -0.03 42 1 0.01 -0.06 0.02 -0.02 0.05 -0.02 0.01 0.00 -0.02 43 6 0.01 0.05 0.02 -0.02 0.01 -0.02 0.01 0.04 0.01 44 1 0.03 0.12 -0.01 -0.03 -0.04 0.00 0.02 0.05 0.00 45 1 -0.01 0.06 0.09 -0.01 0.01 -0.07 0.00 0.05 0.03 46 6 0.01 0.00 -0.05 -0.02 0.04 0.02 0.00 0.02 0.01 47 1 0.01 0.02 -0.09 -0.01 0.01 0.06 0.01 0.01 0.03 48 1 0.02 -0.06 -0.05 -0.02 0.08 0.03 0.00 0.04 0.01 49 6 -0.01 0.01 0.02 0.00 0.01 -0.03 -0.01 0.00 -0.01 50 6 -0.04 0.01 0.06 0.00 0.01 -0.02 0.00 0.00 -0.01 51 1 -0.07 0.00 0.08 0.02 0.01 -0.04 0.00 0.01 -0.02 52 6 0.00 0.02 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 53 6 0.03 0.04 -0.04 -0.05 -0.01 0.05 -0.02 0.00 0.01 54 1 0.06 0.05 -0.08 -0.09 -0.02 0.09 -0.02 0.00 0.01 55 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.01 0.02 0.01 0.02 0.01 -0.04 0.00 0.00 -0.01 57 6 0.02 -0.06 0.00 0.01 -0.05 -0.03 0.00 -0.02 -0.01 58 1 0.08 -0.09 0.04 0.08 -0.06 0.00 0.02 -0.03 0.00 59 1 0.00 -0.10 -0.06 0.02 -0.07 -0.07 -0.01 -0.03 -0.03 60 1 0.02 -0.08 -0.02 -0.01 -0.06 -0.08 0.00 -0.03 -0.02 61 6 0.01 0.01 0.04 0.07 -0.03 0.02 0.03 -0.01 0.01 62 1 0.02 -0.04 0.03 0.07 -0.06 0.02 0.03 -0.03 0.01 63 1 0.00 0.01 0.08 0.12 0.03 0.05 0.04 0.01 0.03 64 1 0.00 0.03 0.05 0.10 -0.09 0.03 0.03 -0.04 0.01 65 8 -0.01 0.04 -0.02 0.06 -0.07 0.03 0.00 -0.04 0.04 66 6 0.00 0.02 -0.01 0.04 -0.03 0.04 0.01 -0.01 0.02 67 6 0.00 0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 68 8 0.02 0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 0.01 69 8 0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 70 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 -0.02 0.00 71 6 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 0.03 -0.01 0.00 72 8 -0.03 -0.02 0.03 -0.03 -0.02 0.03 0.05 0.00 -0.06 73 8 -0.03 -0.02 -0.03 -0.02 -0.02 -0.03 0.03 0.02 0.03 74 6 0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.02 0.02 75 1 0.03 -0.01 -0.03 0.04 -0.02 -0.03 -0.04 0.03 0.03 76 6 0.03 0.00 0.02 0.04 -0.01 0.01 -0.04 0.01 -0.01 77 1 -0.15 0.04 -0.11 -0.05 0.00 -0.06 0.04 -0.01 0.04 78 1 0.07 0.13 0.21 0.08 0.07 0.11 -0.08 -0.07 -0.11 79 1 0.19 -0.17 -0.03 0.13 -0.12 -0.01 -0.12 0.12 -0.01 80 6 0.04 0.02 -0.01 0.06 0.01 -0.04 -0.06 -0.01 0.04 81 1 0.18 0.07 -0.20 0.14 0.04 -0.15 -0.13 -0.05 0.14 82 1 0.09 0.12 0.18 0.12 0.04 0.06 -0.12 -0.03 -0.06 83 1 -0.12 -0.13 -0.04 -0.04 -0.04 -0.08 0.02 0.03 0.07 84 13 -0.02 -0.03 -0.05 0.02 -0.06 0.06 -0.01 -0.05 0.03 85 6 0.02 -0.01 0.02 -0.01 0.00 -0.02 -0.02 -0.02 0.00 86 1 0.06 0.02 -0.02 -0.07 -0.05 0.05 -0.06 -0.04 0.04 87 1 -0.04 -0.03 0.04 0.08 0.04 -0.05 0.00 0.00 0.00 88 1 0.07 -0.03 0.07 -0.09 0.04 -0.11 -0.05 -0.02 -0.05 89 6 -0.03 0.01 0.04 -0.06 0.03 0.06 0.07 -0.02 -0.07 90 1 0.01 0.02 -0.01 0.13 0.08 -0.15 -0.16 -0.03 0.20 91 1 -0.10 -0.05 0.05 -0.31 -0.13 0.07 0.41 0.17 -0.05 92 1 -0.03 0.07 0.11 0.01 0.18 0.35 0.00 -0.21 -0.42 93 1 0.00 0.01 -0.04 0.04 0.00 0.08 0.02 0.01 0.03 94 1 0.01 0.00 -0.02 -0.03 0.01 -0.02 0.01 -0.02 0.00 46 47 48 A A A Frequencies -- 295.0386 303.3017 313.7411 Red. masses -- 3.2581 3.6276 3.5494 Frc consts -- 0.1671 0.1966 0.2058 IR Inten -- 19.7460 8.9516 3.9408 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.01 -0.01 0.09 -0.01 0.07 0.05 -0.04 0.02 2 7 -0.01 -0.01 -0.03 0.02 -0.01 0.03 -0.06 -0.08 0.01 3 8 0.02 0.01 0.00 0.05 0.02 -0.02 -0.03 0.01 0.03 4 8 0.02 -0.02 0.02 -0.09 0.07 0.01 0.01 0.04 -0.03 5 6 0.01 0.00 0.00 0.05 0.00 -0.05 -0.02 -0.01 0.01 6 6 0.00 0.00 0.00 0.02 -0.02 -0.04 0.00 -0.02 0.00 7 6 -0.01 0.00 0.01 -0.06 -0.03 -0.02 0.00 -0.05 -0.02 8 1 -0.02 0.00 0.01 -0.11 -0.02 -0.02 0.02 -0.04 -0.05 9 6 0.00 0.00 0.01 -0.05 -0.04 -0.02 -0.01 -0.07 -0.01 10 6 0.02 0.00 0.00 -0.03 -0.04 -0.05 -0.03 -0.06 -0.01 11 1 0.03 0.00 -0.01 -0.04 -0.05 -0.04 -0.03 -0.06 -0.01 12 6 0.00 -0.01 0.00 0.02 -0.03 -0.03 0.00 -0.04 0.00 13 6 0.02 -0.02 0.00 -0.01 -0.04 -0.04 0.00 0.03 -0.01 14 1 0.01 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 0.04 0.02 15 1 0.02 -0.02 0.00 -0.04 -0.04 -0.07 0.01 0.04 0.01 16 6 -0.02 -0.01 -0.02 0.05 0.01 0.07 0.01 -0.02 -0.01 17 6 0.00 -0.01 -0.02 0.02 0.00 0.03 -0.05 -0.04 -0.01 18 1 0.03 -0.03 0.01 0.00 -0.05 -0.01 -0.01 0.04 -0.05 19 6 0.00 -0.01 0.00 0.05 0.05 0.08 0.04 0.00 0.09 20 1 0.00 -0.01 0.00 0.09 0.03 0.14 0.07 -0.03 0.16 21 1 0.00 -0.01 0.00 0.08 0.20 0.03 0.03 0.11 0.06 22 1 0.00 -0.01 0.00 0.11 0.00 0.19 0.06 -0.03 0.15 23 6 -0.02 0.00 0.00 -0.03 -0.07 0.12 0.04 -0.05 0.00 24 1 -0.02 0.00 0.00 -0.24 -0.13 0.10 0.06 -0.06 0.01 25 1 -0.02 0.01 0.00 0.01 -0.09 0.31 0.04 -0.08 -0.02 26 6 -0.03 -0.02 0.01 0.06 0.04 -0.05 0.05 -0.02 0.01 27 1 -0.04 -0.03 0.02 0.11 0.10 -0.07 0.07 -0.03 -0.01 28 1 -0.01 -0.02 0.03 0.00 0.04 -0.12 0.03 -0.01 0.04 29 6 -0.01 0.00 0.01 0.01 -0.02 -0.02 0.03 0.03 -0.02 30 1 0.00 0.01 0.00 0.01 -0.02 -0.02 0.01 0.01 -0.06 31 1 -0.02 0.01 0.02 -0.01 -0.06 -0.06 0.03 0.06 0.00 32 6 0.00 -0.02 -0.01 0.00 -0.01 0.05 0.01 0.07 -0.03 33 1 0.02 -0.03 0.02 -0.02 -0.02 0.06 -0.02 0.11 -0.13 34 1 0.01 -0.05 -0.03 -0.03 -0.03 0.06 -0.01 0.15 0.04 35 1 -0.02 -0.02 -0.03 0.05 0.04 0.09 0.02 0.03 -0.01 36 1 0.01 -0.02 -0.02 -0.02 0.03 0.01 0.00 -0.05 -0.04 37 6 0.00 0.01 0.00 0.02 -0.05 -0.06 -0.02 0.09 0.05 38 1 0.02 0.01 0.00 -0.07 -0.08 -0.08 0.11 0.19 0.03 39 1 -0.01 0.01 0.01 0.05 -0.07 -0.11 -0.13 0.16 0.13 40 6 -0.02 0.01 0.00 0.06 -0.03 -0.05 0.00 0.02 0.00 41 1 -0.02 0.01 0.00 0.07 -0.03 -0.03 0.08 0.03 -0.06 42 1 -0.02 0.02 0.00 0.08 -0.01 -0.08 -0.04 0.04 0.03 43 6 -0.02 0.01 -0.02 0.07 -0.03 -0.01 -0.03 -0.09 -0.03 44 1 -0.02 0.04 -0.02 0.11 -0.05 0.00 -0.08 -0.12 -0.01 45 1 -0.02 0.01 0.00 0.07 -0.03 0.00 0.01 -0.12 -0.07 46 6 -0.01 -0.02 -0.07 0.00 -0.01 -0.03 -0.04 -0.01 0.15 47 1 0.01 0.02 -0.16 0.02 0.01 -0.08 -0.16 -0.07 0.34 48 1 -0.04 -0.12 -0.09 -0.03 -0.07 -0.04 0.05 0.20 0.20 49 6 -0.01 0.01 0.00 -0.04 0.01 0.00 0.01 -0.02 0.02 50 6 -0.02 0.01 0.03 -0.03 0.05 -0.02 0.10 -0.01 -0.07 51 1 -0.03 0.00 0.04 -0.04 0.06 -0.03 0.13 0.00 -0.11 52 6 -0.01 0.01 0.01 -0.03 0.06 -0.04 0.07 -0.01 -0.03 53 6 0.02 0.01 -0.01 -0.03 0.08 -0.06 -0.01 -0.04 0.05 54 1 0.04 0.02 -0.02 0.00 0.10 -0.09 -0.07 -0.07 0.09 55 6 0.01 0.00 0.00 -0.06 0.03 -0.02 -0.01 -0.02 0.02 56 6 0.01 0.00 0.02 -0.09 0.01 0.01 0.00 -0.01 0.00 57 6 0.01 -0.03 -0.01 -0.03 -0.07 -0.03 0.00 0.06 0.05 58 1 0.05 -0.05 0.02 0.02 -0.12 0.04 -0.11 0.08 0.00 59 1 0.00 -0.05 -0.04 -0.10 -0.13 -0.11 -0.01 0.09 0.10 60 1 0.01 -0.04 -0.02 -0.01 -0.10 0.00 0.03 0.09 0.13 61 6 -0.04 0.02 -0.01 0.10 -0.04 0.07 0.02 0.00 -0.02 62 1 -0.04 0.04 -0.01 0.14 -0.14 0.06 0.01 0.04 -0.01 63 1 -0.07 -0.02 -0.02 0.18 0.07 0.16 0.04 0.01 -0.06 64 1 -0.06 0.07 -0.01 0.14 -0.14 0.06 0.03 -0.05 -0.03 65 8 0.09 0.07 0.00 0.00 0.03 -0.03 -0.05 0.12 -0.07 66 6 0.01 0.09 0.05 0.00 0.01 -0.02 -0.04 0.08 -0.06 67 6 0.01 0.08 0.02 0.01 0.01 -0.01 0.00 0.05 -0.01 68 8 0.15 0.05 -0.05 0.02 0.00 -0.02 0.06 0.00 0.00 69 8 -0.09 0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.01 70 6 -0.07 -0.05 -0.03 0.00 0.01 -0.01 0.02 -0.01 0.00 71 6 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.00 72 8 0.12 -0.04 -0.09 -0.01 0.00 0.01 0.00 -0.01 -0.01 73 8 0.04 0.02 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 74 6 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 75 1 -0.03 0.02 0.06 0.00 -0.01 0.00 0.00 -0.01 0.00 76 6 -0.02 -0.02 -0.04 -0.01 0.00 0.01 -0.01 0.01 0.01 77 1 0.10 -0.10 0.07 -0.02 0.03 0.00 -0.02 0.03 -0.01 78 1 -0.05 -0.13 -0.21 -0.02 0.01 0.04 -0.03 0.01 0.03 79 1 -0.12 0.13 -0.04 0.00 -0.01 0.02 -0.01 0.01 0.01 80 6 -0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 81 1 -0.10 -0.11 0.12 0.01 0.00 -0.01 -0.01 0.00 0.01 82 1 -0.05 -0.13 -0.18 0.01 0.00 0.02 -0.02 0.01 0.02 83 1 0.08 0.10 -0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.02 84 13 0.03 0.01 0.02 -0.06 0.08 0.08 -0.03 0.04 -0.09 85 6 -0.13 -0.08 0.07 -0.03 -0.03 -0.02 -0.01 -0.03 0.04 86 1 -0.27 -0.24 0.25 -0.06 0.00 -0.01 0.03 -0.07 0.03 87 1 -0.09 -0.01 0.18 -0.06 -0.04 -0.02 -0.08 -0.01 0.14 88 1 -0.17 -0.18 -0.18 0.00 -0.06 -0.04 0.05 -0.09 0.04 89 6 -0.06 -0.01 0.10 -0.02 0.01 0.02 -0.04 -0.02 0.03 90 1 0.00 0.07 0.02 0.02 0.02 -0.03 -0.01 -0.04 0.00 91 1 -0.15 -0.14 0.15 -0.08 -0.04 0.03 -0.09 -0.07 0.04 92 1 -0.04 0.09 0.25 -0.01 0.06 0.09 -0.06 0.05 0.07 93 1 0.05 0.11 0.04 0.00 0.00 -0.03 -0.03 0.04 -0.12 94 1 -0.07 -0.08 -0.02 0.01 0.01 -0.01 0.03 0.00 -0.01 49 50 51 A A A Frequencies -- 328.6812 342.6581 350.4133 Red. masses -- 3.3451 4.4162 4.8016 Frc consts -- 0.2129 0.3055 0.3474 IR Inten -- 17.6370 17.1032 1.6627 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.03 -0.06 0.06 -0.04 0.05 0.00 0.01 -0.01 2 7 0.06 0.01 0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 3 8 0.03 -0.06 -0.07 -0.07 -0.04 -0.11 0.00 0.00 0.00 4 8 -0.08 0.00 0.02 0.01 -0.09 -0.05 -0.01 0.02 0.00 5 6 0.05 -0.01 0.00 0.04 0.04 -0.02 0.00 -0.01 0.00 6 6 0.03 0.00 0.02 0.04 0.05 0.00 0.01 -0.01 0.00 7 6 0.00 0.03 0.04 -0.01 0.07 0.02 0.00 -0.01 0.01 8 1 -0.01 0.02 0.08 -0.01 0.06 0.05 -0.01 -0.01 0.01 9 6 0.00 0.05 0.04 -0.05 0.09 0.02 0.00 -0.01 0.01 10 6 0.01 0.05 0.04 -0.04 0.08 0.02 0.00 -0.01 0.00 11 1 0.00 0.07 0.04 -0.08 0.08 0.04 0.01 -0.01 0.00 12 6 0.02 0.04 0.00 0.04 0.07 -0.01 0.00 -0.01 0.00 13 6 0.01 0.07 0.03 0.00 -0.03 0.02 0.01 0.00 0.00 14 1 0.03 0.10 0.08 -0.01 -0.04 0.01 0.03 0.03 0.01 15 1 0.00 0.08 0.03 -0.03 -0.08 -0.03 0.02 -0.01 0.00 16 6 0.03 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 17 6 0.06 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 18 1 -0.03 0.09 -0.01 0.00 -0.05 0.11 -0.02 0.01 -0.01 19 6 -0.02 -0.03 -0.08 -0.01 0.04 -0.10 0.00 -0.01 0.01 20 1 -0.06 0.02 -0.20 -0.04 0.11 -0.22 0.01 -0.01 0.00 21 1 0.01 -0.17 -0.06 0.04 -0.06 -0.10 0.01 -0.01 0.01 22 1 -0.04 -0.03 -0.14 0.00 0.01 -0.11 0.01 -0.02 0.01 23 6 0.01 0.06 -0.07 -0.02 0.00 0.18 0.00 0.00 -0.02 24 1 0.07 0.10 -0.06 -0.27 -0.08 0.15 0.03 0.01 -0.02 25 1 -0.01 0.08 -0.13 0.03 -0.01 0.42 0.00 0.00 -0.04 26 6 -0.03 0.05 -0.05 0.07 -0.09 0.06 0.00 0.02 -0.01 27 1 -0.04 0.09 -0.03 0.06 -0.18 0.04 -0.01 0.03 0.00 28 1 -0.05 0.05 -0.09 0.11 -0.09 0.14 -0.01 0.02 -0.03 29 6 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 30 1 -0.01 0.00 0.04 0.03 -0.01 -0.10 -0.01 0.00 0.00 31 1 0.05 -0.03 -0.03 -0.06 0.05 0.03 0.00 -0.01 -0.01 32 6 0.01 0.02 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 33 1 0.00 0.04 -0.09 -0.01 -0.01 0.02 0.00 0.00 0.00 34 1 0.00 0.06 0.00 -0.01 -0.01 0.03 -0.01 0.00 0.00 35 1 0.02 -0.07 -0.01 0.01 0.03 0.04 0.00 0.00 0.00 36 1 0.03 0.01 0.05 0.03 -0.04 -0.01 0.00 0.00 0.00 37 6 0.05 -0.08 0.03 0.02 0.06 0.01 0.00 -0.01 0.00 38 1 0.00 -0.11 0.03 0.08 0.11 0.00 -0.01 -0.01 0.00 39 1 0.09 -0.11 0.01 -0.03 0.09 0.05 0.01 -0.01 0.00 40 6 0.02 -0.07 0.05 0.05 0.01 -0.02 0.00 0.00 0.00 41 1 0.08 -0.07 0.08 0.04 0.02 -0.07 0.01 0.00 0.00 42 1 -0.04 -0.01 0.08 0.07 -0.02 -0.02 0.00 0.00 0.00 43 6 -0.02 -0.11 -0.04 0.05 0.00 0.03 0.00 -0.01 0.00 44 1 -0.11 -0.24 0.01 0.09 0.04 0.01 -0.01 -0.02 0.00 45 1 -0.04 -0.09 -0.22 0.07 -0.02 0.09 0.00 -0.01 -0.01 46 6 0.04 0.08 0.12 -0.04 0.01 0.05 0.00 0.00 0.00 47 1 -0.01 0.00 0.31 -0.07 -0.01 0.11 0.00 0.00 0.00 48 1 0.12 0.28 0.17 0.01 0.08 0.07 0.00 -0.01 0.00 49 6 -0.01 0.01 -0.01 -0.06 0.01 0.02 0.00 0.00 0.00 50 6 -0.02 -0.01 -0.01 0.00 0.07 -0.04 0.00 0.00 0.00 51 1 -0.02 -0.02 0.00 -0.01 0.08 -0.08 0.01 0.00 0.00 52 6 -0.03 -0.01 -0.01 0.01 0.08 -0.05 0.00 0.00 0.00 53 6 -0.04 0.01 -0.02 -0.01 0.07 -0.01 0.00 0.00 0.00 54 1 -0.04 0.00 -0.03 0.00 0.08 -0.02 0.00 0.00 0.00 55 6 -0.04 0.01 -0.02 -0.04 0.04 0.04 0.00 0.00 0.00 56 6 -0.05 0.01 -0.02 -0.05 0.00 0.03 0.00 0.00 0.00 57 6 -0.03 0.02 -0.03 -0.01 -0.08 -0.01 0.00 0.01 0.00 58 1 -0.04 0.04 -0.05 0.03 -0.15 0.08 -0.01 0.01 -0.01 59 1 -0.01 0.04 0.00 -0.12 -0.16 -0.11 0.00 0.01 0.01 60 1 -0.04 0.03 -0.04 0.03 -0.12 0.06 0.00 0.01 0.00 61 6 0.07 -0.04 0.04 -0.01 0.06 0.01 0.01 -0.01 0.00 62 1 0.10 -0.11 0.03 -0.01 0.10 0.01 0.01 -0.01 0.00 63 1 0.12 0.04 0.10 0.00 0.06 -0.01 0.01 0.00 0.01 64 1 0.10 -0.12 0.03 -0.01 0.03 -0.02 0.01 -0.01 0.00 65 8 0.00 0.00 0.02 0.01 0.00 0.00 0.03 0.00 -0.05 66 6 0.01 0.04 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 67 6 0.02 0.04 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.08 68 8 0.07 0.02 -0.02 -0.01 0.00 0.02 -0.16 0.01 0.21 69 8 0.03 0.01 0.00 -0.02 0.01 0.01 0.00 0.09 0.05 70 6 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.11 71 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.12 72 8 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.20 -0.11 -0.18 73 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.02 -0.02 74 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 -0.05 0.02 75 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.05 -0.07 0.02 76 6 -0.03 0.01 0.01 0.00 -0.01 -0.01 -0.12 0.05 0.04 77 1 -0.03 0.05 -0.01 0.01 -0.02 0.00 -0.14 0.21 -0.05 78 1 -0.05 0.01 0.05 0.01 -0.01 -0.03 -0.27 -0.02 0.19 79 1 -0.03 0.02 0.02 0.00 0.00 -0.02 -0.14 0.11 0.02 80 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.10 0.05 81 1 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.17 0.07 82 1 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.11 -0.05 0.03 83 1 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.04 -0.16 0.06 84 13 -0.08 -0.07 0.03 0.02 -0.15 -0.12 -0.01 0.02 0.00 85 6 -0.04 -0.04 0.01 0.03 0.01 0.03 0.11 0.07 -0.02 86 1 -0.10 -0.10 0.08 0.06 -0.03 0.02 0.22 0.15 -0.14 87 1 -0.04 -0.02 0.05 0.05 0.03 0.04 0.11 0.04 -0.07 88 1 -0.05 -0.09 -0.09 0.02 0.03 0.03 0.11 0.16 0.15 89 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.05 0.09 0.05 90 1 -0.02 0.01 0.02 -0.01 0.00 0.00 0.02 0.23 -0.03 91 1 -0.03 -0.03 0.04 -0.01 -0.01 0.01 -0.13 -0.10 0.15 92 1 -0.03 0.05 0.04 -0.01 0.00 0.01 -0.02 0.22 0.24 93 1 0.04 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.01 94 1 0.03 0.00 -0.03 -0.01 -0.01 -0.01 0.04 0.00 -0.19 52 53 54 A A A Frequencies -- 356.9350 361.0370 369.4421 Red. masses -- 3.2988 3.3321 4.6747 Frc consts -- 0.2476 0.2559 0.3759 IR Inten -- 11.8087 1.6818 35.9440 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.07 0.03 0.00 -0.04 0.00 0.01 0.00 -0.03 2 7 -0.02 -0.04 0.06 0.00 0.04 -0.04 -0.05 -0.02 0.02 3 8 -0.01 -0.06 -0.03 -0.02 0.02 0.01 -0.02 -0.05 -0.05 4 8 0.03 -0.01 -0.02 0.02 0.04 -0.02 0.01 0.30 -0.07 5 6 -0.03 -0.04 0.01 -0.03 0.03 0.01 -0.05 -0.01 0.02 6 6 -0.02 -0.04 0.01 -0.02 0.03 0.00 -0.04 0.00 0.02 7 6 0.02 -0.04 -0.01 0.00 0.03 -0.01 0.03 0.02 0.01 8 1 0.04 -0.05 -0.01 0.01 0.03 -0.01 0.08 0.00 0.02 9 6 0.01 -0.01 -0.01 0.01 0.03 -0.02 0.04 0.05 0.00 10 6 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 0.05 0.01 11 1 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.06 0.01 12 6 -0.01 0.01 0.00 -0.02 0.01 0.01 -0.03 0.03 0.00 13 6 0.00 0.05 0.00 0.01 -0.04 -0.01 0.01 0.03 0.01 14 1 0.03 0.09 0.02 -0.01 -0.07 -0.06 0.03 0.04 -0.02 15 1 0.03 0.07 0.04 0.02 -0.07 -0.01 0.05 0.03 0.05 16 6 0.00 0.07 0.10 -0.01 -0.02 -0.05 0.01 0.01 -0.03 17 6 -0.03 0.03 0.05 0.00 0.00 -0.03 -0.01 0.01 0.00 18 1 -0.02 0.07 -0.08 0.03 -0.06 0.05 0.01 0.03 -0.03 19 6 -0.01 -0.02 0.00 -0.01 0.04 -0.01 -0.03 0.02 -0.05 20 1 -0.01 -0.03 0.00 -0.01 0.02 0.00 -0.05 0.01 -0.07 21 1 -0.02 -0.04 0.01 -0.02 0.03 -0.01 -0.05 -0.07 -0.02 22 1 -0.02 -0.01 -0.02 -0.02 0.05 -0.02 -0.07 0.05 -0.12 23 6 0.07 0.04 -0.06 -0.04 -0.02 0.08 0.01 0.02 -0.02 24 1 0.23 0.03 -0.05 -0.18 -0.03 0.06 0.03 0.04 -0.02 25 1 0.04 0.02 -0.20 -0.02 -0.03 0.19 0.01 0.00 -0.04 26 6 0.03 0.12 -0.03 0.01 -0.09 0.03 0.02 -0.03 -0.01 27 1 0.08 0.22 -0.03 -0.02 -0.17 0.02 0.00 -0.07 -0.01 28 1 -0.04 0.12 -0.14 0.07 -0.09 0.11 0.05 -0.03 0.03 29 6 -0.02 0.01 0.03 0.01 -0.02 -0.02 0.03 -0.01 -0.03 30 1 -0.03 0.01 0.08 0.02 -0.02 -0.07 0.02 -0.02 -0.04 31 1 -0.02 -0.07 -0.03 -0.02 0.04 0.02 0.04 0.01 -0.02 32 6 -0.04 0.01 0.11 0.01 -0.02 -0.04 0.02 0.02 -0.04 33 1 -0.05 -0.01 0.16 0.01 -0.02 -0.03 0.00 0.03 -0.08 34 1 -0.05 -0.04 0.08 0.03 -0.02 -0.05 0.02 0.06 -0.02 35 1 0.00 0.10 0.13 -0.01 -0.02 -0.05 0.01 0.01 -0.05 36 1 -0.06 0.09 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 37 6 -0.04 -0.03 -0.04 0.00 0.03 0.01 -0.02 0.00 0.00 38 1 -0.14 -0.07 -0.06 0.05 0.04 0.02 -0.04 -0.01 0.00 39 1 0.01 -0.06 -0.11 -0.01 0.03 0.04 -0.01 -0.01 -0.02 40 6 0.03 -0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 41 1 0.04 -0.01 -0.01 -0.07 0.02 -0.01 -0.01 0.00 0.00 42 1 0.07 0.01 -0.07 -0.03 -0.01 0.02 0.02 0.00 -0.02 43 6 0.05 -0.02 0.06 -0.03 0.05 -0.02 0.02 0.01 0.04 44 1 0.11 0.01 0.05 -0.04 0.06 -0.02 0.06 0.05 0.03 45 1 0.06 -0.03 0.13 -0.04 0.06 -0.02 0.03 0.00 0.11 46 6 -0.03 -0.08 -0.08 0.02 0.02 -0.01 -0.04 -0.14 -0.06 47 1 0.04 0.00 -0.28 0.02 0.01 0.00 0.04 -0.03 -0.32 48 1 -0.15 -0.27 -0.13 0.04 0.01 0.00 -0.11 -0.44 -0.11 49 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 -0.06 0.13 50 6 0.00 0.03 0.01 0.02 -0.03 0.01 0.09 -0.01 -0.02 51 1 -0.02 0.04 -0.01 0.03 -0.04 0.02 0.14 0.00 -0.06 52 6 0.00 0.03 0.03 0.03 -0.03 0.00 0.12 -0.01 -0.08 53 6 0.00 0.03 0.03 0.02 -0.03 -0.01 0.02 -0.02 -0.04 54 1 0.00 0.03 0.05 0.03 -0.03 -0.02 0.04 -0.03 -0.09 55 6 0.03 0.02 0.00 0.00 -0.02 0.01 -0.08 -0.06 0.05 56 6 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.07 -0.02 0.09 57 6 0.03 -0.03 0.01 0.01 0.03 0.02 -0.01 0.06 0.07 58 1 0.09 -0.05 0.05 -0.04 0.05 -0.02 -0.20 0.07 0.00 59 1 0.02 -0.06 -0.03 0.02 0.06 0.06 -0.07 0.09 0.14 60 1 0.02 -0.05 -0.02 0.01 0.05 0.04 0.07 0.10 0.24 61 6 -0.04 0.05 -0.01 0.01 -0.02 0.00 0.04 -0.07 0.00 62 1 -0.06 0.07 -0.01 0.01 -0.02 0.00 0.07 -0.02 0.00 63 1 -0.08 -0.01 -0.04 0.01 -0.02 -0.01 0.11 0.00 -0.01 64 1 -0.06 0.11 0.00 0.01 -0.03 -0.01 0.08 -0.19 -0.05 65 8 -0.08 0.02 0.02 -0.10 -0.04 0.12 0.05 -0.04 0.00 66 6 -0.04 0.05 -0.03 -0.01 0.00 0.02 0.03 -0.01 0.02 67 6 0.00 0.03 -0.03 0.04 -0.02 -0.04 0.01 0.01 0.02 68 8 0.04 -0.02 -0.01 0.04 -0.01 -0.05 0.01 0.02 0.00 69 8 0.06 -0.01 -0.01 0.12 -0.04 -0.01 -0.03 0.01 0.01 70 6 0.05 0.02 -0.01 0.06 0.07 -0.05 -0.02 -0.01 0.01 71 6 0.02 0.01 -0.01 0.03 0.04 -0.04 -0.01 -0.01 0.01 72 8 0.00 0.01 0.01 0.02 0.02 0.03 0.00 -0.01 -0.01 73 8 0.01 -0.01 -0.04 0.03 -0.02 -0.08 -0.01 0.01 0.03 74 6 0.02 -0.03 -0.02 0.04 -0.07 -0.03 -0.01 0.02 0.01 75 1 0.03 -0.04 -0.03 0.07 -0.10 -0.05 -0.02 0.03 0.02 76 6 -0.05 0.04 0.03 -0.10 0.08 0.06 0.03 -0.02 -0.02 77 1 -0.06 0.16 -0.03 -0.12 0.32 -0.06 0.03 -0.09 0.02 78 1 -0.11 0.03 0.14 -0.25 0.04 0.28 0.06 -0.01 -0.08 79 1 -0.06 0.03 0.05 -0.13 0.07 0.10 0.03 -0.02 -0.03 80 6 -0.01 -0.03 0.03 -0.01 -0.08 0.06 0.00 0.02 -0.02 81 1 -0.01 -0.03 0.03 0.00 -0.09 0.06 0.00 0.02 -0.02 82 1 -0.05 0.01 0.06 -0.09 0.00 0.10 0.03 0.00 -0.03 83 1 -0.01 -0.09 0.07 -0.01 -0.19 0.12 0.00 0.05 -0.04 84 13 -0.02 -0.07 -0.07 0.01 0.00 0.02 -0.06 -0.07 0.05 85 6 -0.04 -0.03 0.03 -0.11 -0.05 -0.01 0.02 0.00 -0.01 86 1 -0.05 -0.10 0.07 -0.24 -0.06 0.10 0.01 0.00 0.00 87 1 -0.06 0.00 0.11 -0.11 -0.06 -0.02 0.04 0.01 -0.03 88 1 -0.02 -0.08 -0.03 -0.11 -0.13 -0.15 0.00 0.02 -0.01 89 6 -0.02 0.01 0.01 0.00 0.08 -0.01 0.00 -0.01 0.00 90 1 -0.01 -0.02 0.00 0.03 0.09 -0.04 0.00 0.00 0.00 91 1 -0.06 -0.03 0.02 -0.05 0.02 0.01 0.01 -0.01 0.00 92 1 -0.04 0.07 0.02 0.00 0.13 0.05 0.01 -0.02 0.01 93 1 -0.01 0.05 -0.05 0.01 0.02 0.03 0.03 0.00 0.03 94 1 0.06 0.04 -0.03 0.09 0.10 -0.08 -0.02 -0.02 0.01 55 56 57 A A A Frequencies -- 374.4235 387.9268 399.1412 Red. masses -- 3.3455 4.9525 5.3731 Frc consts -- 0.2763 0.4391 0.5043 IR Inten -- 19.5212 7.1416 17.9526 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.05 0.03 -0.04 -0.02 -0.01 -0.06 0.06 -0.05 2 7 0.06 0.15 0.01 -0.03 -0.06 -0.01 0.05 0.06 0.00 3 8 -0.04 -0.03 -0.01 -0.16 0.02 0.13 -0.04 0.06 0.17 4 8 0.01 0.05 0.00 0.01 0.09 -0.02 0.05 -0.06 -0.10 5 6 0.03 -0.02 -0.01 0.19 -0.02 -0.06 0.07 -0.03 -0.01 6 6 0.03 -0.03 -0.01 0.22 0.00 -0.10 0.08 -0.02 -0.06 7 6 -0.02 -0.04 -0.01 -0.08 0.02 0.02 -0.04 -0.03 -0.01 8 1 -0.04 -0.03 -0.01 -0.20 0.02 0.08 -0.08 -0.03 0.00 9 6 -0.04 -0.03 -0.01 -0.21 0.02 0.07 -0.09 -0.04 0.02 10 6 -0.02 -0.02 -0.02 -0.05 0.01 0.03 -0.01 -0.03 0.01 11 1 -0.03 -0.04 -0.01 -0.10 0.00 0.05 -0.02 -0.05 0.01 12 6 0.02 0.00 0.00 0.18 -0.01 -0.06 0.07 -0.03 -0.02 13 6 0.00 0.00 -0.01 -0.03 -0.02 -0.02 -0.02 -0.02 -0.03 14 1 0.00 0.02 0.03 -0.07 -0.01 0.18 -0.04 -0.02 0.06 15 1 -0.02 0.01 -0.02 -0.21 -0.04 -0.22 -0.10 -0.01 -0.11 16 6 -0.01 0.09 0.05 -0.02 -0.03 -0.04 -0.02 0.02 0.01 17 6 0.05 0.12 0.03 -0.03 -0.05 -0.03 0.05 0.04 0.02 18 1 -0.02 0.01 -0.02 -0.11 -0.02 0.07 -0.05 -0.01 -0.01 19 6 0.01 -0.01 0.01 0.05 0.02 -0.03 0.03 -0.02 0.03 20 1 0.02 0.00 0.01 0.07 0.17 -0.20 0.05 0.03 0.00 21 1 0.03 0.03 -0.01 0.21 0.04 -0.11 0.08 0.04 -0.02 22 1 0.04 -0.04 0.05 0.19 -0.16 0.13 0.09 -0.10 0.11 23 6 -0.03 0.02 0.09 0.01 0.02 0.00 0.02 0.05 -0.13 24 1 -0.20 -0.02 0.07 -0.06 -0.03 -0.01 0.16 0.07 -0.11 25 1 0.00 0.01 0.24 0.01 0.13 0.08 -0.02 0.09 -0.24 26 6 0.03 -0.04 0.04 -0.06 0.05 -0.03 -0.05 0.03 0.02 27 1 0.00 -0.10 0.04 -0.03 0.13 -0.02 -0.09 0.02 0.04 28 1 0.11 -0.05 0.06 -0.12 0.05 -0.08 -0.01 0.03 0.01 29 6 -0.03 -0.04 0.02 0.00 0.03 0.00 -0.03 0.01 0.04 30 1 -0.01 -0.02 -0.03 0.00 0.04 0.05 -0.03 0.02 0.08 31 1 -0.09 -0.02 0.01 0.04 0.01 0.00 -0.01 -0.01 0.04 32 6 -0.04 -0.05 0.07 0.02 0.01 -0.03 -0.02 -0.01 0.03 33 1 -0.04 -0.10 0.22 0.05 0.03 -0.07 0.00 -0.02 0.08 34 1 -0.02 -0.15 -0.01 0.03 0.03 -0.03 -0.01 -0.05 -0.01 35 1 -0.01 0.08 0.09 -0.01 -0.03 -0.07 -0.03 -0.04 0.03 36 1 0.00 0.14 0.07 -0.02 -0.06 -0.03 0.04 0.04 0.03 37 6 0.02 -0.01 -0.01 -0.03 0.00 0.01 0.05 -0.04 0.00 38 1 -0.10 -0.07 -0.01 0.02 0.01 0.02 -0.03 -0.09 0.00 39 1 0.13 -0.10 -0.03 -0.08 0.04 0.01 0.12 -0.10 -0.02 40 6 -0.08 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.01 41 1 -0.07 0.00 0.01 0.00 0.01 0.02 -0.02 -0.03 0.03 42 1 -0.13 0.01 0.05 0.02 0.01 -0.01 -0.02 -0.03 0.04 43 6 -0.10 0.00 -0.10 0.02 0.01 0.05 -0.01 0.00 -0.04 44 1 -0.21 -0.18 -0.04 0.06 0.10 0.02 -0.06 -0.07 -0.01 45 1 -0.14 0.06 -0.35 0.03 -0.01 0.16 -0.04 0.03 -0.14 46 6 0.08 0.07 -0.06 -0.01 -0.05 -0.03 0.01 0.01 0.03 47 1 0.18 0.09 -0.16 -0.04 -0.02 -0.08 0.07 0.01 0.00 48 1 0.03 -0.04 -0.09 -0.06 -0.09 -0.05 0.08 -0.05 0.03 49 6 0.04 0.01 -0.01 0.07 0.00 -0.03 -0.14 -0.04 0.12 50 6 0.01 -0.08 0.04 0.02 -0.02 0.04 0.00 0.04 -0.05 51 1 0.03 -0.10 0.08 0.00 -0.03 0.06 0.02 0.06 -0.10 52 6 0.02 -0.08 0.02 0.00 -0.04 0.07 0.09 0.08 -0.14 53 6 0.05 -0.07 -0.02 0.00 -0.02 0.03 0.03 0.05 -0.06 54 1 0.07 -0.07 -0.08 -0.05 -0.05 0.05 0.12 0.10 -0.13 55 6 0.01 -0.03 0.00 0.05 0.02 -0.05 -0.14 -0.04 0.15 56 6 0.02 0.00 0.01 0.07 0.03 -0.07 -0.14 -0.06 0.14 57 6 0.01 0.05 0.02 0.04 0.03 0.03 -0.04 -0.04 0.01 58 1 -0.06 0.11 -0.06 0.05 0.07 -0.01 -0.14 -0.11 0.06 59 1 0.09 0.12 0.12 0.11 0.07 0.07 -0.22 -0.11 -0.05 60 1 0.00 0.10 0.01 0.01 0.04 -0.04 0.07 -0.05 0.23 61 6 0.01 -0.04 0.00 -0.03 0.00 0.01 0.00 0.02 -0.01 62 1 0.02 -0.06 0.00 -0.06 -0.06 0.00 0.05 0.20 0.01 63 1 0.01 -0.03 0.02 -0.07 -0.03 0.03 0.08 0.06 -0.09 64 1 0.02 -0.05 0.01 -0.04 0.08 0.06 0.03 -0.14 -0.13 65 8 -0.01 0.04 -0.05 0.00 -0.02 0.00 0.00 -0.03 0.04 66 6 -0.02 0.04 -0.04 0.00 0.01 0.00 0.00 -0.02 0.04 67 6 -0.02 0.04 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 68 8 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 0.01 -0.02 69 8 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 70 6 0.01 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.01 71 6 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.00 72 8 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 73 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 74 6 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 75 1 -0.01 0.02 0.00 0.01 0.00 -0.01 0.02 -0.02 -0.01 76 6 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 77 1 0.02 -0.04 0.01 0.00 0.03 -0.01 -0.01 0.05 -0.01 78 1 0.04 0.00 -0.04 -0.01 0.01 0.01 -0.04 0.00 0.04 79 1 0.02 -0.01 -0.02 -0.01 0.01 0.00 -0.02 0.01 0.01 80 6 -0.01 0.02 0.00 -0.01 0.00 0.01 0.01 -0.02 0.00 81 1 -0.01 0.02 0.00 -0.01 0.00 0.01 0.01 -0.02 0.01 82 1 0.00 0.01 0.00 -0.02 0.01 0.02 0.00 -0.01 0.00 83 1 0.00 0.02 0.00 0.00 -0.02 0.03 0.00 -0.02 0.01 84 13 -0.03 -0.04 -0.07 -0.05 -0.05 0.04 0.11 0.03 -0.08 85 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 86 1 0.10 -0.04 -0.01 0.00 -0.01 0.00 -0.05 0.02 0.02 87 1 0.02 0.04 0.09 0.00 0.01 0.01 -0.02 -0.01 -0.02 88 1 0.05 0.01 0.05 0.00 0.00 -0.01 -0.03 0.01 0.00 89 6 -0.02 -0.03 0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 90 1 -0.03 -0.07 0.02 -0.03 -0.05 0.04 0.01 0.04 -0.01 91 1 -0.03 -0.04 0.01 0.00 -0.01 0.01 0.04 0.04 -0.02 92 1 -0.04 0.00 0.00 -0.04 0.00 -0.03 0.03 -0.01 -0.03 93 1 -0.01 0.03 -0.07 0.01 0.02 0.00 -0.01 -0.01 0.06 94 1 0.01 -0.02 0.02 0.01 -0.01 0.02 0.00 0.02 -0.01 58 59 60 A A A Frequencies -- 417.2881 437.6735 446.1054 Red. masses -- 3.3794 3.8259 4.0382 Frc consts -- 0.3467 0.4318 0.4735 IR Inten -- 7.5059 15.1209 16.5733 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 3 8 0.04 0.01 0.02 0.04 0.00 0.03 -0.09 0.00 -0.11 4 8 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.03 0.03 5 6 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 0.03 -0.06 6 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.04 -0.02 0.04 7 6 0.00 0.01 -0.01 0.00 0.01 -0.02 0.02 -0.02 0.06 8 1 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.04 9 6 0.01 0.02 -0.02 0.01 0.02 -0.02 0.00 -0.05 0.07 10 6 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 -0.02 11 1 0.02 0.00 0.00 0.01 -0.01 0.01 -0.02 0.07 -0.02 12 6 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.07 13 6 0.00 -0.02 -0.02 -0.01 -0.02 -0.02 0.01 0.06 0.06 14 1 0.00 -0.03 -0.05 -0.02 -0.04 -0.05 0.04 0.12 0.13 15 1 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.11 0.07 16 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 18 1 0.02 -0.03 0.00 0.01 -0.03 0.00 -0.03 0.10 -0.03 19 6 -0.01 0.03 -0.01 -0.01 0.04 -0.02 0.01 -0.11 0.03 20 1 -0.01 0.01 0.01 0.00 0.03 0.00 0.00 -0.07 -0.03 21 1 -0.02 0.03 -0.01 -0.01 0.05 -0.01 0.03 -0.17 0.04 22 1 -0.01 0.04 -0.02 -0.01 0.05 -0.01 0.01 -0.12 0.01 23 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.01 24 1 0.03 0.01 -0.01 0.03 0.01 0.00 -0.10 -0.04 -0.02 25 1 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.01 -0.01 0.06 26 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 27 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 28 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.01 0.03 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 31 1 0.01 0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.00 32 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 0.00 33 1 0.01 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.03 -0.05 34 1 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.05 0.02 35 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 36 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.02 0.05 37 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 38 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 -0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 41 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 42 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 43 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 44 1 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.09 0.02 45 1 0.01 0.01 0.02 0.00 0.00 0.01 0.00 -0.04 -0.05 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 47 1 0.00 0.00 0.02 -0.01 0.00 0.01 0.03 0.02 -0.08 48 1 0.01 0.01 0.01 0.00 0.01 0.01 -0.06 -0.07 -0.03 49 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 50 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 51 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 52 6 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.03 0.00 -0.01 53 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 54 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 56 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.02 0.01 0.01 57 6 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 0.00 -0.02 58 1 -0.02 -0.02 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.03 59 1 -0.03 -0.02 -0.02 -0.02 0.00 -0.01 -0.02 0.01 -0.02 60 1 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.03 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 62 1 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 0.00 63 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 64 1 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.01 65 8 0.02 -0.07 0.00 0.07 -0.03 -0.05 0.12 0.08 -0.06 66 6 0.00 0.05 -0.05 -0.03 0.06 -0.03 -0.01 -0.04 0.10 67 6 -0.07 0.08 -0.06 -0.07 0.04 -0.04 -0.01 -0.09 0.05 68 8 -0.02 -0.04 0.04 -0.01 -0.04 0.01 -0.03 0.00 -0.05 69 8 -0.07 0.12 -0.06 -0.07 0.04 -0.04 -0.10 -0.07 0.00 70 6 0.09 -0.04 0.06 0.05 -0.04 0.11 -0.07 -0.01 0.03 71 6 0.07 -0.06 0.03 0.05 0.09 0.03 0.02 0.06 0.00 72 8 -0.08 0.01 0.04 0.07 0.11 -0.04 -0.04 0.07 0.07 73 8 0.08 -0.09 -0.02 -0.07 0.13 -0.14 0.01 0.03 -0.09 74 6 0.09 0.03 -0.10 -0.05 -0.13 0.02 0.15 -0.02 -0.03 75 1 0.10 0.05 -0.14 -0.03 -0.18 0.04 0.19 -0.05 -0.06 76 6 0.03 0.12 -0.10 -0.09 -0.07 0.15 -0.01 0.10 -0.06 77 1 0.01 0.17 -0.15 -0.04 0.14 0.08 -0.06 0.24 -0.16 78 1 -0.06 0.06 -0.05 -0.12 -0.03 0.31 -0.20 -0.02 0.07 79 1 0.02 0.17 -0.14 -0.14 -0.16 0.28 -0.03 0.21 -0.13 80 6 -0.07 -0.01 0.08 0.10 -0.06 -0.04 0.04 -0.13 0.04 81 1 -0.12 -0.03 0.14 0.13 0.00 -0.11 0.07 -0.28 0.10 82 1 -0.30 0.17 0.12 0.29 -0.20 -0.04 -0.14 -0.04 -0.02 83 1 -0.01 -0.24 0.25 0.06 0.09 -0.16 -0.01 -0.22 0.06 84 13 0.03 0.00 0.04 0.01 -0.02 0.03 0.03 0.03 0.00 85 6 0.03 0.01 0.00 0.02 0.03 0.05 -0.02 0.03 0.08 86 1 0.08 -0.07 0.00 0.11 -0.06 0.02 0.00 0.08 0.04 87 1 0.04 0.06 0.09 0.01 0.08 0.17 -0.02 0.01 0.03 88 1 0.03 0.01 -0.01 0.04 0.02 0.08 -0.03 0.07 0.14 89 6 -0.08 -0.12 0.07 -0.01 -0.13 0.01 0.04 -0.01 -0.03 90 1 -0.12 -0.32 0.13 -0.02 -0.34 0.04 0.04 0.03 -0.04 91 1 -0.19 -0.22 0.10 -0.06 -0.05 -0.07 0.10 0.11 -0.09 92 1 -0.23 0.09 0.03 -0.09 -0.10 -0.10 0.10 -0.16 -0.07 93 1 0.10 0.11 -0.05 0.03 0.11 -0.02 -0.11 -0.09 0.13 94 1 0.02 -0.07 0.12 -0.02 -0.07 0.18 -0.13 -0.02 0.09 61 62 63 A A A Frequencies -- 456.0469 461.7672 465.0510 Red. masses -- 3.7031 3.9859 5.7205 Frc consts -- 0.4538 0.5008 0.7289 IR Inten -- 18.3310 18.8783 41.1375 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.03 -0.07 -0.04 0.05 -0.10 -0.02 -0.02 -0.04 2 7 0.01 0.04 0.11 0.00 0.04 0.14 0.00 0.02 0.11 3 8 -0.08 0.02 -0.08 0.10 -0.01 0.14 -0.02 0.03 0.05 4 8 0.01 -0.05 -0.07 -0.02 -0.05 -0.04 0.06 0.09 0.24 5 6 -0.02 0.02 -0.07 0.03 -0.06 0.06 0.00 0.01 0.01 6 6 0.05 -0.03 0.02 -0.02 -0.01 -0.05 0.01 0.02 -0.01 7 6 0.01 -0.03 0.06 -0.04 0.00 -0.05 0.00 0.01 -0.01 8 1 -0.02 -0.02 0.06 -0.06 -0.02 0.00 -0.01 0.02 -0.02 9 6 0.00 -0.05 0.08 0.01 0.04 -0.06 -0.02 0.00 0.00 10 6 0.00 0.00 -0.02 0.02 -0.01 0.03 0.00 -0.01 0.00 11 1 0.00 0.09 -0.03 0.03 -0.08 0.03 0.01 -0.02 0.00 12 6 -0.02 0.00 -0.07 -0.02 -0.01 0.08 0.01 -0.01 0.01 13 6 0.01 0.05 0.04 -0.02 -0.04 -0.07 0.00 -0.01 0.00 14 1 0.04 0.11 0.13 -0.05 -0.08 -0.10 -0.01 -0.03 -0.01 15 1 0.00 0.10 0.05 -0.03 -0.06 -0.08 -0.01 -0.03 -0.03 16 6 0.01 0.02 -0.03 0.00 0.03 -0.06 -0.01 -0.04 -0.02 17 6 -0.02 0.07 0.08 -0.01 0.09 0.09 -0.05 0.00 0.08 18 1 -0.04 0.09 -0.05 0.00 -0.06 -0.02 0.01 -0.02 0.04 19 6 0.01 -0.11 0.04 -0.01 0.09 -0.03 0.00 0.01 0.01 20 1 0.00 -0.08 -0.03 0.00 0.05 0.03 0.01 0.01 0.01 21 1 0.03 -0.18 0.05 -0.03 0.14 -0.03 0.01 0.03 0.00 22 1 0.01 -0.12 0.01 -0.02 0.11 -0.01 0.02 -0.01 0.03 23 6 -0.09 0.00 -0.02 -0.09 0.06 0.01 -0.02 0.00 -0.01 24 1 -0.27 0.00 -0.04 -0.22 0.14 0.00 -0.03 0.02 -0.01 25 1 -0.05 -0.02 0.15 -0.06 0.02 0.12 -0.01 0.00 0.00 26 6 0.02 -0.08 0.01 0.02 -0.09 -0.01 0.00 -0.02 0.00 27 1 -0.07 -0.20 0.02 -0.10 -0.25 0.02 -0.02 -0.05 0.00 28 1 0.13 -0.08 0.11 0.17 -0.10 0.12 0.01 -0.02 0.04 29 6 0.05 -0.01 -0.04 0.07 -0.02 -0.06 0.03 0.02 -0.01 30 1 0.06 -0.02 -0.08 0.07 -0.03 -0.09 0.03 0.02 -0.02 31 1 0.05 0.04 0.00 0.07 0.04 -0.01 0.03 0.04 0.01 32 6 0.04 0.03 -0.04 0.05 0.03 -0.08 0.03 0.03 -0.03 33 1 -0.01 0.06 -0.12 -0.01 0.05 -0.15 0.01 0.07 -0.15 34 1 0.04 0.11 0.01 0.06 0.11 -0.04 0.01 0.13 0.04 35 1 0.01 0.00 -0.07 0.01 0.00 -0.12 0.00 -0.04 -0.06 36 1 -0.05 0.07 0.12 -0.04 0.09 0.14 -0.07 -0.02 0.15 37 6 -0.03 0.02 0.01 -0.03 0.01 0.02 -0.05 0.02 0.01 38 1 -0.13 0.02 -0.03 -0.14 0.01 -0.03 -0.08 0.07 -0.04 39 1 0.02 -0.03 -0.02 0.05 -0.05 -0.01 -0.05 0.03 0.00 40 6 0.02 -0.01 -0.01 0.03 -0.03 0.01 0.05 -0.02 -0.01 41 1 0.04 -0.01 -0.03 0.07 -0.03 -0.02 0.08 -0.01 -0.04 42 1 0.03 -0.01 -0.02 0.03 -0.01 -0.01 0.06 0.00 -0.04 43 6 0.02 -0.05 0.03 0.03 -0.08 0.04 0.04 -0.07 0.04 44 1 0.01 -0.15 0.06 0.02 -0.20 0.08 0.04 -0.15 0.07 45 1 0.02 -0.04 -0.06 0.02 -0.07 -0.07 0.04 -0.06 -0.04 46 6 0.00 -0.04 0.00 -0.01 -0.06 0.01 -0.02 0.02 -0.02 47 1 0.10 -0.02 -0.11 0.10 -0.02 -0.11 0.04 0.10 -0.18 48 1 -0.10 -0.15 -0.03 -0.13 -0.17 -0.03 -0.14 -0.13 -0.06 49 6 -0.02 -0.04 -0.01 -0.01 -0.04 -0.01 0.04 0.10 0.04 50 6 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.11 0.01 51 1 -0.05 0.03 -0.05 -0.03 0.04 -0.06 0.11 0.07 0.06 52 6 0.02 0.04 0.02 0.00 0.04 0.04 -0.17 -0.02 -0.08 53 6 0.00 0.04 0.03 -0.01 0.03 0.04 -0.04 -0.04 -0.06 54 1 -0.01 0.03 0.05 -0.05 0.02 0.08 0.03 0.03 0.02 55 6 0.02 0.01 0.00 0.05 0.02 -0.04 0.03 -0.08 -0.07 56 6 0.00 -0.03 -0.04 0.00 -0.02 -0.06 0.11 0.04 0.13 57 6 0.04 -0.01 0.03 0.04 -0.01 0.03 -0.20 0.00 -0.17 58 1 0.08 -0.04 0.07 0.09 -0.02 0.06 -0.17 0.02 -0.19 59 1 0.00 -0.04 -0.02 0.02 -0.03 -0.01 -0.15 0.02 -0.15 60 1 0.04 -0.03 0.03 0.03 -0.03 0.00 -0.23 0.00 -0.23 61 6 -0.02 0.03 -0.01 -0.02 0.03 -0.01 0.02 -0.13 -0.03 62 1 -0.05 0.05 0.00 -0.05 0.01 -0.01 0.03 -0.22 -0.04 63 1 -0.06 -0.02 -0.04 -0.07 -0.02 -0.01 0.04 -0.09 0.04 64 1 -0.04 0.08 0.01 -0.04 0.11 0.03 0.03 -0.14 0.01 65 8 -0.07 -0.03 0.07 0.05 0.02 -0.07 -0.04 -0.04 0.03 66 6 0.05 -0.02 -0.03 -0.05 0.04 -0.01 -0.01 0.02 -0.01 67 6 0.01 0.03 -0.02 -0.02 -0.01 0.00 0.00 0.02 -0.01 68 8 0.00 0.01 0.02 -0.01 -0.02 0.00 0.01 -0.01 0.01 69 8 0.00 0.08 -0.02 0.02 -0.07 0.02 0.04 0.01 0.00 70 6 0.07 -0.01 0.02 -0.05 0.01 -0.02 0.02 0.02 -0.02 71 6 0.03 -0.02 0.01 -0.03 0.01 -0.01 0.00 -0.02 0.00 72 8 0.03 0.00 -0.04 -0.02 -0.01 0.03 0.01 -0.02 -0.02 73 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.03 74 6 -0.08 -0.02 -0.01 0.05 0.02 0.02 -0.05 0.00 -0.01 75 1 -0.10 -0.02 0.01 0.06 0.02 0.01 -0.07 0.01 0.00 76 6 -0.01 -0.05 0.05 0.01 0.03 -0.03 0.00 -0.03 0.02 77 1 0.03 -0.05 0.08 -0.02 0.01 -0.04 0.03 -0.05 0.05 78 1 0.07 0.02 0.04 -0.04 -0.02 -0.04 0.07 0.02 -0.01 79 1 -0.02 -0.13 0.14 0.02 0.08 -0.10 0.00 -0.08 0.06 80 6 -0.01 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.05 0.00 81 1 -0.04 0.17 -0.05 0.03 -0.11 0.03 -0.05 0.13 -0.02 82 1 0.10 0.01 0.03 -0.05 -0.01 -0.03 0.03 0.04 0.03 83 1 0.03 0.09 -0.01 -0.03 -0.04 -0.01 0.01 0.05 0.02 84 13 0.03 0.08 0.03 -0.04 -0.02 0.01 0.10 -0.02 -0.12 85 6 0.01 -0.03 -0.08 -0.01 0.03 0.06 0.00 0.00 0.01 86 1 -0.07 0.01 -0.03 0.08 -0.03 0.02 0.01 -0.03 0.02 87 1 0.03 -0.06 -0.14 -0.04 0.06 0.16 -0.01 0.01 0.04 88 1 -0.01 -0.04 -0.14 0.02 0.02 0.12 0.00 -0.01 -0.01 89 6 -0.03 -0.05 0.03 0.02 0.04 -0.02 -0.01 0.02 0.00 90 1 -0.05 -0.16 0.07 0.04 0.13 -0.05 -0.01 0.02 0.01 91 1 -0.08 -0.10 0.04 0.05 0.07 -0.03 -0.02 -0.02 0.02 92 1 -0.12 0.06 -0.01 0.08 -0.04 0.01 -0.02 0.06 0.02 93 1 0.09 -0.01 -0.05 -0.07 0.04 0.01 0.02 0.04 -0.01 94 1 0.05 -0.02 0.04 -0.03 0.02 -0.05 0.04 0.03 -0.04 64 65 66 A A A Frequencies -- 485.9653 492.7105 501.0964 Red. masses -- 3.4214 3.1620 3.6788 Frc consts -- 0.4761 0.4523 0.5443 IR Inten -- 27.6067 5.1969 15.2144 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.01 0.12 -0.03 0.02 -0.05 0.03 2 7 0.00 0.01 0.02 -0.04 -0.09 -0.11 0.01 0.03 0.01 3 8 0.02 0.01 0.03 -0.02 -0.03 0.03 -0.04 0.01 -0.02 4 8 -0.02 0.00 0.02 0.02 0.05 0.05 0.03 -0.01 -0.02 5 6 0.01 0.01 0.03 -0.01 -0.06 -0.02 -0.02 -0.01 -0.06 6 6 -0.01 0.02 0.01 0.03 -0.08 -0.03 0.04 -0.03 -0.04 7 6 -0.01 0.00 -0.03 -0.02 -0.06 0.03 0.01 0.03 0.07 8 1 -0.01 0.01 -0.06 -0.04 -0.08 0.09 -0.01 0.01 0.15 9 6 -0.01 -0.01 -0.04 0.01 0.00 0.03 0.02 0.04 0.08 10 6 -0.01 -0.02 0.00 0.02 0.02 0.00 0.04 0.05 0.03 11 1 -0.02 -0.06 0.00 0.04 0.04 -0.01 0.08 0.14 0.00 12 6 0.01 0.00 0.03 -0.05 0.02 -0.01 -0.06 -0.02 -0.04 13 6 0.00 -0.02 0.01 -0.02 0.02 -0.04 -0.01 0.03 -0.04 14 1 -0.01 -0.05 -0.04 0.00 0.07 0.06 0.00 0.08 0.06 15 1 0.01 -0.04 0.00 -0.04 0.07 -0.04 -0.04 0.07 -0.06 16 6 -0.01 -0.01 -0.01 0.02 0.12 0.03 0.01 -0.05 0.02 17 6 -0.01 0.00 0.01 0.07 0.04 -0.08 -0.02 -0.03 0.02 18 1 0.03 -0.04 0.05 -0.06 0.06 -0.14 -0.06 0.06 -0.11 19 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 20 1 0.01 0.00 0.04 -0.02 -0.02 -0.04 -0.03 0.01 -0.08 21 1 -0.01 0.08 -0.01 0.00 -0.09 0.01 0.01 -0.14 0.02 22 1 0.01 0.02 0.03 -0.01 -0.02 -0.03 -0.02 -0.02 -0.06 23 6 0.01 0.01 0.01 -0.09 0.07 -0.01 -0.01 -0.07 -0.03 24 1 0.03 0.03 0.01 -0.22 0.07 -0.02 0.01 -0.11 -0.03 25 1 0.01 0.02 -0.01 -0.05 0.02 0.13 -0.01 -0.10 -0.04 26 6 0.00 0.00 0.00 0.05 -0.04 0.02 0.01 0.00 0.00 27 1 -0.01 0.00 0.00 -0.04 -0.18 0.04 0.04 0.03 -0.02 28 1 -0.01 0.00 0.00 0.21 -0.06 0.09 -0.04 0.01 -0.02 29 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.00 -0.05 -0.05 0.01 0.01 -0.01 31 1 0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 -0.01 32 6 0.00 0.00 0.00 -0.02 -0.02 0.04 0.00 0.01 0.01 33 1 0.01 0.01 -0.02 -0.05 -0.08 0.21 -0.01 0.03 -0.06 34 1 0.00 0.01 0.00 0.01 -0.13 -0.06 -0.02 0.06 0.06 35 1 0.00 0.00 -0.01 0.01 0.09 0.08 0.02 -0.03 0.02 36 1 -0.01 0.00 0.03 0.14 0.09 -0.25 -0.04 -0.04 0.05 37 6 -0.01 0.00 0.00 0.09 -0.03 0.01 -0.03 0.02 -0.01 38 1 -0.02 0.01 -0.01 0.08 -0.10 0.05 0.00 0.04 -0.02 39 1 -0.01 0.00 0.00 0.14 -0.08 0.00 -0.06 0.05 -0.01 40 6 0.01 -0.01 0.00 0.00 -0.01 0.03 -0.01 0.02 -0.02 41 1 0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.01 0.02 -0.03 42 1 0.01 -0.01 -0.01 -0.01 -0.03 0.05 0.00 0.01 -0.03 43 6 0.01 -0.01 0.01 0.00 0.04 -0.01 0.00 0.02 0.00 44 1 0.01 -0.03 0.01 0.04 0.20 -0.07 -0.01 -0.01 0.01 45 1 0.01 -0.01 -0.01 0.03 0.01 0.17 -0.01 0.02 -0.02 46 6 0.00 0.00 -0.01 -0.05 -0.05 0.07 0.02 0.03 -0.02 47 1 0.02 0.01 -0.04 -0.19 -0.11 0.25 0.03 0.03 -0.02 48 1 -0.02 -0.04 -0.02 0.12 0.12 0.13 -0.01 0.04 -0.03 49 6 0.01 0.01 0.00 -0.02 -0.02 0.06 0.02 0.02 -0.03 50 6 0.01 0.00 0.00 0.02 0.07 -0.02 -0.02 -0.01 0.01 51 1 0.02 0.00 0.00 0.03 0.08 -0.05 -0.04 -0.02 0.05 52 6 -0.01 -0.01 0.01 -0.03 0.04 -0.02 0.00 0.00 -0.02 53 6 0.00 0.00 0.00 -0.04 0.01 0.04 0.03 0.00 -0.01 54 1 -0.01 -0.01 -0.01 -0.08 0.01 0.16 0.08 0.02 -0.05 55 6 0.01 0.01 -0.01 0.07 -0.02 -0.08 -0.03 -0.03 0.06 56 6 0.00 0.01 0.00 0.06 -0.01 0.00 0.00 0.00 0.01 57 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.01 -0.01 -0.01 58 1 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.01 59 1 0.02 0.01 0.01 -0.06 -0.03 -0.06 -0.02 -0.01 -0.01 60 1 -0.01 0.01 -0.02 -0.03 -0.02 -0.03 0.00 -0.01 0.01 61 6 0.00 0.00 0.00 -0.02 -0.05 -0.03 0.00 0.00 0.00 62 1 0.00 -0.02 0.00 -0.06 -0.11 -0.03 0.02 0.08 0.01 63 1 0.00 0.01 0.02 -0.06 -0.09 -0.01 0.02 0.00 -0.04 64 1 0.00 0.01 0.02 -0.04 0.05 0.04 0.01 -0.05 -0.05 65 8 -0.11 -0.01 0.08 -0.01 -0.03 0.00 0.00 -0.09 -0.02 66 6 0.08 -0.08 -0.02 -0.01 0.01 -0.01 -0.06 0.13 -0.11 67 6 0.05 0.04 0.05 0.00 0.02 0.00 -0.05 0.07 -0.09 68 8 0.06 0.09 0.00 0.02 0.01 0.00 -0.01 -0.07 0.04 69 8 -0.05 0.08 0.03 0.01 0.00 0.01 0.11 -0.05 0.00 70 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.03 0.00 -0.05 71 6 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.02 -0.03 72 8 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.02 73 8 -0.10 0.10 -0.02 -0.02 0.02 0.00 -0.08 0.07 0.04 74 6 0.12 0.06 0.13 0.02 0.01 0.03 0.06 0.08 0.15 75 1 0.17 0.01 0.09 0.02 0.01 0.02 0.09 0.06 0.12 76 6 0.00 0.04 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.03 77 1 -0.12 -0.04 -0.08 -0.02 -0.02 -0.01 -0.10 -0.16 -0.01 78 1 -0.14 -0.09 -0.05 -0.02 -0.02 -0.02 -0.05 -0.08 -0.11 79 1 0.06 0.21 -0.25 0.01 0.03 -0.04 0.08 0.14 -0.22 80 6 0.06 -0.12 -0.01 0.01 -0.02 0.00 0.03 -0.05 -0.01 81 1 0.22 -0.41 0.03 0.04 -0.07 0.00 0.17 -0.29 0.00 82 1 -0.02 -0.17 -0.16 0.00 -0.03 -0.03 0.00 -0.12 -0.14 83 1 -0.11 -0.02 -0.18 -0.02 0.00 -0.03 -0.13 0.06 -0.18 84 13 -0.02 0.00 -0.06 0.01 0.03 0.01 0.04 0.02 0.06 85 6 0.05 -0.05 -0.14 0.00 0.00 0.00 0.00 0.01 0.04 86 1 -0.08 0.06 -0.09 0.02 -0.02 -0.01 0.12 -0.14 0.02 87 1 0.11 -0.11 -0.32 0.00 0.01 0.02 -0.07 0.09 0.27 88 1 -0.02 0.00 -0.19 0.01 0.00 0.00 0.07 -0.07 0.04 89 6 0.00 -0.08 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 90 1 0.00 -0.16 0.02 0.00 -0.01 0.00 0.01 0.04 -0.02 91 1 -0.03 -0.07 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 92 1 -0.03 -0.06 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.00 93 1 0.09 -0.11 -0.08 0.01 0.02 -0.01 0.06 0.21 -0.08 94 1 0.01 -0.09 0.04 0.01 0.00 -0.01 0.10 -0.01 -0.12 67 68 69 A A A Frequencies -- 507.3411 516.3388 524.5911 Red. masses -- 4.0392 3.5645 3.6423 Frc consts -- 0.6126 0.5599 0.5906 IR Inten -- 6.8563 14.8792 3.6822 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.02 -0.03 0.01 -0.07 0.05 0.00 0.05 -0.02 2 7 0.01 0.01 0.00 0.01 0.12 0.01 -0.01 -0.06 -0.01 3 8 -0.03 0.02 -0.07 0.00 0.03 -0.04 -0.01 0.01 -0.06 4 8 0.02 0.02 -0.01 0.01 0.00 -0.01 0.00 0.02 0.00 5 6 0.00 0.09 0.02 0.01 0.05 0.00 0.01 0.08 0.03 6 6 -0.11 0.07 0.14 0.12 0.07 -0.03 0.21 0.07 0.00 7 6 0.05 -0.04 -0.10 -0.05 0.07 0.02 -0.10 -0.01 -0.03 8 1 0.19 0.02 -0.30 -0.18 0.09 0.03 -0.32 0.06 -0.08 9 6 -0.07 -0.10 -0.07 0.01 -0.01 -0.01 -0.01 -0.08 -0.09 10 6 -0.11 -0.06 -0.09 0.05 -0.02 -0.01 0.03 -0.06 -0.11 11 1 -0.25 -0.12 -0.02 0.16 -0.02 -0.06 0.21 -0.14 -0.17 12 6 0.19 0.05 -0.06 -0.12 -0.01 0.06 -0.20 0.05 0.11 13 6 0.05 -0.03 0.14 0.01 0.00 0.03 0.04 -0.02 0.12 14 1 0.05 -0.09 -0.08 -0.03 -0.03 0.10 -0.02 -0.06 0.24 15 1 0.16 -0.08 0.23 -0.10 -0.04 -0.10 -0.13 -0.09 -0.09 16 6 -0.02 0.03 -0.05 0.02 -0.06 0.01 0.00 0.06 -0.02 17 6 0.03 0.03 -0.01 0.04 0.01 0.03 -0.01 0.02 -0.02 18 1 0.14 -0.07 0.21 -0.01 -0.02 0.14 0.00 -0.05 0.29 19 6 0.01 -0.03 0.03 0.01 0.00 0.01 0.01 -0.02 0.02 20 1 0.06 -0.04 0.09 0.01 -0.02 0.05 0.03 -0.08 0.13 21 1 0.03 0.11 -0.01 -0.01 0.04 0.01 -0.02 0.12 0.00 22 1 0.06 -0.09 0.12 0.00 0.02 0.02 0.01 0.00 0.08 23 6 0.06 0.07 0.03 0.03 -0.08 0.00 -0.01 0.05 0.00 24 1 -0.04 0.03 0.02 0.25 -0.03 0.03 0.20 0.18 0.03 25 1 0.05 0.21 0.13 0.00 -0.14 -0.22 -0.03 -0.07 -0.23 26 6 -0.06 0.02 -0.01 -0.02 0.02 0.00 0.02 -0.03 0.00 27 1 -0.06 0.04 0.01 0.04 0.11 -0.02 -0.02 -0.09 0.01 28 1 -0.06 0.01 -0.02 -0.13 0.03 -0.05 0.09 -0.03 0.04 29 6 -0.02 0.01 0.01 -0.02 0.01 0.01 0.01 -0.02 -0.02 30 1 -0.02 0.01 0.06 -0.03 0.01 0.03 0.01 -0.03 -0.03 31 1 0.03 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.01 -0.01 32 6 0.01 -0.01 -0.04 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51 1 -0.02 0.07 -0.05 0.12 0.10 -0.19 -0.11 -0.03 0.11 52 6 0.00 0.06 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 53 6 -0.02 0.03 0.03 -0.07 0.00 0.07 0.04 0.02 -0.03 54 1 -0.04 0.04 0.11 -0.20 -0.04 0.26 0.12 0.06 -0.10 55 6 0.04 -0.03 -0.03 0.13 0.03 -0.15 -0.07 -0.04 0.09 56 6 0.03 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 57 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 58 1 0.04 -0.03 0.04 0.03 -0.02 0.04 0.01 -0.01 0.01 59 1 -0.05 -0.04 -0.05 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 60 1 0.02 -0.03 0.02 0.03 -0.02 0.03 0.00 -0.01 0.00 61 6 -0.03 -0.04 -0.03 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 62 1 -0.06 -0.04 -0.03 -0.10 -0.20 -0.04 0.05 0.12 0.00 63 1 -0.06 -0.08 -0.05 -0.10 -0.09 0.03 0.04 0.00 -0.07 64 1 -0.04 0.03 0.00 -0.05 0.15 0.12 0.01 -0.11 -0.11 65 8 0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 66 6 -0.03 0.07 -0.04 0.00 0.01 0.00 0.00 0.02 0.00 67 6 -0.03 0.03 -0.05 0.00 0.00 -0.01 -0.01 0.01 -0.01 68 8 -0.01 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 69 8 0.06 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 70 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 71 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 72 8 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 8 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.01 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.01 75 1 0.02 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 76 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.04 -0.07 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 78 1 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 79 1 0.03 0.04 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 80 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.06 -0.10 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 82 1 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 83 1 -0.05 0.03 -0.07 0.00 0.00 -0.01 -0.01 0.01 -0.01 84 13 0.00 -0.01 0.04 -0.01 -0.03 0.00 -0.01 -0.03 0.01 85 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 86 1 0.06 -0.08 0.03 0.00 -0.01 0.01 0.01 -0.02 0.01 87 1 -0.04 0.06 0.17 0.00 0.00 0.01 -0.01 0.02 0.04 88 1 0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 89 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 91 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 93 1 0.03 0.13 -0.02 0.00 0.01 0.00 0.01 0.03 0.01 94 1 0.05 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 70 71 72 A A A Frequencies -- 526.3750 547.7709 570.0156 Red. masses -- 3.7818 6.5056 4.8866 Frc consts -- 0.6174 1.1501 0.9355 IR Inten -- 23.0150 24.6012 46.3252 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.04 0.03 -0.01 0.01 0.00 0.01 -0.03 0.02 2 7 0.03 0.05 0.01 0.00 -0.02 0.00 0.01 0.03 0.00 3 8 0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.04 -0.11 0.03 4 8 0.04 0.06 -0.01 0.09 -0.02 -0.03 0.01 -0.01 -0.01 5 6 0.00 -0.03 0.01 0.00 -0.03 0.03 -0.02 -0.10 0.05 6 6 -0.02 -0.02 -0.02 0.01 -0.03 0.00 0.09 -0.17 0.11 7 6 0.01 0.01 0.01 -0.01 -0.04 -0.02 -0.01 -0.20 -0.02 8 1 0.04 -0.01 0.05 0.00 -0.05 0.00 0.04 -0.24 0.05 9 6 0.00 0.04 0.01 -0.02 0.01 -0.02 -0.08 0.10 -0.09 10 6 0.01 0.02 0.04 0.01 0.00 0.00 -0.01 0.05 -0.10 11 1 0.01 0.02 0.04 0.02 -0.04 0.00 0.06 -0.04 -0.12 12 6 0.02 -0.02 0.01 0.01 0.01 0.03 -0.02 0.04 -0.02 13 6 -0.01 0.00 -0.04 0.00 0.00 0.01 0.08 0.01 0.22 14 1 -0.01 0.01 -0.04 0.01 0.01 0.03 0.12 0.11 0.38 15 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.05 0.09 0.23 16 6 0.00 -0.02 0.00 0.00 0.03 -0.02 0.01 -0.06 0.02 17 6 0.00 0.00 0.01 0.02 0.02 -0.01 -0.02 -0.05 0.02 18 1 -0.02 0.01 -0.06 -0.01 0.00 0.00 -0.01 0.07 0.07 19 6 -0.01 0.03 -0.02 -0.01 0.04 -0.03 -0.06 0.22 -0.18 20 1 -0.01 0.04 -0.04 0.00 0.04 -0.03 -0.07 0.27 -0.24 21 1 0.00 0.00 -0.01 -0.01 0.05 -0.03 -0.04 0.17 -0.18 22 1 -0.01 0.03 -0.03 0.00 0.03 -0.02 -0.05 0.19 -0.19 23 6 0.02 -0.03 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 24 1 0.05 -0.05 0.02 0.03 0.05 0.01 -0.01 -0.05 -0.01 25 1 0.02 -0.02 -0.01 0.00 0.04 -0.02 0.00 -0.04 0.00 26 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 27 1 0.03 0.07 -0.01 -0.03 -0.02 0.00 0.03 0.02 -0.01 28 1 -0.07 0.02 -0.04 0.00 -0.01 0.00 -0.03 0.00 -0.01 29 6 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 30 1 -0.01 0.01 0.01 0.00 -0.01 0.01 0.02 0.02 -0.02 31 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 -0.01 32 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.02 33 1 0.01 0.01 -0.02 0.01 -0.02 0.02 0.00 0.03 -0.07 34 1 -0.01 0.01 0.01 0.02 -0.03 -0.05 -0.02 0.07 0.08 35 1 0.00 -0.01 0.00 0.00 0.01 -0.02 0.01 -0.05 0.01 36 1 -0.03 -0.01 0.06 0.02 0.02 -0.03 -0.03 -0.06 0.06 37 6 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.01 38 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 0.04 -0.01 39 1 -0.02 0.01 0.01 0.03 -0.03 0.01 -0.07 0.05 0.01 40 6 -0.03 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 41 1 -0.03 0.01 0.00 0.03 -0.02 0.02 -0.01 0.01 -0.02 42 1 -0.04 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.02 43 6 -0.03 0.01 -0.03 -0.01 -0.03 0.00 -0.01 0.02 -0.02 44 1 -0.07 -0.06 -0.01 0.01 0.00 -0.01 -0.03 -0.02 -0.01 45 1 -0.04 0.03 -0.12 -0.01 -0.03 0.03 0.00 0.02 -0.07 46 6 0.05 0.00 0.03 -0.03 0.01 0.00 0.02 0.01 -0.01 47 1 0.06 -0.09 0.18 -0.03 0.04 -0.06 0.04 0.02 -0.04 48 1 0.06 0.18 0.06 -0.02 -0.06 -0.01 0.02 -0.03 -0.02 49 6 0.08 -0.04 -0.08 -0.05 0.03 0.05 -0.02 0.00 0.02 50 6 -0.07 0.13 0.04 0.00 -0.02 -0.01 0.01 0.01 0.00 51 1 -0.25 0.14 0.07 0.07 -0.05 0.03 0.03 0.01 -0.03 52 6 -0.01 0.17 0.02 -0.01 -0.04 -0.09 0.00 0.00 0.00 53 6 0.04 0.10 0.03 0.02 -0.07 0.02 0.00 0.00 0.00 54 1 0.18 0.23 0.11 -0.01 -0.08 0.06 -0.01 0.00 0.01 55 6 0.00 -0.18 0.07 0.03 0.03 0.04 0.01 0.00 -0.02 56 6 0.08 -0.10 -0.01 0.04 0.04 0.03 -0.01 0.00 0.01 57 6 0.04 -0.02 0.03 -0.09 -0.02 -0.08 0.00 0.00 0.00 58 1 0.17 -0.09 0.15 -0.15 -0.01 -0.11 0.00 0.00 0.00 59 1 -0.08 -0.12 -0.11 -0.10 0.00 -0.06 0.00 0.00 0.00 60 1 0.06 -0.09 0.04 -0.07 0.00 -0.03 0.00 0.00 0.00 61 6 -0.08 -0.17 -0.13 0.03 0.08 0.05 0.00 -0.01 0.00 62 1 -0.08 0.06 -0.11 0.02 0.08 0.05 -0.01 -0.03 0.00 63 1 -0.12 -0.29 -0.29 0.03 0.08 0.05 -0.01 -0.01 0.01 64 1 -0.11 -0.15 -0.21 0.03 0.07 0.05 0.00 0.02 0.02 65 8 -0.02 0.11 0.00 0.02 0.38 0.08 -0.01 -0.01 -0.02 66 6 0.03 -0.02 0.00 0.16 0.08 0.01 -0.03 -0.02 -0.01 67 6 0.01 -0.02 0.01 0.00 -0.07 -0.12 0.01 -0.01 0.01 68 8 -0.02 0.01 0.00 -0.19 -0.12 0.07 0.02 0.01 -0.01 69 8 -0.02 0.01 -0.01 0.03 -0.02 -0.13 0.00 0.01 0.01 70 6 -0.01 0.00 0.01 0.05 -0.02 -0.04 0.00 0.00 0.01 71 6 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 72 8 0.00 0.01 0.00 -0.04 -0.01 0.03 0.00 0.00 -0.01 73 8 0.01 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 74 6 0.00 -0.01 -0.01 -0.01 0.03 0.06 0.00 0.00 0.00 75 1 0.00 -0.01 -0.01 0.00 0.02 0.06 0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 77 1 0.01 0.02 0.00 -0.04 -0.08 0.03 0.00 0.00 0.00 78 1 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 79 1 -0.01 -0.01 0.01 0.02 0.02 -0.04 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.01 0.00 0.05 -0.06 -0.01 0.00 0.00 0.00 82 1 0.00 0.01 0.01 0.02 -0.04 -0.04 0.00 0.00 0.00 83 1 0.01 -0.01 0.01 -0.05 0.06 -0.07 0.00 0.00 0.00 84 13 -0.04 -0.01 0.02 0.03 -0.06 0.10 0.04 0.11 0.01 85 6 0.01 -0.02 -0.04 0.00 -0.04 -0.08 0.00 0.00 0.00 86 1 -0.05 0.04 -0.02 -0.32 0.11 0.10 0.03 -0.01 -0.02 87 1 0.01 -0.05 -0.11 -0.11 -0.18 -0.23 0.00 0.02 0.02 88 1 0.00 -0.02 -0.06 0.05 -0.23 -0.31 -0.01 0.03 0.04 89 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 -0.03 -0.07 0.04 -0.01 -0.01 0.01 91 1 0.00 0.00 0.00 -0.01 -0.09 0.04 0.00 0.01 0.00 92 1 0.00 -0.01 0.00 -0.05 0.05 -0.01 -0.01 0.00 -0.02 93 1 -0.01 -0.07 -0.04 0.14 0.01 -0.07 -0.04 -0.02 0.00 94 1 -0.02 -0.01 0.02 0.04 -0.06 -0.02 0.01 0.00 0.00 73 74 75 A A A Frequencies -- 574.2663 590.4476 594.7529 Red. masses -- 4.6535 3.1657 4.0888 Frc consts -- 0.9042 0.6502 0.8522 IR Inten -- 35.9256 6.0274 13.4477 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 7 0.05 -0.03 -0.03 -0.02 0.00 0.00 -0.02 0.01 0.01 3 8 0.01 0.00 0.00 -0.04 0.04 0.06 0.01 -0.01 -0.01 4 8 -0.11 -0.04 0.02 -0.01 0.00 0.01 -0.01 0.03 0.02 5 6 -0.01 -0.01 0.00 0.16 0.00 -0.08 -0.02 0.00 0.02 6 6 0.01 -0.02 -0.01 -0.03 0.00 0.04 -0.01 0.01 -0.01 7 6 0.00 -0.01 0.00 -0.12 -0.01 0.05 0.02 0.01 -0.01 8 1 0.00 -0.02 0.01 -0.45 0.01 0.17 0.07 0.01 -0.03 9 6 0.00 0.00 0.00 0.26 -0.01 -0.11 -0.03 0.00 0.01 10 6 0.01 0.00 0.00 -0.16 0.02 0.02 0.03 -0.01 0.01 11 1 0.03 0.00 -0.01 -0.52 0.06 0.17 0.07 -0.02 0.00 12 6 -0.02 0.01 0.01 0.00 -0.01 -0.05 0.01 -0.01 0.02 13 6 -0.01 0.00 -0.02 0.03 0.01 0.06 -0.01 0.00 -0.02 14 1 -0.01 0.01 0.00 0.04 0.00 -0.03 -0.01 0.00 -0.02 15 1 -0.02 0.00 -0.03 0.11 0.03 0.15 -0.01 -0.02 -0.03 16 6 -0.03 0.03 -0.01 0.02 -0.02 0.03 0.01 -0.01 0.00 17 6 -0.06 -0.04 -0.05 0.01 -0.01 0.01 0.02 0.02 0.02 18 1 -0.02 0.00 -0.03 0.09 0.00 0.02 -0.02 0.00 -0.01 19 6 0.00 -0.01 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.06 -0.18 0.14 0.01 0.03 -0.01 21 1 0.00 -0.02 0.01 -0.09 -0.01 0.04 0.01 0.01 -0.01 22 1 0.00 -0.01 0.00 -0.14 0.24 -0.13 0.02 -0.03 0.02 23 6 0.01 0.03 0.00 -0.04 -0.03 -0.05 0.01 0.00 0.01 24 1 0.02 0.04 0.00 -0.02 -0.06 -0.05 0.01 0.01 0.01 25 1 0.01 0.01 0.00 -0.03 -0.04 -0.05 0.00 0.01 0.01 26 6 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 27 1 0.02 -0.02 0.01 0.00 -0.02 0.00 0.00 0.02 0.01 28 1 0.04 0.00 0.02 0.03 -0.01 0.00 -0.02 0.00 -0.01 29 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 30 1 -0.01 0.00 0.00 0.02 0.01 -0.03 0.00 0.00 -0.01 31 1 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 0.01 0.00 32 6 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 33 1 0.01 -0.01 0.06 -0.03 0.02 -0.03 0.00 0.00 -0.02 34 1 0.02 -0.04 -0.04 -0.02 0.05 0.07 0.00 0.01 0.01 35 1 -0.02 0.07 -0.02 0.02 -0.03 0.03 0.00 -0.02 0.00 36 1 -0.09 -0.01 -0.06 0.02 -0.01 0.01 0.04 0.00 0.02 37 6 -0.07 0.01 0.03 0.02 0.00 -0.02 0.03 0.00 -0.01 38 1 0.10 0.10 0.04 -0.02 -0.01 -0.02 -0.04 -0.04 -0.01 39 1 -0.19 0.09 0.12 0.03 -0.01 -0.04 0.08 -0.04 -0.05 40 6 -0.01 -0.01 0.04 -0.01 0.01 -0.02 0.00 0.00 -0.01 41 1 0.05 -0.01 0.06 -0.01 0.01 -0.03 -0.01 0.00 -0.02 42 1 -0.01 0.05 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 43 6 0.00 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 44 1 -0.02 0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 45 1 -0.01 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 -0.02 46 6 0.09 0.01 -0.02 -0.03 0.01 0.00 -0.03 -0.01 0.01 47 1 0.08 0.06 -0.09 -0.04 0.01 -0.01 -0.03 -0.04 0.04 48 1 0.07 -0.07 -0.04 -0.03 0.01 0.00 -0.03 0.03 0.02 49 6 0.04 0.00 0.06 0.00 0.02 0.00 0.00 -0.01 -0.04 50 6 0.09 0.06 0.03 -0.01 0.00 0.02 -0.03 -0.02 -0.01 51 1 0.17 0.13 -0.13 -0.04 -0.02 0.07 -0.08 -0.03 0.03 52 6 -0.02 0.00 0.16 0.03 0.01 -0.02 0.01 0.01 -0.02 53 6 -0.11 0.11 -0.11 -0.02 0.00 0.00 0.02 -0.02 0.03 54 1 -0.08 0.09 -0.23 -0.05 -0.02 0.03 0.01 -0.02 0.05 55 6 -0.09 0.01 -0.17 -0.02 -0.01 0.00 0.01 0.00 0.03 56 6 -0.13 0.00 0.02 0.01 0.01 -0.02 0.02 -0.01 -0.02 57 6 0.12 0.05 0.13 0.02 0.01 0.02 -0.01 -0.01 -0.01 58 1 0.16 0.09 0.09 -0.01 0.00 0.01 -0.01 -0.02 0.00 59 1 0.23 0.10 0.18 0.00 0.01 0.02 -0.03 -0.02 -0.03 60 1 0.06 0.07 0.01 0.04 0.01 0.05 0.01 -0.02 0.01 61 6 -0.03 -0.14 -0.07 -0.01 -0.02 -0.01 0.01 0.03 0.01 62 1 -0.02 -0.34 -0.09 0.01 -0.02 -0.01 0.00 0.08 0.02 63 1 0.01 -0.04 0.08 0.01 -0.01 -0.01 0.00 0.01 -0.02 64 1 0.00 -0.16 0.00 0.00 -0.05 -0.02 0.00 0.03 -0.01 65 8 0.07 0.03 0.05 0.02 0.01 0.01 0.05 0.00 -0.05 66 6 0.06 0.03 0.05 0.01 0.00 0.02 -0.07 -0.12 0.13 67 6 0.00 -0.04 -0.06 0.01 -0.02 -0.01 0.06 -0.15 0.00 68 8 -0.08 -0.05 0.01 -0.01 -0.01 -0.01 -0.03 0.00 -0.12 69 8 0.03 0.02 -0.07 0.01 0.01 -0.02 0.07 0.17 -0.08 70 6 0.06 0.00 -0.03 0.02 0.01 0.00 0.20 0.07 0.02 71 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.08 0.01 72 8 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.06 -0.05 73 8 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.06 0.00 0.00 74 6 -0.01 0.02 0.04 0.00 0.01 0.01 0.00 0.05 0.09 75 1 0.00 0.02 0.04 0.00 0.01 0.01 0.04 0.03 0.06 76 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 77 1 -0.03 -0.06 0.02 -0.01 -0.02 0.01 -0.07 -0.14 0.03 78 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.06 79 1 0.01 0.01 -0.03 0.01 0.00 -0.01 0.05 0.05 -0.10 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 81 1 0.03 -0.04 -0.01 0.01 -0.01 0.00 0.08 -0.11 -0.01 82 1 0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.01 -0.05 -0.06 83 1 -0.04 0.04 -0.05 -0.01 0.01 -0.02 -0.10 0.08 -0.11 84 13 0.08 0.00 -0.06 0.00 -0.02 -0.01 -0.02 0.01 -0.03 85 6 -0.02 0.01 0.03 -0.01 0.01 0.02 -0.10 0.05 0.14 86 1 -0.13 0.05 0.10 -0.03 0.02 0.02 -0.05 0.09 0.09 87 1 -0.06 -0.03 0.00 -0.01 0.00 0.00 -0.05 0.05 0.08 88 1 0.00 -0.06 -0.06 -0.01 0.00 0.01 -0.13 0.14 0.23 89 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 90 1 -0.03 -0.07 0.03 -0.01 -0.03 0.01 -0.07 -0.26 0.10 91 1 -0.03 -0.07 0.03 -0.02 -0.02 0.01 -0.15 -0.13 0.05 92 1 -0.06 0.08 -0.01 -0.03 0.04 -0.01 -0.23 0.31 -0.07 93 1 0.07 0.05 0.08 -0.01 -0.01 0.03 -0.25 -0.18 0.22 94 1 0.06 -0.02 -0.02 0.03 0.00 -0.01 0.21 0.04 0.01 76 77 78 A A A Frequencies -- 597.9633 606.7996 630.3095 Red. masses -- 3.1599 3.6762 4.4926 Frc consts -- 0.6657 0.7975 1.0516 IR Inten -- 0.7918 18.3878 100.1458 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.02 0.00 0.04 -0.02 -0.05 0.04 2 7 -0.02 -0.01 0.00 0.11 0.02 -0.02 -0.07 -0.01 0.06 3 8 0.01 0.00 0.00 -0.06 -0.05 -0.05 -0.11 -0.11 -0.10 4 8 -0.02 -0.08 0.06 0.05 -0.05 -0.04 -0.07 0.05 0.06 5 6 -0.02 0.00 0.01 0.03 -0.02 0.00 0.01 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.01 -0.05 -0.04 7 6 0.02 0.00 -0.01 -0.05 -0.03 0.02 -0.05 -0.04 0.00 8 1 0.09 0.00 -0.03 -0.16 -0.04 0.09 -0.12 -0.07 0.09 9 6 -0.05 0.00 0.02 0.09 0.00 -0.03 0.06 0.01 -0.03 10 6 0.03 0.00 -0.01 -0.03 0.00 0.05 -0.01 -0.01 0.09 11 1 0.09 -0.01 -0.03 -0.11 -0.03 0.08 -0.06 -0.10 0.12 12 6 0.00 0.00 0.00 -0.01 0.03 0.06 0.03 0.03 0.12 13 6 0.00 0.00 0.00 -0.02 0.00 -0.08 -0.03 -0.01 -0.10 14 1 0.00 0.00 0.01 -0.01 0.01 -0.06 -0.02 0.01 -0.07 15 1 -0.01 0.00 -0.02 -0.02 0.01 -0.07 -0.04 0.00 -0.10 16 6 0.01 -0.01 0.01 -0.06 0.07 -0.08 -0.02 0.00 -0.08 17 6 0.01 0.00 0.01 -0.09 -0.02 -0.07 0.07 0.09 0.05 18 1 -0.01 0.00 0.00 -0.03 0.00 -0.11 -0.05 0.00 -0.14 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.03 -0.01 20 1 0.01 0.04 -0.03 -0.02 -0.08 0.06 -0.01 -0.03 0.04 21 1 0.02 0.01 -0.01 -0.03 -0.03 0.03 -0.02 0.02 0.00 22 1 0.03 -0.04 0.02 -0.04 0.06 -0.03 -0.03 0.08 -0.03 23 6 -0.01 0.00 0.01 0.08 0.04 0.09 0.13 0.04 0.14 24 1 -0.04 0.01 0.00 0.15 0.07 0.10 0.29 0.10 0.16 25 1 -0.01 0.01 0.02 0.06 0.05 0.00 0.08 0.09 -0.03 26 6 0.00 0.00 0.00 -0.01 0.02 0.02 -0.07 0.01 0.00 27 1 -0.01 -0.01 0.00 0.04 0.04 -0.01 0.00 0.09 -0.02 28 1 0.01 0.00 0.00 -0.03 0.02 -0.01 -0.15 0.01 -0.05 29 6 0.01 0.00 0.00 -0.03 0.01 0.01 -0.03 0.01 0.02 30 1 0.01 0.00 -0.01 -0.08 -0.03 0.07 -0.07 -0.01 0.10 31 1 0.00 0.00 -0.01 0.06 -0.01 0.04 0.09 0.00 0.06 32 6 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.01 -0.02 -0.11 33 1 -0.01 0.01 -0.02 0.08 -0.06 0.12 0.10 -0.04 -0.02 34 1 0.00 0.02 0.02 0.05 -0.16 -0.23 0.04 -0.09 -0.18 35 1 0.00 -0.02 0.00 -0.05 0.14 -0.08 -0.03 -0.02 -0.06 36 1 0.03 -0.01 0.00 -0.18 0.02 -0.05 0.16 0.03 0.06 37 6 0.02 0.00 -0.01 -0.11 -0.01 0.08 0.11 0.00 -0.03 38 1 -0.02 -0.02 -0.01 0.14 0.14 0.08 -0.17 -0.18 -0.03 39 1 0.05 -0.02 -0.03 -0.29 0.11 0.22 0.33 -0.16 -0.17 40 6 0.01 0.00 -0.01 0.03 -0.06 0.09 -0.01 0.01 -0.03 41 1 0.00 0.00 -0.02 0.08 -0.06 0.13 -0.04 0.01 -0.07 42 1 0.01 -0.01 -0.01 0.04 0.02 0.04 -0.02 -0.06 0.02 43 6 0.00 0.00 0.00 0.05 -0.03 0.02 -0.02 -0.01 0.02 44 1 0.02 0.01 0.00 -0.05 -0.03 0.02 0.04 -0.02 0.02 45 1 0.01 -0.01 0.03 0.02 -0.01 -0.05 0.00 -0.03 0.06 46 6 -0.03 0.02 -0.02 0.15 0.00 -0.01 -0.10 -0.05 0.03 47 1 -0.04 0.09 -0.14 0.20 0.04 -0.12 -0.11 -0.08 0.08 48 1 -0.06 -0.10 -0.04 0.14 -0.16 -0.04 -0.13 0.05 0.04 49 6 0.02 0.06 0.03 0.00 -0.02 0.09 0.01 -0.01 -0.08 50 6 -0.05 -0.01 0.15 0.00 0.02 0.05 -0.02 -0.04 -0.03 51 1 -0.25 -0.11 0.42 0.01 0.01 0.06 -0.09 -0.04 -0.01 52 6 0.19 0.05 -0.18 0.02 0.03 -0.09 0.00 -0.01 0.03 53 6 -0.15 -0.02 0.03 -0.04 0.00 0.03 0.00 0.01 -0.01 54 1 -0.39 -0.14 0.23 -0.10 -0.02 0.12 0.01 0.00 -0.06 55 6 -0.09 0.00 -0.04 0.02 0.02 -0.01 -0.03 0.01 0.02 56 6 0.08 0.09 -0.11 0.03 0.00 0.00 -0.01 0.00 -0.02 57 6 0.06 0.03 0.03 -0.07 0.00 -0.07 0.04 0.00 0.04 58 1 -0.16 0.00 -0.01 -0.13 -0.02 -0.07 0.06 0.01 0.04 59 1 -0.10 0.02 0.06 -0.13 -0.02 -0.07 0.06 0.00 0.03 60 1 0.19 0.06 0.31 -0.03 0.00 0.02 0.02 0.00 0.01 61 6 0.00 -0.06 -0.03 0.01 0.03 0.01 0.00 0.02 0.01 62 1 0.06 -0.06 -0.03 -0.01 0.02 0.01 0.03 0.05 0.01 63 1 0.10 0.05 -0.01 0.00 0.02 0.01 0.02 0.04 0.01 64 1 0.05 -0.21 -0.08 0.00 0.06 0.03 0.01 -0.02 -0.02 65 8 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.02 -0.03 0.03 66 6 0.00 0.01 0.00 -0.06 -0.03 -0.02 0.03 0.03 0.00 67 6 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.02 -0.01 68 8 0.00 0.00 0.01 0.03 0.02 -0.03 -0.02 -0.01 0.03 69 8 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 -0.03 -0.01 70 6 -0.01 0.00 0.00 0.01 0.01 0.02 -0.02 -0.02 -0.03 71 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 72 8 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.02 73 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 78 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 79 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.01 0.00 -0.01 -0.02 0.04 0.04 0.09 0.10 -0.05 85 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 86 1 0.00 0.00 0.00 0.08 -0.02 -0.05 -0.04 0.00 0.03 87 1 0.00 0.00 0.00 0.02 0.03 0.03 -0.02 -0.01 0.01 88 1 0.01 -0.01 -0.01 -0.02 0.05 0.08 0.02 -0.04 -0.05 89 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 90 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.03 -0.01 91 1 0.01 0.00 0.00 -0.02 0.02 -0.01 0.03 -0.02 0.01 92 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.02 93 1 0.01 0.01 -0.01 -0.09 -0.06 -0.02 0.08 0.07 0.02 94 1 -0.01 0.00 0.00 0.01 0.02 0.01 -0.01 -0.03 -0.03 79 80 81 A A A Frequencies -- 636.1310 660.1683 671.6867 Red. masses -- 4.5352 3.3618 5.1166 Frc consts -- 1.0813 0.8632 1.3601 IR Inten -- 31.0398 25.2543 3.6416 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 -0.01 -0.04 0.04 -0.07 0.01 0.02 0.00 2 7 0.05 0.07 -0.04 0.00 0.02 -0.04 -0.05 0.07 -0.02 3 8 0.03 0.02 0.03 -0.06 -0.08 -0.08 0.00 0.01 0.01 4 8 -0.14 0.15 0.12 0.02 0.00 -0.03 -0.03 0.05 0.04 5 6 -0.01 0.00 -0.01 0.02 0.00 0.05 -0.01 0.00 0.00 6 6 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.00 7 6 0.01 -0.01 0.00 -0.03 -0.01 -0.04 -0.01 -0.03 0.00 8 1 0.02 -0.01 0.00 -0.05 0.00 -0.04 -0.01 -0.03 0.01 9 6 -0.01 0.00 0.01 0.01 -0.03 -0.03 0.01 -0.01 0.00 10 6 0.00 0.01 -0.02 0.01 -0.02 0.05 -0.01 0.02 -0.03 11 1 0.01 0.03 -0.03 -0.02 -0.11 0.08 -0.01 0.02 -0.03 12 6 -0.01 0.00 -0.02 0.04 0.06 0.10 -0.01 0.04 0.00 13 6 0.01 0.00 0.02 -0.03 -0.01 -0.07 0.00 0.00 -0.02 14 1 0.01 0.01 0.03 -0.04 -0.03 -0.11 0.00 0.01 0.01 15 1 0.00 0.01 0.02 -0.03 -0.04 -0.09 -0.01 0.00 -0.02 16 6 -0.01 -0.01 0.00 0.01 -0.11 0.10 0.00 -0.01 -0.02 17 6 -0.07 -0.05 -0.03 -0.03 -0.13 0.03 -0.05 -0.03 0.01 18 1 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.02 0.01 -0.04 19 6 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 -0.02 0.01 20 1 0.00 0.01 -0.01 0.02 -0.07 0.08 0.00 -0.03 0.00 21 1 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 -0.05 0.02 22 1 0.00 -0.01 0.00 0.01 -0.03 0.06 0.00 -0.02 0.00 23 6 -0.02 0.00 -0.02 -0.01 0.15 0.02 0.02 0.05 0.02 24 1 -0.08 -0.02 -0.03 -0.01 0.29 0.03 0.01 0.05 0.02 25 1 0.00 -0.03 0.04 -0.02 0.20 0.00 0.02 0.04 0.02 26 6 0.04 0.02 0.02 0.01 -0.03 -0.05 0.00 0.01 0.01 27 1 0.03 -0.01 0.01 -0.06 -0.07 -0.01 0.01 -0.01 0.00 28 1 0.05 0.02 0.03 0.08 -0.03 -0.01 0.03 0.01 0.02 29 6 -0.02 0.01 0.02 0.08 -0.01 -0.04 -0.02 0.00 0.01 30 1 -0.02 0.00 0.00 0.21 0.10 -0.15 -0.04 -0.01 0.03 31 1 -0.04 0.00 0.00 -0.17 0.04 -0.10 0.01 -0.01 0.01 32 6 -0.02 0.00 0.03 0.03 0.01 0.16 -0.01 -0.01 -0.02 33 1 0.00 0.00 0.04 -0.14 0.10 -0.18 0.03 -0.01 0.00 34 1 -0.02 -0.01 0.02 -0.02 0.29 0.39 -0.01 -0.03 -0.03 35 1 -0.01 0.04 0.02 0.02 -0.15 0.01 0.00 0.01 -0.01 36 1 -0.15 -0.02 0.01 -0.05 -0.14 0.06 -0.08 -0.03 0.03 37 6 -0.08 -0.02 0.05 -0.01 -0.01 0.00 -0.01 -0.05 0.06 38 1 0.13 0.13 0.03 0.12 0.10 -0.03 0.08 0.07 0.00 39 1 -0.24 0.09 0.18 -0.16 0.10 0.05 -0.10 0.02 0.12 40 6 0.03 -0.04 0.05 0.03 0.00 -0.02 0.13 -0.08 0.03 41 1 0.02 -0.05 0.09 -0.01 0.00 -0.01 0.06 -0.09 0.06 42 1 0.04 0.00 0.01 0.04 -0.01 -0.03 0.16 -0.09 0.01 43 6 0.04 0.02 -0.05 0.01 0.04 -0.05 0.08 0.03 -0.06 44 1 -0.08 -0.06 -0.03 -0.03 0.01 -0.04 0.00 -0.04 -0.04 45 1 0.02 0.04 -0.21 0.02 0.04 -0.10 0.09 0.02 -0.15 46 6 0.06 -0.08 0.00 -0.02 0.08 -0.04 -0.12 0.07 -0.04 47 1 0.17 -0.18 0.11 -0.04 0.08 -0.04 -0.11 0.07 -0.03 48 1 0.10 0.01 0.02 0.01 0.06 -0.03 -0.12 0.09 -0.03 49 6 -0.01 -0.13 -0.10 -0.06 0.03 0.02 -0.09 0.04 -0.05 50 6 -0.12 -0.10 -0.05 -0.01 0.00 -0.01 -0.06 -0.04 -0.06 51 1 -0.33 -0.09 0.00 0.04 0.00 -0.04 -0.06 -0.04 -0.07 52 6 0.06 0.05 -0.07 0.01 0.00 0.00 0.02 -0.01 0.02 53 6 0.00 0.00 0.09 0.03 -0.03 0.03 0.03 -0.04 0.03 54 1 -0.11 -0.04 0.22 0.04 -0.02 0.05 0.03 -0.04 0.02 55 6 0.06 0.03 0.02 0.04 -0.02 0.00 0.02 -0.01 0.00 56 6 0.00 -0.06 -0.06 0.00 0.00 0.02 -0.01 0.00 0.01 57 6 0.00 -0.01 -0.02 0.02 0.00 0.01 0.07 0.00 0.06 58 1 0.00 -0.06 0.03 0.02 -0.01 0.02 0.09 -0.01 0.08 59 1 -0.11 -0.08 -0.09 0.00 -0.01 0.00 0.06 -0.02 0.04 60 1 0.05 -0.05 0.07 0.02 -0.01 0.02 0.08 -0.01 0.06 61 6 0.02 0.11 0.05 0.00 -0.04 -0.02 0.00 -0.04 -0.02 62 1 -0.01 0.17 0.05 -0.02 -0.04 -0.02 -0.01 -0.05 -0.02 63 1 -0.03 0.04 -0.02 -0.03 -0.07 -0.03 -0.02 -0.05 -0.02 64 1 -0.01 0.18 0.05 -0.01 0.01 0.01 -0.01 -0.03 -0.01 65 8 0.08 -0.05 0.07 0.01 -0.02 0.00 0.00 0.05 0.02 66 6 0.09 0.04 0.04 0.01 0.00 0.01 0.02 0.04 -0.03 67 6 0.01 0.01 -0.03 0.01 0.00 0.00 -0.09 0.01 -0.04 68 8 -0.04 -0.02 0.05 -0.01 0.01 0.02 0.01 -0.06 -0.06 69 8 0.00 -0.03 -0.04 0.00 0.00 -0.01 0.01 -0.04 0.05 70 6 -0.01 -0.03 -0.05 0.00 -0.02 -0.04 -0.01 0.11 0.22 71 6 0.00 0.03 -0.03 0.00 0.02 -0.03 0.02 -0.12 0.18 72 8 -0.02 0.01 0.04 -0.01 0.01 0.03 0.05 -0.03 -0.15 73 8 0.02 0.02 0.00 0.02 0.01 0.00 -0.12 -0.07 -0.02 74 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.03 75 1 -0.02 0.01 0.02 -0.02 0.00 0.02 0.10 -0.03 -0.10 76 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.03 0.04 -0.04 77 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 78 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.02 -0.06 79 1 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.06 0.06 -0.09 80 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 81 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.03 -0.06 0.01 82 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 83 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.06 0.02 84 13 0.01 0.01 -0.10 -0.02 0.05 0.02 0.05 -0.02 0.01 85 6 0.00 0.01 0.02 0.00 0.01 0.01 0.03 -0.02 -0.05 86 1 -0.13 0.04 0.10 -0.02 0.01 0.02 0.00 -0.02 -0.02 87 1 -0.03 -0.03 -0.02 -0.01 0.00 0.02 0.01 -0.03 -0.04 88 1 0.02 -0.07 -0.09 0.00 0.00 0.00 0.05 -0.06 -0.09 89 6 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.04 0.15 -0.01 90 1 0.00 0.02 0.01 0.00 0.00 0.01 0.01 0.03 -0.06 91 1 0.03 -0.07 0.03 0.01 -0.05 0.02 -0.08 0.34 -0.15 92 1 0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.03 -0.07 93 1 0.16 0.11 0.09 0.01 0.01 0.02 0.09 0.06 -0.06 94 1 0.00 -0.05 -0.06 0.02 -0.04 -0.05 -0.13 0.24 0.32 82 83 84 A A A Frequencies -- 673.1666 697.5164 706.4941 Red. masses -- 4.4944 5.3521 4.0909 Frc consts -- 1.2000 1.5342 1.2031 IR Inten -- 11.0862 17.6179 7.8418 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.01 0.02 -0.02 -0.02 0.12 0.01 0.00 -0.01 2 7 -0.08 0.07 -0.02 0.03 0.00 0.04 0.07 -0.10 0.04 3 8 0.03 0.04 0.03 0.10 0.12 0.12 0.00 0.00 0.00 4 8 0.04 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.05 -0.02 5 6 -0.01 0.00 -0.02 -0.05 0.02 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.02 -0.11 0.00 0.00 0.01 0.00 7 6 0.01 -0.02 0.02 -0.01 -0.17 0.03 0.00 0.01 0.00 8 1 0.01 -0.03 0.02 0.00 -0.19 0.07 0.00 0.01 0.00 9 6 0.00 0.00 0.01 0.03 -0.02 0.03 0.00 0.00 0.00 10 6 -0.01 0.03 -0.04 -0.08 0.16 -0.21 0.00 -0.01 0.01 11 1 0.01 0.06 -0.05 -0.02 0.23 -0.24 0.00 -0.01 0.01 12 6 -0.03 0.01 -0.03 -0.06 0.24 -0.04 0.00 -0.02 0.00 13 6 0.00 0.00 0.01 -0.02 -0.01 -0.07 0.00 0.00 0.01 14 1 0.01 0.02 0.04 -0.01 0.04 0.04 0.00 0.00 0.01 15 1 0.00 0.02 0.02 -0.05 0.05 -0.07 0.00 0.00 0.01 16 6 0.01 0.03 -0.05 -0.01 -0.09 -0.02 -0.01 0.02 -0.01 17 6 -0.05 0.02 0.00 0.03 -0.08 0.02 0.05 0.01 -0.02 18 1 -0.01 0.01 -0.02 -0.08 0.03 -0.19 0.00 0.00 0.01 19 6 0.00 -0.01 0.00 0.02 -0.13 0.06 0.00 0.01 -0.01 20 1 -0.01 0.00 -0.03 -0.03 -0.11 -0.03 0.00 0.01 0.00 21 1 0.00 -0.05 0.01 0.02 -0.30 0.10 0.00 0.02 -0.01 22 1 -0.01 0.00 -0.02 -0.02 -0.10 -0.04 0.00 0.01 0.00 23 6 0.02 -0.02 0.01 0.08 0.18 0.12 0.00 -0.03 -0.01 24 1 -0.01 -0.07 0.01 0.20 0.09 0.13 -0.01 -0.03 -0.01 25 1 0.03 -0.05 0.04 0.05 0.22 0.01 0.01 -0.04 0.01 26 6 0.00 0.03 0.04 -0.04 -0.03 -0.02 0.01 0.01 0.01 27 1 0.02 0.01 0.01 0.05 0.06 -0.06 0.01 0.01 0.02 28 1 0.01 0.03 0.04 -0.11 -0.03 -0.08 0.00 0.01 0.00 29 6 -0.06 0.01 0.03 0.03 -0.02 -0.04 -0.01 0.00 0.01 30 1 -0.15 -0.07 0.11 0.07 0.02 -0.05 -0.04 -0.02 0.02 31 1 0.10 -0.04 0.05 -0.01 0.03 -0.02 0.05 -0.01 0.02 32 6 -0.03 -0.01 -0.10 0.05 -0.02 -0.04 -0.01 0.00 -0.04 33 1 0.09 -0.06 0.08 0.03 0.02 -0.17 0.04 -0.02 0.04 34 1 -0.02 -0.17 -0.21 0.03 0.07 0.03 0.01 -0.07 -0.09 35 1 0.01 0.08 -0.01 0.00 -0.10 -0.06 -0.02 0.03 0.01 36 1 -0.08 0.04 0.00 0.04 -0.14 0.12 0.07 0.01 -0.05 37 6 -0.01 -0.06 0.08 0.04 0.02 -0.05 0.00 0.05 -0.07 38 1 0.05 0.06 0.01 0.02 -0.04 -0.02 -0.02 -0.01 -0.03 39 1 -0.07 -0.01 0.13 0.04 0.02 -0.09 0.04 0.02 -0.08 40 6 0.18 -0.11 0.05 -0.06 0.06 -0.04 -0.07 0.05 -0.04 41 1 0.11 -0.12 0.08 -0.06 0.06 -0.07 0.18 0.06 -0.03 42 1 0.21 -0.12 0.02 -0.07 0.03 -0.02 -0.14 0.21 -0.04 43 6 0.11 0.01 -0.05 -0.05 -0.01 0.03 -0.06 -0.14 0.17 44 1 0.04 -0.05 -0.03 -0.01 -0.04 0.04 0.17 0.05 0.10 45 1 0.13 0.00 -0.13 -0.06 0.00 0.03 -0.13 -0.10 0.42 46 6 -0.17 0.13 -0.04 0.03 0.00 0.00 0.07 0.20 -0.10 47 1 -0.19 0.17 -0.10 0.06 -0.01 0.00 0.00 0.19 -0.04 48 1 -0.19 0.08 -0.05 0.00 -0.01 0.00 0.05 0.25 -0.09 49 6 -0.10 0.11 -0.01 0.00 -0.02 0.00 -0.14 0.06 -0.01 50 6 -0.02 0.00 -0.04 -0.01 -0.01 -0.01 -0.11 -0.05 -0.03 51 1 0.05 -0.01 -0.04 -0.03 0.00 -0.02 -0.04 -0.02 -0.10 52 6 0.00 -0.02 0.03 0.01 0.01 -0.01 0.05 0.03 -0.06 53 6 0.06 -0.06 0.02 -0.01 0.01 0.01 0.05 -0.07 0.11 54 1 0.10 -0.04 0.00 -0.02 0.00 0.02 0.00 -0.07 0.23 55 6 0.03 -0.04 0.01 0.01 0.00 -0.01 0.14 -0.01 -0.05 56 6 0.01 0.03 0.02 -0.01 -0.01 0.00 -0.09 -0.04 0.11 57 6 0.06 0.00 0.06 0.00 0.00 0.00 0.05 0.00 0.02 58 1 0.08 0.00 0.07 0.00 -0.01 0.00 0.04 -0.05 0.08 59 1 0.07 0.00 0.06 -0.01 -0.01 -0.01 -0.06 -0.06 -0.04 60 1 0.06 0.00 0.04 0.01 -0.01 0.01 0.11 -0.04 0.12 61 6 -0.01 -0.09 -0.04 0.00 0.01 0.00 0.01 -0.06 -0.04 62 1 -0.01 -0.08 -0.04 0.00 0.00 0.00 -0.08 -0.15 -0.05 63 1 -0.02 -0.10 -0.05 -0.01 0.00 0.00 -0.10 -0.17 -0.04 64 1 -0.01 -0.08 -0.04 0.00 0.02 0.01 -0.04 0.12 0.08 65 8 -0.01 -0.02 -0.02 -0.02 0.02 -0.02 0.02 -0.03 0.02 66 6 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.02 0.01 0.01 67 6 0.05 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 68 8 0.00 0.04 0.03 0.01 0.01 0.00 -0.01 -0.01 0.01 69 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 70 6 0.01 -0.07 -0.13 0.00 -0.01 -0.02 0.00 0.00 0.01 71 6 -0.01 0.07 -0.11 -0.01 0.01 -0.02 0.00 -0.01 0.01 72 8 -0.03 0.01 0.09 0.00 0.00 0.01 0.00 0.00 -0.01 73 8 0.07 0.04 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 74 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.06 0.02 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 76 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 79 1 -0.03 -0.04 0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 80 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 82 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 13 -0.04 0.00 0.00 0.00 -0.06 0.00 -0.03 0.02 -0.03 85 6 -0.02 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 86 1 0.01 0.01 0.00 0.03 -0.01 -0.03 -0.03 0.01 0.03 87 1 0.00 0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 88 1 -0.03 0.04 0.07 -0.01 0.03 0.03 0.01 -0.02 -0.02 89 6 0.02 -0.09 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 90 1 -0.01 -0.02 0.04 0.00 -0.01 0.01 0.00 0.01 0.00 91 1 0.04 -0.21 0.09 0.00 -0.03 0.01 0.00 0.01 0.00 92 1 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 93 1 -0.07 -0.05 0.03 -0.05 -0.04 -0.02 0.05 0.03 0.03 94 1 0.08 -0.14 -0.19 0.02 -0.03 -0.03 -0.01 0.01 0.01 85 86 87 A A A Frequencies -- 715.9583 729.9216 764.3489 Red. masses -- 6.1277 4.1694 4.8835 Frc consts -- 1.8506 1.3088 1.6810 IR Inten -- 128.5024 29.4695 15.1671 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.01 -0.04 -0.13 -0.07 0.18 0.00 0.04 0.07 2 7 -0.02 0.01 0.02 -0.01 -0.01 -0.04 0.00 0.01 0.01 3 8 0.02 0.01 0.02 0.00 0.03 0.01 -0.09 -0.01 0.00 4 8 0.06 -0.10 -0.10 0.01 -0.02 -0.02 0.00 0.01 0.01 5 6 -0.01 0.00 0.01 0.04 0.00 -0.04 0.38 -0.02 -0.15 6 6 0.00 -0.02 0.00 -0.03 -0.01 0.01 -0.20 0.00 0.07 7 6 0.00 -0.03 0.00 0.03 -0.01 0.01 0.10 -0.02 -0.05 8 1 0.00 -0.04 0.01 0.06 -0.02 0.02 0.18 -0.03 -0.08 9 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.11 0.00 0.04 10 6 -0.01 0.02 -0.03 0.02 0.00 -0.02 0.11 0.00 -0.03 11 1 0.02 0.03 -0.04 0.01 0.03 -0.02 0.17 -0.03 -0.05 12 6 -0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.17 0.04 0.10 13 6 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.04 0.00 0.01 14 1 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.29 15 1 -0.01 0.01 -0.02 0.04 0.02 0.06 0.20 0.01 0.27 16 6 0.03 -0.06 -0.03 -0.07 0.14 0.04 0.13 -0.03 0.03 17 6 0.02 -0.04 0.02 -0.02 0.11 -0.02 0.02 -0.04 0.01 18 1 -0.02 0.00 -0.04 0.01 0.01 -0.04 0.10 -0.01 -0.09 19 6 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.01 20 1 -0.01 -0.02 0.00 -0.01 0.05 -0.05 0.02 0.07 -0.05 21 1 0.00 -0.04 0.02 0.01 -0.01 -0.01 0.03 0.00 -0.02 22 1 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.05 -0.11 0.06 23 6 0.02 0.02 0.02 -0.01 -0.06 0.04 -0.08 0.04 0.02 24 1 -0.10 0.04 0.01 0.32 -0.18 0.07 0.21 0.13 0.05 25 1 0.04 -0.02 0.11 -0.08 0.03 -0.24 -0.11 -0.09 -0.26 26 6 0.06 0.06 0.06 -0.12 -0.12 -0.12 0.00 0.01 0.03 27 1 0.04 0.03 0.06 -0.03 0.03 -0.14 0.00 -0.12 -0.02 28 1 0.07 0.05 0.04 -0.26 -0.11 -0.18 0.10 0.00 0.09 29 6 -0.08 0.02 0.05 0.16 -0.05 -0.14 -0.05 -0.01 -0.02 30 1 -0.14 -0.04 0.08 0.27 0.06 -0.19 -0.14 -0.08 0.10 31 1 0.03 -0.03 0.05 -0.02 0.07 -0.12 0.14 -0.08 0.00 32 6 -0.04 -0.04 -0.07 0.10 0.08 0.10 0.01 -0.03 -0.08 33 1 0.08 -0.03 -0.07 -0.14 0.03 0.18 0.06 -0.03 -0.06 34 1 -0.09 -0.08 -0.07 0.19 0.09 0.04 -0.09 -0.07 -0.05 35 1 0.03 -0.03 0.04 -0.05 0.07 -0.12 0.12 -0.06 0.04 36 1 0.02 -0.07 0.06 0.00 0.15 -0.12 -0.03 0.00 -0.01 37 6 0.02 0.00 -0.02 -0.01 -0.01 0.05 -0.04 0.00 -0.01 38 1 0.01 -0.01 -0.02 -0.07 -0.03 0.03 0.05 0.08 -0.03 39 1 0.01 0.00 -0.02 0.07 -0.07 0.04 -0.11 0.05 0.05 40 6 -0.02 0.02 -0.03 0.05 -0.06 0.06 -0.02 0.02 -0.03 41 1 -0.02 0.02 -0.02 0.04 -0.06 0.06 0.03 0.02 0.01 42 1 -0.03 0.03 -0.01 0.04 -0.05 0.06 -0.03 0.09 -0.06 43 6 -0.01 0.01 -0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 44 1 0.02 -0.01 0.00 0.02 0.06 -0.04 0.02 -0.01 0.01 45 1 -0.01 0.01 -0.03 0.04 0.00 0.01 -0.01 0.01 0.01 46 6 -0.02 -0.01 0.04 0.01 0.02 -0.01 0.00 0.00 0.00 47 1 -0.04 0.07 -0.09 -0.04 0.03 0.00 0.02 0.00 -0.01 48 1 -0.06 -0.13 0.01 0.04 0.03 -0.01 -0.01 -0.02 0.00 49 6 0.06 0.05 0.07 0.00 0.02 0.01 -0.01 -0.01 0.01 50 6 0.09 0.08 0.07 0.01 0.01 0.01 0.00 0.00 -0.01 51 1 0.16 0.05 0.13 0.03 0.01 0.02 0.00 0.00 -0.02 52 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.04 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 54 1 0.10 0.03 -0.01 0.02 0.00 0.02 0.00 0.00 -0.01 55 6 0.00 -0.03 0.05 0.01 -0.01 0.01 -0.01 0.00 0.00 56 6 0.06 0.03 -0.04 0.00 0.01 0.01 0.01 0.00 -0.01 57 6 -0.07 -0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 58 1 -0.07 0.01 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.00 59 1 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 60 1 -0.09 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 62 1 0.00 0.06 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 63 1 0.00 -0.05 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.00 64 1 -0.01 -0.04 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 65 8 0.14 -0.14 0.10 0.04 -0.05 0.03 0.00 0.00 0.00 66 6 0.17 0.07 0.08 0.05 0.02 0.03 -0.01 0.00 -0.01 67 6 0.00 0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 68 8 -0.05 -0.04 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 69 8 0.00 -0.05 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 70 6 -0.02 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 71 6 0.03 -0.05 0.07 0.01 -0.01 0.02 0.00 0.00 0.00 72 8 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 73 8 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 76 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 80 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 -0.23 0.11 -0.11 -0.06 0.03 -0.06 0.02 0.00 0.00 85 6 0.02 0.03 0.05 0.00 0.01 0.02 0.00 0.00 0.00 86 1 -0.27 0.12 0.23 -0.09 0.04 0.07 0.01 -0.01 -0.01 87 1 -0.06 -0.06 -0.05 -0.02 -0.02 -0.01 0.00 0.00 0.01 88 1 0.04 -0.12 -0.18 0.01 -0.04 -0.05 0.00 0.00 0.00 89 6 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 90 1 -0.01 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 91 1 0.00 0.07 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 92 1 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 93 1 0.31 0.21 0.18 0.09 0.06 0.06 -0.01 0.00 -0.01 94 1 -0.09 0.08 0.11 -0.02 0.01 0.03 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 768.1851 784.6445 788.9613 Red. masses -- 4.2382 3.2202 4.0328 Frc consts -- 1.4735 1.1681 1.4790 IR Inten -- 39.4859 2.7485 9.2494 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.04 0.05 0.12 0.02 -0.01 -0.04 2 7 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.07 -0.02 -0.02 3 8 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.01 4 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 -0.08 5 6 0.00 0.00 0.00 -0.10 0.00 0.06 0.05 0.00 -0.02 6 6 0.00 0.00 0.00 0.05 0.01 -0.02 -0.02 0.00 0.01 7 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 8 1 0.00 0.00 0.00 -0.05 0.03 -0.01 0.02 -0.01 0.00 9 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 -0.01 11 1 0.00 0.00 0.00 -0.12 -0.01 0.06 0.04 0.01 -0.03 12 6 0.00 0.00 0.00 0.09 -0.01 -0.03 -0.03 0.01 0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 -0.01 -0.01 -0.01 0.06 0.00 0.00 -0.03 15 1 0.00 0.00 0.00 -0.05 -0.02 -0.08 0.02 0.00 0.03 16 6 0.00 0.00 0.00 0.26 -0.01 0.10 -0.02 -0.02 -0.02 17 6 0.00 0.00 0.00 0.03 0.02 0.04 -0.03 0.04 0.05 18 1 0.00 0.00 0.01 -0.02 0.00 0.05 0.01 0.00 -0.02 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 23 6 0.00 0.00 0.00 -0.05 0.03 -0.02 0.03 0.00 0.00 24 1 0.01 0.00 0.00 0.07 -0.08 -0.01 0.01 0.04 0.00 25 1 -0.01 0.01 -0.01 -0.07 0.10 -0.07 0.03 -0.03 0.01 26 6 0.00 0.00 0.00 -0.13 -0.02 0.00 0.01 0.01 0.01 27 1 0.01 -0.01 -0.01 -0.11 -0.26 -0.11 0.01 0.06 0.04 28 1 0.01 0.00 0.01 0.04 -0.03 0.21 -0.02 0.01 -0.04 29 6 0.00 0.00 0.00 -0.06 -0.01 -0.08 -0.01 0.00 0.03 30 1 0.00 0.00 0.00 -0.23 -0.13 0.24 0.04 0.04 -0.03 31 1 0.01 -0.01 0.00 0.31 -0.17 -0.06 -0.09 0.04 0.03 32 6 0.00 0.00 0.00 0.05 -0.03 -0.09 -0.01 -0.02 0.00 33 1 0.00 0.00 0.00 0.06 -0.03 -0.07 -0.02 0.01 -0.10 34 1 0.00 0.00 0.00 -0.16 -0.08 0.01 0.00 0.07 0.05 35 1 0.00 0.00 0.00 0.26 -0.10 0.09 -0.02 0.01 -0.03 36 1 0.00 0.00 0.00 -0.04 0.14 -0.09 0.02 0.00 0.04 37 6 0.00 0.00 0.00 -0.11 0.00 0.02 -0.01 0.01 0.05 38 1 -0.01 -0.01 0.00 -0.02 0.16 -0.07 -0.24 -0.14 0.05 39 1 0.00 0.00 -0.01 -0.19 0.05 0.13 0.13 -0.08 -0.15 40 6 0.00 0.00 0.00 -0.01 0.01 -0.05 0.05 0.00 0.03 41 1 -0.01 0.00 -0.01 0.12 0.01 0.07 -0.21 0.01 -0.15 42 1 0.01 -0.02 0.00 -0.04 0.19 -0.10 0.15 -0.28 0.05 43 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.03 0.05 -0.05 44 1 -0.01 -0.01 0.00 0.08 0.05 -0.05 -0.14 -0.02 -0.03 45 1 0.01 0.00 -0.01 0.00 0.02 0.03 0.11 -0.01 -0.18 46 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.02 47 1 0.00 -0.01 0.01 -0.02 -0.04 0.05 -0.09 -0.10 0.14 48 1 0.00 0.01 0.00 0.03 0.05 0.01 -0.03 0.19 0.00 49 6 0.00 0.00 0.00 0.04 0.00 -0.02 0.19 0.03 -0.13 50 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.12 51 1 -0.01 0.00 -0.01 -0.02 -0.01 0.05 -0.08 -0.03 0.23 52 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.02 -0.06 53 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.02 0.05 54 1 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.11 -0.03 0.07 55 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.09 0.04 -0.12 56 6 0.00 0.00 0.01 -0.04 -0.02 0.05 -0.20 -0.10 0.26 57 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 58 1 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.10 0.00 -0.06 59 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.01 0.00 60 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.03 0.05 61 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 62 1 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.08 -0.19 -0.03 63 1 0.00 0.01 0.01 -0.01 0.00 0.02 -0.07 -0.02 0.08 64 1 0.00 0.00 0.00 0.00 0.05 0.04 -0.01 0.22 0.16 65 8 -0.04 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 66 6 -0.03 0.03 -0.04 0.01 0.01 -0.01 0.01 0.01 0.00 67 6 0.13 -0.04 0.05 0.02 -0.02 0.00 0.02 -0.01 0.00 68 8 -0.01 0.07 0.06 -0.01 0.01 0.00 -0.01 0.00 0.00 69 8 -0.04 -0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 70 6 -0.03 -0.07 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 71 6 0.28 -0.22 0.20 -0.01 0.01 0.00 -0.01 0.01 0.00 72 8 -0.12 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.10 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.05 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.08 0.08 -0.07 0.01 -0.01 0.01 0.00 0.00 0.00 84 13 0.02 -0.01 0.02 0.00 0.00 -0.02 -0.01 0.00 0.01 85 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.05 -0.08 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 87 1 -0.08 0.04 0.14 -0.03 0.00 0.03 -0.02 0.00 0.02 88 1 0.05 -0.06 0.01 0.02 -0.03 -0.02 0.02 -0.02 -0.02 89 6 -0.02 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.14 0.49 0.05 0.01 -0.02 0.00 0.01 -0.01 0.00 91 1 0.19 -0.28 0.28 -0.01 0.02 -0.01 0.00 0.01 -0.01 92 1 0.01 0.16 0.13 0.00 -0.01 -0.01 0.00 -0.01 0.00 93 1 -0.14 0.00 0.02 -0.02 0.01 0.02 -0.01 0.01 0.01 94 1 -0.24 0.27 0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 91 92 93 A A A Frequencies -- 794.8069 812.8031 829.0456 Red. masses -- 3.4242 1.6128 1.5329 Frc consts -- 1.2745 0.6278 0.6208 IR Inten -- 17.0619 2.7206 4.5140 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 -0.03 0.01 0.04 0.00 -0.01 -0.02 2 7 0.01 0.00 0.00 0.01 0.00 0.04 -0.01 0.06 0.04 3 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 4 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 5 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 11 1 0.01 0.01 -0.01 -0.03 -0.01 0.02 0.02 0.00 -0.01 12 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 -0.02 0.00 -0.01 -0.08 0.01 0.02 -0.06 0.00 -0.01 17 6 0.00 -0.01 -0.01 -0.02 -0.11 -0.01 0.02 -0.01 -0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.01 0.00 0.00 -0.03 0.01 -0.02 0.01 -0.01 0.00 24 1 -0.01 0.00 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 25 1 0.01 -0.01 0.01 -0.05 0.05 -0.04 0.01 0.00 0.01 26 6 0.01 0.00 0.00 0.04 0.00 -0.04 0.01 0.00 -0.02 27 1 0.00 0.00 0.00 0.01 -0.21 -0.10 0.01 -0.03 -0.02 28 1 0.00 0.00 0.00 0.12 0.01 0.18 0.01 0.00 0.01 29 6 0.01 0.00 0.01 0.05 0.04 -0.06 0.02 0.02 0.00 30 1 0.00 0.00 0.00 -0.20 -0.17 0.19 -0.01 -0.01 0.02 31 1 0.00 0.00 0.00 0.40 -0.18 -0.10 0.04 -0.02 -0.02 32 6 0.00 0.01 0.01 0.00 0.08 0.01 -0.01 0.03 0.03 33 1 0.01 0.00 0.02 0.20 -0.01 0.31 0.03 0.01 0.11 34 1 0.01 -0.01 -0.01 -0.02 -0.25 -0.20 0.03 -0.05 -0.04 35 1 -0.02 0.01 0.00 -0.08 0.02 0.03 -0.06 0.00 0.01 36 1 0.00 -0.02 0.01 -0.03 -0.15 0.07 -0.01 -0.03 0.06 37 6 0.01 0.00 0.00 0.06 -0.01 -0.03 0.07 -0.05 -0.04 38 1 0.01 -0.02 0.01 0.13 -0.09 0.06 0.32 0.23 -0.14 39 1 0.01 0.00 -0.02 0.00 0.04 -0.07 -0.09 0.04 0.28 40 6 0.00 0.01 0.00 0.00 0.05 0.00 -0.03 -0.07 -0.04 41 1 -0.03 0.01 -0.02 -0.22 0.05 -0.14 0.33 -0.08 0.35 42 1 0.01 -0.03 0.01 0.09 -0.20 0.01 -0.24 0.43 -0.02 43 6 0.00 0.00 0.01 -0.01 0.03 0.02 -0.02 0.01 -0.03 44 1 -0.02 -0.01 0.01 -0.15 -0.12 0.07 0.24 0.08 -0.06 45 1 0.00 -0.01 -0.01 0.06 -0.02 -0.18 -0.15 0.10 0.19 46 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.06 -0.03 0.03 47 1 0.01 0.01 -0.01 0.02 0.03 -0.04 0.00 -0.02 -0.02 48 1 0.00 -0.01 0.00 -0.07 -0.05 -0.01 -0.11 -0.05 0.02 49 6 -0.02 0.00 0.01 0.01 0.01 -0.01 0.06 0.00 -0.04 50 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 0.02 51 1 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.05 -0.02 0.10 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 53 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 54 1 0.01 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 0.00 55 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 56 6 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.03 -0.02 0.05 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 58 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 59 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 63 1 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.02 64 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.04 0.03 65 8 -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.16 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.01 67 6 0.26 -0.21 0.06 -0.01 0.01 0.00 0.00 -0.01 0.00 68 8 -0.07 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 8 -0.04 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.04 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 8 -0.04 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.04 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.06 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 86 1 0.03 -0.21 0.06 -0.01 0.01 0.00 0.02 -0.02 -0.02 87 1 -0.31 0.08 0.40 0.01 0.00 -0.01 0.00 0.01 0.02 88 1 0.28 -0.37 -0.17 -0.01 0.01 0.00 0.01 -0.01 0.00 89 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.05 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 91 1 -0.05 0.12 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.03 -0.14 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 93 1 -0.28 0.14 0.15 0.01 0.00 0.00 -0.02 0.00 0.01 94 1 -0.05 -0.08 0.09 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 847.2252 851.3263 854.0450 Red. masses -- 2.3488 2.9043 3.8990 Frc consts -- 0.9933 1.2402 1.6756 IR Inten -- 35.4052 6.5934 111.2746 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.04 0.11 0.00 0.00 0.01 -0.02 0.04 0.07 2 7 0.00 0.02 0.05 0.00 0.00 0.00 0.03 0.03 0.06 3 8 0.00 -0.08 0.01 0.00 -0.01 0.00 -0.01 0.05 -0.03 4 8 -0.10 0.00 -0.04 0.00 0.00 0.00 0.25 0.00 0.08 5 6 -0.02 -0.03 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 6 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 7 6 -0.01 0.06 -0.02 0.00 0.00 0.00 0.00 -0.03 0.00 8 1 -0.04 0.08 -0.04 0.00 0.01 0.00 0.00 -0.03 0.01 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.04 0.05 11 1 -0.13 0.03 0.04 -0.01 0.00 0.00 -0.07 -0.06 0.10 12 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.03 -0.03 0.00 13 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.04 15 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 16 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.02 0.03 -0.01 17 6 0.00 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.06 -0.04 18 1 0.03 -0.01 0.10 0.00 0.00 0.01 -0.02 0.01 -0.04 19 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 20 1 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.03 -0.01 21 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 22 1 0.02 -0.05 0.05 0.00 0.00 0.00 0.00 0.01 0.00 23 6 -0.08 0.03 -0.04 0.00 0.00 0.00 -0.05 0.03 -0.02 24 1 0.02 -0.07 -0.04 0.00 0.00 0.00 0.04 0.00 -0.01 25 1 -0.09 0.05 -0.09 0.00 0.00 -0.01 -0.07 0.05 -0.08 26 6 0.05 0.00 0.06 0.00 0.00 0.00 0.04 0.00 0.04 27 1 0.11 0.30 0.13 0.01 0.01 0.01 0.06 0.20 0.10 28 1 -0.08 -0.02 -0.29 0.00 0.00 -0.01 -0.03 -0.01 -0.18 29 6 0.01 -0.07 0.01 0.00 0.00 0.00 0.02 -0.05 -0.01 30 1 0.20 0.06 -0.33 0.01 0.00 -0.02 0.14 0.03 -0.22 31 1 -0.30 0.22 0.11 -0.01 0.01 0.00 -0.17 0.14 0.06 32 6 -0.01 -0.03 -0.09 0.00 0.00 0.00 -0.01 -0.02 -0.06 33 1 -0.15 -0.05 -0.09 -0.01 0.00 0.00 -0.10 -0.04 -0.03 34 1 0.07 0.05 -0.08 0.00 0.00 0.00 0.05 0.01 -0.09 35 1 0.04 0.07 0.01 0.00 0.00 0.00 0.02 0.05 0.02 36 1 -0.07 -0.01 -0.05 0.00 0.00 0.00 -0.08 -0.03 0.01 37 6 0.04 -0.03 -0.04 0.00 0.00 0.00 0.03 -0.03 -0.05 38 1 0.23 0.01 0.02 0.01 0.00 0.00 0.25 0.04 0.00 39 1 -0.08 0.07 0.02 0.00 0.00 0.00 -0.11 0.08 0.04 40 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 41 1 -0.10 0.01 -0.01 0.00 0.00 0.00 -0.11 0.02 0.00 42 1 0.05 -0.07 -0.02 0.00 0.00 0.00 0.05 -0.05 -0.04 43 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.05 44 1 -0.09 -0.11 0.08 0.00 0.00 0.00 -0.11 -0.16 0.11 45 1 0.03 -0.01 -0.10 0.00 0.00 0.00 0.02 -0.01 -0.15 46 6 -0.05 0.01 0.04 0.00 0.00 0.00 -0.02 -0.05 0.00 47 1 0.00 0.09 -0.12 0.00 0.00 0.00 0.05 -0.14 0.12 48 1 -0.14 -0.14 0.00 0.00 0.00 0.00 -0.06 0.09 0.01 49 6 0.04 0.02 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.08 50 6 0.04 0.03 0.03 0.00 0.00 0.00 -0.10 -0.08 -0.10 51 1 -0.01 -0.01 0.14 0.00 0.00 0.00 -0.13 -0.02 -0.19 52 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 53 6 0.05 -0.02 0.04 0.00 0.00 0.00 -0.13 0.04 -0.08 54 1 0.05 -0.01 0.08 0.00 0.00 0.00 -0.13 0.01 -0.21 55 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.02 -0.06 56 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 -0.01 0.10 57 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.08 0.01 0.07 58 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 0.07 59 1 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.06 0.01 0.08 60 1 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.11 0.02 0.12 61 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 62 1 -0.02 0.03 0.00 0.00 0.00 0.00 0.04 -0.13 -0.01 63 1 -0.04 -0.08 -0.05 0.00 0.00 0.00 0.08 0.20 0.16 64 1 -0.02 0.04 0.00 0.00 0.00 0.00 0.04 -0.06 0.05 65 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 66 6 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.02 0.00 0.00 67 6 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.01 0.00 0.00 68 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.01 69 8 0.00 0.00 0.00 0.06 0.05 0.01 0.00 0.00 -0.01 70 6 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 71 6 0.00 0.00 -0.01 -0.04 -0.04 0.07 0.00 0.00 0.00 72 8 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 73 8 0.00 0.00 0.00 -0.05 0.16 0.14 0.00 -0.01 0.00 74 6 0.00 0.00 0.00 -0.08 -0.06 -0.11 0.00 0.00 0.00 75 1 0.01 0.00 0.00 -0.29 0.01 0.09 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.04 0.08 -0.12 0.00 0.00 0.00 77 1 -0.01 -0.01 0.00 0.25 0.33 -0.11 0.00 -0.01 0.00 78 1 -0.01 -0.01 0.00 0.17 0.26 -0.02 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.08 -0.12 0.18 0.00 0.00 -0.01 80 6 0.00 0.00 0.00 0.09 -0.16 0.03 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.07 0.15 -0.01 0.00 0.00 0.00 82 1 -0.01 0.00 -0.01 0.25 -0.15 0.20 0.00 0.00 0.00 83 1 -0.01 0.01 -0.01 0.32 -0.21 0.20 0.00 0.00 0.00 84 13 0.04 0.01 -0.01 0.00 0.00 0.00 -0.07 0.01 0.00 85 6 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.01 86 1 0.02 -0.02 -0.02 -0.04 0.04 0.03 -0.04 0.03 0.04 87 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 88 1 0.01 -0.01 0.00 -0.03 0.03 0.02 0.00 -0.01 -0.02 89 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.04 0.11 0.02 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.07 -0.15 0.10 0.00 0.01 0.00 92 1 0.00 0.00 0.00 0.02 0.01 0.05 0.01 -0.01 0.00 93 1 -0.02 0.00 0.01 0.02 -0.02 -0.01 0.03 0.01 0.01 94 1 0.00 -0.01 0.00 0.03 0.06 -0.10 -0.01 0.00 0.01 97 98 99 A A A Frequencies -- 861.1884 880.7603 890.5765 Red. masses -- 4.5883 2.3077 3.4226 Frc consts -- 2.0049 1.0547 1.5994 IR Inten -- 106.3107 6.6180 16.1652 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.06 -0.03 -0.05 0.00 0.08 0.00 0.00 0.00 2 7 0.01 0.00 0.03 -0.02 -0.01 -0.05 0.00 0.00 0.00 3 8 0.01 0.28 -0.10 0.00 0.05 -0.03 0.00 0.00 0.00 4 8 -0.10 0.00 -0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 5 6 -0.04 0.11 -0.08 -0.04 0.02 0.01 -0.01 0.00 0.00 6 6 0.01 -0.09 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.17 0.04 0.01 -0.04 -0.01 0.01 0.00 0.00 8 1 0.09 -0.23 0.11 -0.13 -0.04 0.06 -0.06 0.00 0.02 9 6 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.11 0.16 0.09 -0.03 0.02 0.02 0.00 -0.01 11 1 0.07 -0.23 0.17 -0.48 -0.03 0.25 -0.10 0.01 0.04 12 6 0.03 -0.09 0.05 0.03 -0.01 0.01 0.00 0.00 0.00 13 6 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.06 0.10 0.14 0.01 0.01 0.01 0.00 0.00 -0.01 15 1 0.00 0.12 0.06 0.01 0.02 0.02 0.00 0.00 0.01 16 6 0.06 0.03 0.00 -0.07 -0.06 -0.02 0.00 0.00 -0.01 17 6 0.01 -0.04 -0.06 -0.02 0.02 0.08 0.00 0.00 -0.01 18 1 -0.10 0.05 -0.29 -0.01 0.01 -0.04 0.01 0.00 0.00 19 6 -0.02 0.11 -0.06 -0.02 0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.11 -0.08 0.02 0.09 -0.06 0.00 0.02 -0.01 21 1 -0.03 0.10 -0.06 0.04 0.03 -0.04 0.01 0.00 -0.01 22 1 -0.03 0.14 -0.09 0.04 -0.07 0.04 0.01 -0.02 0.01 23 6 0.02 0.02 0.04 -0.10 0.05 -0.01 0.00 0.00 0.00 24 1 0.08 0.14 0.05 0.12 0.04 0.02 0.01 0.00 0.00 25 1 0.01 0.02 -0.03 -0.14 0.09 -0.18 0.00 -0.01 -0.01 26 6 -0.05 0.00 0.00 0.17 0.06 0.04 0.00 0.01 0.00 27 1 -0.10 -0.06 0.01 0.16 0.08 0.06 0.00 -0.02 -0.02 28 1 0.05 -0.01 0.04 0.09 0.07 0.00 0.02 0.00 0.02 29 6 -0.02 -0.02 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 30 1 0.05 0.06 0.00 -0.01 -0.08 -0.10 0.02 0.02 0.01 31 1 -0.10 0.00 -0.01 0.05 -0.02 -0.04 -0.02 -0.01 -0.01 32 6 0.01 -0.02 0.01 -0.03 -0.02 -0.05 0.00 -0.01 0.00 33 1 -0.10 -0.01 -0.07 0.04 -0.02 -0.05 -0.02 0.00 -0.03 34 1 0.02 0.09 0.08 -0.04 -0.06 -0.08 0.01 0.03 0.02 35 1 0.06 0.03 -0.01 -0.07 -0.08 -0.02 0.00 0.01 -0.01 36 1 -0.06 0.04 -0.10 0.09 -0.10 0.16 0.00 0.00 -0.01 37 6 0.01 -0.02 -0.03 -0.02 0.03 0.05 0.01 0.00 0.00 38 1 0.20 0.02 0.03 -0.29 -0.04 -0.02 0.02 0.01 -0.01 39 1 -0.10 0.06 0.03 0.13 -0.07 -0.08 0.00 0.00 0.01 40 6 -0.01 0.03 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 41 1 -0.13 0.03 -0.03 0.17 -0.03 0.02 0.01 0.00 0.01 42 1 0.08 -0.08 -0.04 -0.11 0.10 0.07 0.00 0.01 0.00 43 6 0.00 0.01 0.04 0.00 0.00 -0.07 0.00 0.00 0.00 44 1 -0.11 -0.11 0.08 0.17 0.17 -0.13 0.00 0.00 0.01 45 1 0.05 -0.02 -0.11 -0.07 0.04 0.18 0.00 0.00 0.01 46 6 -0.03 0.01 0.04 0.04 0.01 -0.03 0.00 0.00 0.00 47 1 0.00 0.09 -0.11 -0.01 -0.02 0.05 0.00 0.01 -0.01 48 1 -0.10 -0.13 0.00 0.10 0.08 -0.01 -0.01 -0.01 0.00 49 6 0.03 0.02 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 50 6 0.04 0.03 0.03 0.00 0.00 0.02 0.00 0.00 0.00 51 1 -0.02 -0.01 0.14 0.09 0.03 -0.06 -0.01 -0.01 0.02 52 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.05 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.05 -0.01 0.09 0.02 0.01 -0.01 0.00 0.00 0.01 55 6 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.04 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 57 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 58 1 -0.01 0.00 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 59 1 -0.02 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 60 1 -0.05 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 61 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 63 1 -0.04 -0.09 -0.06 -0.01 -0.01 -0.01 0.00 -0.01 0.00 64 1 -0.02 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 65 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.00 -0.04 66 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.07 -0.01 67 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 -0.06 68 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 69 8 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.03 -0.08 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 -0.07 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 0.12 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.13 -0.01 73 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.17 -0.02 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 75 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 -0.13 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 -0.01 77 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.09 -0.19 0.05 78 1 0.01 0.01 0.00 0.00 0.00 0.00 0.11 0.07 -0.18 79 1 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.09 -0.17 80 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 82 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.01 83 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 84 13 0.01 -0.06 0.00 0.00 -0.02 0.00 0.01 -0.01 0.01 85 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 0.09 86 1 0.03 -0.02 -0.01 0.02 -0.02 -0.01 -0.12 0.16 0.09 87 1 0.00 0.01 0.02 -0.01 0.00 0.02 0.06 -0.01 -0.10 88 1 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.16 0.17 0.11 89 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 0.02 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.24 -0.01 91 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.22 -0.23 0.17 92 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.18 -0.31 0.20 93 1 -0.02 0.00 0.00 -0.01 0.01 0.01 0.06 -0.12 -0.14 94 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 0.25 -0.08 100 101 102 A A A Frequencies -- 894.6688 904.1028 907.6794 Red. masses -- 1.4938 1.3176 3.1730 Frc consts -- 0.7045 0.6346 1.5402 IR Inten -- 37.5454 26.2410 27.9878 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.01 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 7 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 5 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.39 -0.01 -0.16 0.04 0.00 -0.02 -0.01 -0.01 0.01 9 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.11 -0.01 0.07 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.73 -0.06 -0.26 0.04 0.00 -0.01 0.00 0.00 0.00 12 6 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.03 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 17 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.14 0.11 0.00 -0.01 0.01 0.00 0.01 -0.01 21 1 -0.08 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 0.16 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 23 6 -0.03 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 24 1 -0.04 -0.03 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 25 1 -0.04 0.09 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 26 6 0.05 0.02 0.02 0.02 0.01 0.00 -0.01 0.00 0.00 27 1 0.06 0.08 0.04 0.02 0.00 0.00 -0.01 -0.03 -0.01 28 1 0.01 0.01 -0.05 0.01 0.01 0.01 0.01 0.00 0.03 29 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.02 -0.03 -0.08 -0.01 -0.01 0.00 0.00 0.01 0.02 31 1 0.03 0.03 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.02 32 6 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 33 1 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 34 1 -0.02 -0.05 -0.07 -0.01 0.00 0.00 0.00 0.02 0.03 35 1 -0.02 -0.03 0.02 0.00 -0.02 -0.01 0.01 0.00 -0.02 36 1 0.02 -0.05 0.07 0.02 -0.01 0.00 0.00 0.02 -0.02 37 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 38 1 -0.09 -0.01 -0.01 -0.06 -0.03 0.02 0.01 -0.01 0.01 39 1 0.03 -0.01 -0.03 0.02 -0.01 -0.03 0.00 0.00 0.00 40 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.05 -0.01 0.00 0.02 0.00 -0.02 -0.02 0.01 -0.01 42 1 -0.04 0.03 0.02 -0.01 0.00 0.01 0.01 -0.02 0.00 43 6 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 44 1 0.05 0.06 -0.05 0.02 0.02 -0.01 -0.01 -0.01 0.01 45 1 -0.02 0.02 0.05 -0.01 0.00 0.03 0.01 -0.01 -0.02 46 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 47 1 0.00 -0.01 0.02 0.02 0.02 -0.02 0.00 0.00 0.00 48 1 0.03 0.03 0.00 0.03 -0.03 0.00 -0.01 0.00 0.00 49 6 0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.05 0.01 -0.08 0.00 0.00 0.00 51 1 0.07 0.02 -0.06 -0.42 -0.15 0.42 0.01 0.01 -0.02 52 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 53 6 0.00 0.00 0.01 0.07 0.03 -0.08 -0.01 0.00 0.01 54 1 0.03 0.02 -0.03 -0.46 -0.20 0.47 0.04 0.01 -0.04 55 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 58 1 -0.02 0.00 -0.01 0.14 0.05 0.02 -0.01 0.00 0.00 59 1 -0.01 0.00 0.00 0.14 0.01 0.01 -0.01 0.00 0.00 60 1 0.01 0.00 0.02 -0.12 -0.01 -0.18 0.01 0.00 0.01 61 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.04 0.06 0.01 0.00 -0.01 0.00 63 1 -0.01 -0.01 0.00 0.04 0.03 -0.03 0.00 0.00 0.01 64 1 0.00 0.01 0.00 0.00 -0.09 -0.07 0.00 0.00 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.05 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.10 0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.09 -0.14 69 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.17 0.17 70 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.03 -0.04 71 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 72 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 73 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.01 75 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.03 76 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.03 77 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 78 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.10 -0.12 0.08 79 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.01 80 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.02 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.09 -0.07 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 84 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.07 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.15 -0.03 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.01 0.12 88 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.18 -0.21 -0.15 89 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.13 0.00 90 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.02 0.33 -0.03 91 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.23 -0.23 0.17 92 1 0.01 -0.02 0.01 0.00 -0.01 0.00 0.20 -0.30 0.22 93 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.12 0.17 94 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 0.33 -0.17 103 104 105 A A A Frequencies -- 922.6876 924.3605 928.9480 Red. masses -- 1.4420 1.4973 1.3702 Frc consts -- 0.7233 0.7538 0.6967 IR Inten -- 8.5821 4.9279 2.6426 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.02 0.03 0.02 -0.04 -0.05 0.00 0.02 0.01 2 7 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 3 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 -0.01 -0.01 0.02 0.02 0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 7 6 -0.09 0.03 0.05 -0.10 -0.02 0.03 0.00 0.01 0.01 8 1 0.60 0.01 -0.23 0.57 -0.05 -0.24 0.04 0.01 -0.01 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.01 -0.04 0.06 0.01 -0.02 0.00 -0.01 -0.01 11 1 -0.25 0.02 0.07 -0.34 0.02 0.14 -0.03 0.00 0.01 12 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 -0.01 0.00 13 6 0.02 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.11 -0.02 -0.01 0.07 0.00 0.00 0.02 15 1 -0.06 0.01 -0.09 -0.07 -0.01 -0.11 0.00 0.01 0.00 16 6 -0.02 -0.01 -0.05 0.03 0.01 0.04 -0.01 0.01 0.00 17 6 -0.02 0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 18 1 -0.05 0.01 0.03 -0.05 0.00 0.03 -0.01 0.00 0.00 19 6 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.01 -0.04 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 -0.01 -0.04 0.02 0.00 0.01 0.00 22 1 -0.03 0.05 -0.03 -0.02 0.03 -0.03 0.00 0.00 0.00 23 6 0.00 -0.02 0.03 -0.01 0.01 -0.02 0.01 -0.01 0.01 24 1 0.11 -0.02 0.04 -0.05 0.06 -0.02 0.02 -0.01 0.01 25 1 -0.03 -0.02 -0.08 0.01 -0.04 0.01 0.01 -0.01 0.00 26 6 0.02 0.07 -0.01 -0.02 -0.08 -0.01 -0.01 0.02 0.00 27 1 -0.03 -0.23 -0.09 0.03 0.21 0.07 -0.03 -0.05 -0.01 28 1 0.17 0.08 0.25 -0.17 -0.09 -0.26 0.03 0.02 0.07 29 6 -0.03 -0.01 -0.01 0.01 0.01 0.02 0.01 0.00 0.00 30 1 0.02 0.08 0.14 -0.06 -0.09 -0.12 0.04 0.04 0.04 31 1 -0.08 -0.17 -0.16 0.06 0.16 0.16 -0.01 -0.02 -0.03 32 6 0.02 -0.06 0.03 -0.02 0.07 0.00 0.00 -0.02 -0.01 33 1 -0.13 0.00 -0.21 0.15 0.02 0.24 -0.05 -0.01 -0.07 34 1 0.07 0.18 0.15 -0.07 -0.17 -0.13 0.03 0.05 0.02 35 1 0.00 0.03 -0.14 0.02 -0.04 0.12 -0.01 0.04 0.00 36 1 -0.01 0.01 -0.03 0.01 0.01 0.00 -0.02 0.00 0.02 37 6 0.03 0.00 -0.02 -0.03 0.00 0.01 0.03 -0.01 -0.03 38 1 0.05 -0.01 0.01 -0.03 0.01 0.00 0.08 0.05 -0.05 39 1 0.04 -0.01 0.00 -0.04 0.01 0.01 -0.02 0.02 0.03 40 6 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 41 1 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.04 42 1 0.00 -0.03 0.03 0.01 0.02 -0.04 0.02 -0.01 -0.01 43 6 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 0.02 44 1 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.06 -0.02 0.03 45 1 -0.01 -0.01 0.01 0.02 0.00 -0.02 0.00 0.00 -0.03 46 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 47 1 0.02 0.02 -0.03 -0.02 -0.01 0.02 -0.04 -0.05 0.07 48 1 -0.02 -0.04 0.00 0.01 0.03 0.00 -0.01 0.11 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 50 6 0.01 0.00 -0.02 0.00 0.00 0.01 -0.06 -0.02 0.10 51 1 -0.07 -0.03 0.06 0.05 0.02 -0.04 0.46 0.17 -0.46 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.02 0.00 0.01 0.01 0.00 -0.01 0.07 0.03 -0.08 54 1 0.08 0.04 -0.09 -0.04 -0.02 0.05 -0.42 -0.17 0.44 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 59 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 60 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 62 1 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.04 0.12 0.03 63 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.03 0.01 -0.05 64 1 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.07 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 78 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 79 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 91 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 92 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 94 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 936.0073 945.1063 953.4800 Red. masses -- 2.4527 2.7579 2.4307 Frc consts -- 1.2660 1.4514 1.3020 IR Inten -- 21.5766 20.4936 11.9047 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.01 0.02 -0.06 -0.05 -0.09 -0.03 2 7 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.04 -0.03 3 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 4 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.05 -0.02 8 1 0.02 0.00 -0.01 0.07 0.01 0.00 -0.04 -0.06 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.02 0.03 -0.01 11 1 -0.02 0.00 0.01 -0.11 0.01 0.01 0.09 0.02 -0.05 12 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.03 0.01 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 14 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 -0.04 -0.10 15 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.05 -0.06 16 6 -0.01 0.00 0.01 -0.05 0.03 0.10 0.03 -0.02 -0.03 17 6 0.00 -0.01 0.01 0.01 -0.01 0.06 0.08 0.08 -0.04 18 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 20 1 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.03 0.01 -0.05 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.11 0.04 22 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 -0.05 23 6 0.00 0.00 0.00 0.06 -0.04 0.02 -0.05 -0.02 0.00 24 1 -0.01 0.00 0.00 -0.02 -0.02 0.02 0.07 0.02 0.01 25 1 0.01 0.00 0.01 0.08 -0.05 0.08 -0.08 0.02 -0.12 26 6 -0.01 0.00 0.00 -0.09 0.07 0.09 0.09 0.04 0.03 27 1 -0.01 0.02 0.01 -0.21 0.07 0.19 0.07 0.03 0.05 28 1 -0.01 0.00 -0.01 -0.12 0.10 0.25 -0.03 0.06 0.09 29 6 0.01 0.00 0.00 0.22 0.02 -0.08 0.02 0.01 -0.02 30 1 0.02 0.00 -0.01 0.28 0.10 0.06 -0.06 -0.08 -0.03 31 1 0.01 0.03 0.02 0.28 0.09 -0.01 0.05 -0.09 -0.09 32 6 -0.01 0.00 -0.01 -0.12 -0.11 -0.12 -0.05 0.00 0.05 33 1 -0.01 -0.01 0.00 -0.38 -0.16 -0.08 -0.05 -0.02 0.10 34 1 0.00 -0.01 -0.02 -0.11 -0.03 -0.09 -0.12 -0.06 0.06 35 1 -0.01 0.01 0.03 -0.11 0.07 0.38 0.01 -0.15 -0.04 36 1 0.00 -0.01 0.02 -0.02 0.02 0.02 0.06 0.12 -0.10 37 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.01 -0.10 38 1 0.00 0.02 -0.01 0.05 0.10 -0.09 0.02 0.23 -0.24 39 1 0.00 0.00 0.00 -0.08 0.03 0.05 -0.10 0.03 0.08 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 0.04 41 1 0.01 0.00 0.02 -0.06 -0.01 0.08 0.00 -0.07 0.12 42 1 -0.01 0.01 0.00 0.02 0.01 -0.03 0.22 -0.02 -0.17 43 6 0.00 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.01 0.15 44 1 0.00 0.01 -0.01 -0.08 0.02 -0.01 -0.37 -0.14 0.21 45 1 -0.01 0.01 0.01 0.03 0.01 -0.07 0.02 -0.03 -0.18 46 6 0.01 0.00 0.00 0.02 0.00 -0.02 -0.04 -0.02 -0.07 47 1 0.00 0.01 0.00 -0.02 -0.01 0.02 -0.12 -0.14 0.19 48 1 0.01 0.00 0.00 0.05 0.03 0.00 0.08 0.25 -0.01 49 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 50 6 0.01 0.00 -0.01 0.02 0.01 -0.02 0.03 0.07 0.03 51 1 -0.04 -0.02 0.05 -0.10 -0.04 0.11 -0.01 0.03 0.12 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 53 6 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.03 -0.01 54 1 0.03 0.02 -0.03 0.07 0.02 -0.05 0.02 -0.02 -0.06 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 56 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 58 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.02 -0.05 59 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.07 0.04 0.08 60 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.04 0.01 61 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 0.02 62 1 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.05 0.02 63 1 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 64 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.06 0.02 65 8 -0.05 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.07 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 67 6 0.06 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.05 0.03 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 70 6 -0.07 0.02 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 71 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 -0.04 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 73 8 0.02 0.09 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 74 6 0.12 -0.03 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 75 1 0.08 -0.06 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 76 6 0.00 -0.10 0.02 0.00 0.01 0.00 0.00 0.00 0.00 77 1 0.05 0.18 -0.08 -0.01 -0.02 0.01 0.00 0.00 0.00 78 1 -0.20 -0.20 0.23 0.02 0.02 -0.02 0.00 0.00 0.00 79 1 -0.13 -0.03 0.11 0.01 0.01 -0.01 0.00 0.00 0.00 80 6 -0.03 0.08 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 81 1 -0.04 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 82 1 -0.23 0.19 -0.11 0.03 -0.02 0.01 -0.01 0.00 0.00 83 1 -0.05 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 84 13 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 85 6 -0.03 0.05 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 86 1 -0.27 0.25 0.22 0.01 -0.01 -0.01 -0.01 0.01 0.00 87 1 0.00 -0.05 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 88 1 -0.13 0.10 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 89 6 -0.04 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.07 0.03 -0.09 -0.01 0.00 0.01 0.00 0.00 -0.01 91 1 0.02 0.24 -0.11 0.00 -0.02 0.01 0.00 0.01 -0.01 92 1 0.14 -0.34 0.05 -0.01 0.02 0.00 0.00 -0.01 0.00 93 1 0.11 -0.11 -0.23 -0.01 0.01 0.02 0.00 0.00 -0.01 94 1 -0.09 0.06 0.08 0.01 0.00 -0.01 0.00 0.00 0.01 109 110 111 A A A Frequencies -- 956.1922 958.7085 968.7161 Red. masses -- 1.1682 2.7302 1.5274 Frc consts -- 0.6293 1.4785 0.8445 IR Inten -- 1.4217 9.0667 3.4369 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.05 -0.10 -0.04 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.04 -0.02 0.04 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.04 0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.03 -0.07 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.08 0.02 -0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.04 0.04 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.06 -0.06 -0.13 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 -0.06 -0.08 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.05 -0.10 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.03 -0.02 0.06 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.04 0.03 -0.07 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.15 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.02 -0.07 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.08 0.01 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.08 -0.01 -0.13 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.07 0.06 0.05 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.03 0.03 0.07 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.05 0.09 0.16 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.03 -0.09 -0.12 0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.06 -0.02 0.05 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.17 -0.04 0.09 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.12 -0.03 0.07 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.02 -0.10 -0.02 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.03 0.12 -0.20 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.06 -0.03 0.09 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.04 -0.16 0.25 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.01 -0.06 0.08 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.09 0.06 -0.02 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.09 0.06 -0.03 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.08 0.05 -0.04 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.10 -0.01 -0.07 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.22 -0.07 -0.05 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.12 -0.03 -0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.03 -0.02 0.11 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.07 0.11 -0.18 0.00 0.00 0.00 48 1 0.00 0.01 0.00 -0.16 -0.30 0.04 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.03 0.05 -0.06 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.07 -0.05 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.12 0.03 -0.24 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.05 -0.01 0.01 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.04 -0.05 0.11 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.03 0.04 0.03 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.09 -0.03 0.09 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.08 -0.05 -0.10 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.03 -0.06 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.03 -0.10 -0.03 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.03 0.04 0.03 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 -0.12 -0.03 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 67 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 73 8 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.04 0.03 74 6 0.00 -0.03 0.02 0.01 0.00 0.00 0.05 0.05 -0.07 75 1 -0.03 0.30 -0.19 0.00 0.01 -0.01 0.03 0.25 -0.20 76 6 0.07 0.00 0.03 0.00 -0.01 0.00 -0.06 -0.04 0.11 77 1 -0.12 0.07 -0.12 0.00 0.01 -0.01 -0.24 -0.39 0.17 78 1 -0.28 -0.30 0.10 -0.02 -0.02 0.02 -0.05 -0.13 -0.10 79 1 0.06 0.37 -0.25 0.00 0.01 0.00 0.10 0.03 -0.14 80 6 -0.07 -0.04 0.00 0.00 0.00 0.00 0.07 -0.04 -0.09 81 1 -0.15 0.38 -0.21 -0.01 0.01 -0.01 -0.18 0.12 0.09 82 1 0.35 -0.19 0.20 0.00 0.01 0.00 -0.20 0.26 0.06 83 1 0.10 0.16 -0.02 0.00 0.00 0.00 0.34 -0.40 0.31 84 13 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 86 1 -0.01 0.01 0.01 0.01 0.00 -0.01 0.04 -0.03 -0.03 87 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 88 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 90 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 91 1 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.01 -0.06 0.03 92 1 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.04 0.09 -0.02 93 1 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 94 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.03 -0.01 112 113 114 A A A Frequencies -- 976.1368 976.8486 983.5093 Red. masses -- 2.4659 2.8275 2.3396 Frc consts -- 1.3843 1.5897 1.3334 IR Inten -- 6.7117 4.2969 19.6205 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 0.04 -0.04 0.00 0.00 0.01 -0.02 2 7 0.01 0.00 0.00 -0.04 0.05 -0.01 0.01 0.12 0.00 3 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.03 0.01 0.01 -0.01 0.01 0.00 5 6 -0.01 -0.01 -0.01 0.02 0.03 0.05 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 0.00 0.01 7 6 0.01 0.03 0.02 -0.03 -0.11 -0.07 0.01 0.03 0.03 8 1 0.01 0.03 0.02 -0.02 -0.11 -0.08 0.01 0.03 0.04 9 6 0.00 -0.01 0.00 0.00 0.04 -0.01 0.00 -0.02 0.01 10 6 0.00 -0.01 -0.01 0.02 0.05 0.05 -0.01 -0.02 -0.03 11 1 -0.01 -0.01 -0.01 0.04 0.04 0.05 -0.02 -0.02 -0.03 12 6 -0.01 -0.01 0.00 0.02 0.04 0.02 0.00 -0.01 0.00 13 6 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.00 -0.01 -0.01 14 1 0.02 0.03 0.04 -0.08 -0.10 -0.17 0.01 0.02 0.02 15 1 0.00 0.03 0.02 -0.01 -0.11 -0.09 0.00 0.02 0.00 16 6 -0.01 -0.01 0.00 0.04 0.03 0.02 0.04 0.01 -0.02 17 6 0.02 0.00 0.01 -0.09 -0.03 -0.04 -0.01 -0.07 -0.07 18 1 -0.02 0.01 -0.05 0.07 -0.04 0.19 -0.02 0.01 -0.06 19 6 0.00 0.00 -0.01 0.02 -0.01 0.04 0.00 0.01 -0.01 20 1 0.01 0.00 0.02 -0.04 0.01 -0.06 0.00 0.02 -0.01 21 1 -0.01 0.05 -0.02 0.03 -0.19 0.08 0.00 0.03 -0.01 22 1 0.00 0.00 0.02 -0.01 -0.01 -0.06 0.00 0.02 -0.01 23 6 0.01 0.01 0.02 -0.04 -0.03 -0.07 0.02 0.00 0.02 24 1 0.02 0.02 0.02 -0.09 -0.08 -0.07 0.02 0.03 0.02 25 1 0.01 0.02 0.00 -0.01 -0.09 0.01 0.01 0.01 0.01 26 6 0.01 0.00 -0.01 -0.05 0.00 0.03 -0.03 0.02 0.04 27 1 0.00 0.00 0.00 -0.03 0.01 0.02 -0.08 0.03 0.08 28 1 0.02 -0.01 -0.02 -0.10 0.02 0.10 -0.02 0.02 0.06 29 6 0.00 0.00 0.01 0.02 0.00 -0.03 0.04 -0.02 -0.04 30 1 0.01 0.01 0.00 0.01 0.00 0.04 0.04 -0.02 -0.05 31 1 -0.01 0.01 0.01 0.07 -0.02 -0.03 0.01 -0.01 -0.05 32 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.04 0.01 0.03 33 1 0.02 0.00 0.00 -0.13 -0.03 0.01 -0.15 -0.04 0.15 34 1 0.01 0.00 -0.02 -0.05 0.01 0.04 -0.05 -0.04 0.00 35 1 -0.02 -0.03 0.02 0.07 0.16 -0.01 0.04 0.01 -0.01 36 1 0.02 0.00 0.01 -0.13 0.00 -0.03 -0.07 -0.06 0.00 37 6 -0.02 -0.01 0.01 0.09 0.04 -0.03 -0.01 0.00 0.09 38 1 -0.01 0.00 0.01 -0.01 -0.07 0.00 0.00 -0.30 0.33 39 1 -0.02 -0.01 0.03 0.10 0.05 -0.20 0.03 0.00 -0.15 40 6 -0.02 0.01 -0.01 0.08 -0.04 0.04 -0.01 0.04 -0.04 41 1 -0.03 0.01 0.01 0.13 -0.02 -0.14 0.15 0.09 -0.30 42 1 0.00 0.02 -0.04 -0.02 -0.13 0.20 -0.08 -0.01 0.07 43 6 0.02 0.00 0.00 -0.07 -0.04 0.01 0.03 -0.10 0.01 44 1 0.00 -0.04 0.01 0.03 0.15 -0.05 0.32 -0.07 -0.01 45 1 0.03 -0.01 -0.05 -0.17 0.02 0.21 -0.09 0.00 0.17 46 6 -0.01 -0.02 -0.01 0.01 0.08 0.03 -0.06 0.01 -0.04 47 1 -0.02 -0.05 0.05 0.05 0.17 -0.16 -0.02 -0.06 0.07 48 1 0.02 0.05 0.00 -0.09 -0.11 -0.02 -0.03 0.15 -0.02 49 6 -0.01 0.01 0.00 0.03 -0.04 0.01 -0.01 -0.03 0.00 50 6 -0.01 0.04 0.00 0.03 -0.11 -0.01 0.01 0.11 0.04 51 1 -0.01 0.03 0.01 0.04 -0.11 -0.02 0.00 0.12 0.04 52 6 -0.01 0.00 -0.01 0.04 0.00 0.04 -0.03 -0.03 -0.03 53 6 0.01 -0.04 0.00 -0.06 0.14 0.00 -0.04 -0.04 -0.05 54 1 0.01 -0.04 -0.01 -0.06 0.15 0.00 -0.05 -0.05 -0.06 55 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.07 -0.02 56 6 0.00 0.01 0.00 0.00 -0.05 -0.01 0.03 -0.07 -0.01 57 6 0.01 0.00 0.01 -0.04 -0.02 -0.04 0.04 -0.04 0.02 58 1 0.02 0.00 0.01 -0.12 0.01 -0.10 -0.14 0.05 -0.13 59 1 0.02 0.00 0.02 -0.02 0.01 0.00 0.17 0.10 0.22 60 1 0.01 0.00 0.01 -0.04 0.03 -0.03 0.03 0.11 0.06 61 6 0.00 0.01 0.00 0.02 -0.01 0.01 0.04 0.06 0.05 62 1 0.01 -0.02 0.00 -0.04 0.13 0.02 -0.02 0.18 0.06 63 1 0.01 0.03 0.02 -0.06 -0.14 -0.11 -0.03 -0.03 -0.03 64 1 0.01 -0.01 0.01 -0.04 0.10 -0.02 -0.01 0.18 0.03 65 8 0.04 0.02 0.05 0.01 0.00 0.01 0.00 0.00 0.00 66 6 -0.06 -0.01 0.05 -0.02 0.00 0.01 -0.01 0.00 0.00 67 6 0.01 0.03 0.00 0.00 0.01 0.00 0.01 0.00 0.00 68 8 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 69 8 0.01 -0.04 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.01 70 6 0.03 -0.01 -0.04 0.01 0.00 -0.01 -0.01 0.01 0.01 71 6 -0.07 0.03 0.09 -0.02 0.01 0.02 0.01 -0.01 -0.01 72 8 0.04 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 73 8 -0.10 0.00 0.10 -0.03 0.00 0.03 0.01 0.00 -0.01 74 6 0.11 -0.08 -0.05 0.03 -0.02 -0.02 -0.01 0.01 0.00 75 1 0.14 -0.17 -0.02 0.04 -0.04 -0.01 -0.01 0.01 0.00 76 6 0.06 -0.07 -0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 77 1 0.11 0.33 -0.19 0.03 0.09 -0.05 -0.01 -0.02 0.01 78 1 -0.22 -0.21 0.25 -0.06 -0.06 0.07 0.02 0.02 -0.02 79 1 -0.11 0.06 0.06 -0.03 0.02 0.02 0.01 -0.01 0.00 80 6 -0.05 0.09 -0.04 -0.01 0.02 -0.01 0.00 -0.01 0.00 81 1 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 82 1 -0.19 0.13 -0.13 -0.05 0.04 -0.03 0.02 -0.01 0.01 83 1 -0.13 0.06 -0.07 -0.03 0.01 -0.02 0.01 0.00 0.01 84 13 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 85 6 -0.02 -0.05 -0.07 0.00 -0.01 -0.02 -0.01 0.00 0.00 86 1 0.27 -0.18 -0.23 0.07 -0.05 -0.06 0.02 -0.01 -0.02 87 1 0.05 0.07 0.08 0.01 0.02 0.02 0.01 0.01 0.01 88 1 0.01 0.04 0.13 0.00 0.01 0.03 -0.01 0.02 0.02 89 6 0.04 0.00 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 90 1 -0.06 -0.02 0.08 -0.02 -0.01 0.02 0.02 0.00 -0.02 91 1 0.00 -0.22 0.10 0.00 -0.07 0.03 0.00 0.05 -0.02 92 1 -0.09 0.23 -0.03 -0.03 0.07 -0.01 0.03 -0.07 0.01 93 1 -0.08 0.04 0.17 -0.02 0.01 0.05 0.00 0.00 0.00 94 1 0.03 -0.03 -0.04 0.01 -0.01 -0.01 -0.01 0.01 0.01 115 116 117 A A A Frequencies -- 986.7594 991.6215 995.6198 Red. masses -- 3.4181 2.0856 2.5408 Frc consts -- 1.9609 1.2083 1.4839 IR Inten -- 2.7552 19.2626 5.8389 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.01 0.06 0.00 0.00 0.00 0.00 0.06 0.00 2 7 0.04 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 0.01 3 8 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 4 8 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.01 0.03 0.07 0.08 6 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.03 0.04 0.09 7 6 -0.07 -0.13 -0.15 0.00 0.00 0.01 0.03 -0.05 0.08 8 1 -0.04 -0.13 -0.18 0.00 0.00 0.01 0.02 -0.06 0.10 9 6 -0.01 0.08 -0.04 0.00 0.00 0.00 0.02 -0.05 0.07 10 6 0.07 0.10 0.15 -0.01 -0.01 -0.01 -0.06 -0.08 -0.12 11 1 0.04 0.12 0.16 0.00 -0.01 -0.01 0.00 -0.12 -0.14 12 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.03 -0.01 0.01 13 6 0.01 0.04 0.04 0.00 0.00 -0.01 -0.04 0.06 -0.11 14 1 -0.06 -0.10 -0.11 -0.01 -0.01 -0.02 -0.14 -0.14 -0.32 15 1 0.01 -0.11 -0.03 0.00 -0.01 -0.01 -0.06 -0.15 -0.23 16 6 -0.06 0.02 0.02 0.00 0.00 0.00 -0.01 0.03 0.02 17 6 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.05 -0.03 0.06 18 1 0.11 -0.04 0.28 0.00 0.00 0.00 0.06 -0.04 0.16 19 6 0.02 -0.07 0.06 0.00 0.01 0.00 0.02 0.11 0.02 20 1 0.00 -0.06 0.02 -0.01 0.01 -0.02 -0.15 0.21 -0.30 21 1 0.03 -0.17 0.08 0.00 -0.02 0.01 0.03 -0.31 0.11 22 1 0.02 -0.08 0.03 -0.01 0.01 -0.02 -0.08 0.15 -0.29 23 6 -0.02 -0.03 -0.09 0.00 0.00 0.00 -0.04 -0.06 -0.01 24 1 -0.17 -0.17 -0.11 0.01 0.00 0.00 0.07 -0.04 0.00 25 1 0.03 -0.09 0.10 0.00 0.00 -0.01 -0.06 -0.10 -0.12 26 6 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.03 27 1 0.03 -0.11 -0.13 0.00 0.00 0.00 -0.03 -0.05 -0.02 28 1 -0.02 0.00 0.09 0.01 0.00 0.00 0.12 -0.04 -0.08 29 6 0.00 0.02 0.02 0.00 0.00 0.00 -0.04 -0.02 0.03 30 1 0.07 0.12 0.14 0.00 0.00 -0.01 0.01 0.03 -0.03 31 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.05 0.07 32 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.04 0.01 -0.04 33 1 -0.04 0.00 -0.17 -0.01 0.00 0.02 0.08 0.02 -0.06 34 1 0.13 0.11 0.01 0.00 0.00 0.00 0.11 0.04 -0.07 35 1 -0.05 0.15 0.08 0.00 0.00 -0.01 0.00 0.09 -0.01 36 1 -0.04 -0.02 0.06 0.00 -0.01 0.00 -0.08 -0.04 0.11 37 6 0.02 0.00 0.01 0.00 0.00 0.01 0.04 -0.01 -0.01 38 1 0.04 -0.05 0.05 0.02 -0.03 0.04 0.05 0.02 -0.03 39 1 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.00 40 6 -0.04 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 41 1 -0.03 0.01 0.01 0.02 0.01 -0.02 -0.03 0.00 0.02 42 1 -0.08 0.01 0.05 -0.01 0.01 0.00 -0.05 -0.02 0.07 43 6 0.03 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.02 -0.04 44 1 0.08 -0.02 -0.02 0.04 -0.02 0.00 0.02 0.06 -0.05 45 1 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 0.03 46 6 0.01 -0.07 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.02 47 1 0.02 -0.16 0.14 0.00 0.00 0.00 0.02 -0.05 0.05 48 1 0.07 0.10 0.01 0.00 0.01 0.00 0.06 0.06 -0.01 49 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 50 6 -0.04 0.16 0.01 0.00 0.01 0.00 -0.01 0.05 0.00 51 1 -0.06 0.16 0.02 0.00 0.01 0.00 -0.05 0.04 0.03 52 6 -0.06 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.01 53 6 0.05 -0.17 -0.02 0.00 0.00 0.00 0.01 -0.05 0.00 54 1 0.05 -0.18 -0.03 0.00 0.00 -0.01 0.02 -0.05 -0.02 55 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 56 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 57 6 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.00 0.02 58 1 0.10 0.00 0.09 -0.01 0.01 -0.01 0.04 0.00 0.03 59 1 0.06 0.01 0.05 0.02 0.01 0.02 0.02 0.00 0.01 60 1 0.06 0.00 0.06 0.00 0.01 0.00 0.01 0.00 0.01 61 6 -0.01 0.04 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 62 1 0.05 -0.09 -0.01 0.00 0.02 0.01 0.01 -0.03 0.00 63 1 0.07 0.17 0.12 0.00 -0.01 0.00 0.02 0.06 0.04 64 1 0.04 -0.07 0.03 0.00 0.02 0.00 0.01 -0.02 0.01 65 8 0.00 0.00 0.00 -0.05 -0.03 -0.07 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.07 0.03 -0.06 0.00 0.00 0.01 67 6 0.00 0.00 0.00 -0.03 -0.05 0.04 0.00 0.00 0.00 68 8 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 69 8 0.00 0.00 0.00 -0.06 -0.01 0.11 0.00 0.00 -0.01 70 6 0.00 0.00 0.00 0.05 -0.05 -0.04 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.03 0.03 0.03 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.03 0.05 0.01 0.00 0.00 0.00 73 8 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.06 -0.06 -0.03 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.02 0.06 -0.04 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.04 -0.04 0.04 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 80 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.06 0.04 -0.04 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.04 0.02 -0.02 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.05 0.07 0.08 0.00 0.00 -0.01 86 1 -0.01 0.00 0.00 -0.38 0.25 0.33 0.02 -0.01 -0.02 87 1 0.00 0.00 0.00 -0.08 -0.11 -0.11 0.01 0.01 0.01 88 1 0.00 0.00 0.00 0.03 -0.10 -0.23 0.00 0.01 0.01 89 6 0.00 0.00 0.00 0.06 0.04 -0.08 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.11 -0.01 0.11 0.01 0.00 -0.01 91 1 0.00 0.00 0.00 -0.03 -0.32 0.14 0.00 0.02 -0.01 92 1 0.00 0.01 0.00 -0.18 0.45 -0.07 0.01 -0.02 0.01 93 1 0.00 0.00 0.00 0.10 -0.05 -0.22 -0.01 0.00 0.01 94 1 0.00 0.00 0.00 0.08 -0.12 -0.08 0.00 0.01 0.01 118 119 120 A A A Frequencies -- 1002.9619 1019.4249 1027.4772 Red. masses -- 2.1628 2.4643 2.2435 Frc consts -- 1.2818 1.5089 1.3955 IR Inten -- 3.4101 53.0854 23.9669 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.02 0.01 0.08 0.04 0.02 0.06 0.05 2 7 -0.02 -0.05 0.03 -0.01 0.12 -0.04 0.07 0.01 -0.04 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 7 6 -0.02 -0.04 -0.04 -0.01 -0.02 -0.01 0.00 -0.01 0.01 8 1 -0.01 -0.04 -0.04 0.00 -0.02 -0.02 0.00 -0.01 0.00 9 6 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 10 6 0.01 0.02 0.03 0.01 -0.01 0.01 0.00 -0.02 -0.01 11 1 0.02 0.03 0.02 -0.01 -0.01 0.02 -0.02 -0.04 0.00 12 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 13 6 0.00 0.02 0.01 0.00 0.03 0.00 0.00 0.02 -0.01 14 1 -0.03 -0.04 -0.06 -0.04 -0.05 -0.07 -0.03 -0.04 -0.06 15 1 0.00 -0.05 -0.03 0.00 -0.06 -0.04 -0.01 -0.04 -0.04 16 6 -0.06 0.01 0.00 -0.03 -0.02 -0.02 -0.07 -0.05 0.04 17 6 0.06 0.03 0.03 0.07 -0.07 -0.03 0.11 -0.02 -0.07 18 1 0.04 -0.02 0.12 0.05 -0.02 0.13 0.03 -0.01 0.08 19 6 0.01 -0.01 0.02 0.01 0.01 0.02 0.00 0.02 0.01 20 1 -0.02 0.01 -0.03 -0.04 0.04 -0.07 -0.03 0.04 -0.06 21 1 0.01 -0.10 0.04 0.02 -0.11 0.05 0.01 -0.06 0.02 22 1 -0.01 -0.01 -0.03 -0.01 0.02 -0.07 -0.02 0.03 -0.06 23 6 0.00 -0.03 0.00 0.04 -0.03 0.00 0.02 0.01 -0.02 24 1 0.01 -0.06 0.00 -0.04 -0.08 -0.01 -0.07 -0.05 -0.03 25 1 -0.01 -0.02 -0.01 0.05 -0.04 0.07 0.03 0.02 0.06 26 6 0.03 0.00 -0.05 -0.03 0.01 -0.02 -0.01 -0.03 -0.07 27 1 0.03 -0.09 -0.09 -0.09 -0.07 -0.01 -0.01 -0.10 -0.10 28 1 0.08 0.00 0.00 0.11 -0.01 0.01 0.10 -0.04 -0.05 29 6 -0.01 0.01 0.04 0.02 -0.02 0.01 0.03 0.02 0.05 30 1 0.07 0.09 0.05 0.11 0.06 -0.02 0.10 0.11 0.08 31 1 -0.09 0.02 0.02 -0.09 0.02 -0.01 0.01 0.07 0.08 32 6 0.02 -0.01 -0.03 -0.01 0.02 0.00 0.00 -0.02 -0.03 33 1 0.03 0.01 -0.09 -0.05 -0.01 0.09 0.10 0.01 -0.09 34 1 0.13 0.07 -0.05 0.11 -0.01 -0.10 0.08 0.01 -0.07 35 1 -0.08 -0.03 0.06 -0.06 -0.08 0.09 -0.12 -0.13 0.29 36 1 0.07 0.04 0.01 0.12 -0.16 0.07 0.27 -0.11 -0.13 37 6 -0.03 -0.09 0.07 -0.06 0.01 0.05 -0.11 0.08 -0.01 38 1 0.15 0.00 0.10 -0.11 -0.11 0.13 -0.34 0.04 -0.09 39 1 -0.08 -0.07 0.27 0.00 -0.02 -0.06 0.03 -0.02 -0.11 40 6 -0.07 0.07 -0.07 0.00 0.00 -0.05 0.02 -0.06 0.04 41 1 -0.16 0.05 0.09 0.19 0.02 -0.16 0.12 -0.05 0.02 42 1 0.03 0.11 -0.22 0.04 0.08 -0.13 0.06 0.04 -0.06 43 6 0.08 0.02 -0.02 0.01 -0.06 0.08 -0.01 0.01 0.03 44 1 0.07 -0.17 0.05 0.05 -0.15 0.11 -0.13 0.03 0.03 45 1 0.21 -0.07 -0.16 -0.06 0.01 -0.02 -0.06 0.05 -0.05 46 6 -0.01 0.06 -0.07 -0.05 -0.08 -0.07 -0.07 0.02 0.12 47 1 -0.12 0.03 0.05 -0.10 -0.22 0.21 0.03 0.18 -0.22 48 1 0.01 0.18 -0.05 0.08 0.22 0.00 -0.13 -0.32 0.06 49 6 -0.03 -0.01 0.03 0.01 -0.01 0.01 0.03 0.02 -0.04 50 6 0.04 -0.05 0.00 0.06 -0.09 0.02 -0.04 0.02 -0.01 51 1 0.00 -0.08 0.09 0.13 -0.12 0.06 -0.01 0.06 -0.12 52 6 0.03 -0.02 0.02 0.05 0.02 0.05 -0.02 -0.01 -0.02 53 6 -0.06 0.11 -0.01 0.03 0.04 0.05 -0.02 0.01 -0.02 54 1 -0.05 0.12 -0.01 0.04 0.04 0.03 -0.03 0.01 0.01 55 6 0.02 -0.02 0.01 -0.01 0.07 0.02 0.01 -0.02 -0.01 56 6 0.01 -0.03 -0.01 -0.02 0.07 0.01 0.00 -0.03 0.01 57 6 -0.01 -0.05 -0.03 -0.07 0.04 -0.04 0.03 -0.03 0.01 58 1 -0.22 0.04 -0.20 0.12 -0.04 0.11 -0.11 0.02 -0.10 59 1 0.11 0.08 0.16 -0.18 -0.10 -0.24 0.10 0.06 0.15 60 1 -0.04 0.11 0.00 -0.07 -0.12 -0.10 0.03 0.08 0.06 61 6 0.05 -0.02 0.03 -0.05 -0.04 -0.06 0.02 0.01 0.03 62 1 -0.08 0.21 0.05 0.04 -0.22 -0.07 -0.02 0.12 0.04 63 1 -0.10 -0.24 -0.17 0.05 0.11 0.08 -0.03 -0.09 -0.07 64 1 -0.05 0.19 -0.02 0.03 -0.21 -0.02 -0.02 0.09 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1037.2816 1048.3215 1048.9730 Red. masses -- 2.5265 1.5658 1.5326 Frc consts -- 1.6016 1.0138 0.9936 IR Inten -- 10.5344 5.5517 7.5137 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.11 -0.02 0.00 0.01 0.02 -0.01 0.00 0.01 2 7 0.01 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 3 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 6 6 -0.01 0.00 -0.04 0.01 0.01 0.04 0.01 0.00 0.02 7 6 -0.03 -0.02 -0.07 0.03 -0.05 0.08 0.01 -0.03 0.04 8 1 -0.02 -0.01 -0.10 0.09 -0.11 0.18 0.05 -0.06 0.10 9 6 0.00 0.04 0.00 0.00 -0.03 0.01 0.00 -0.02 0.00 10 6 0.02 0.01 0.03 0.01 0.02 0.01 0.01 0.01 0.00 11 1 -0.03 0.02 0.05 -0.03 0.09 0.02 -0.02 0.04 0.01 12 6 -0.04 -0.03 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 13 6 0.02 0.03 0.05 -0.01 0.08 -0.04 0.00 0.05 -0.02 14 1 -0.02 -0.04 -0.01 -0.13 -0.13 -0.23 -0.08 -0.08 -0.13 15 1 0.01 -0.05 0.01 -0.03 -0.15 -0.16 -0.01 -0.09 -0.09 16 6 0.04 -0.02 -0.08 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 17 6 0.02 -0.04 0.06 0.00 0.00 0.01 0.01 0.00 0.00 18 1 0.06 -0.02 0.18 0.10 -0.03 0.28 0.07 -0.02 0.18 19 6 0.02 0.01 0.06 -0.04 -0.03 -0.09 -0.02 -0.01 -0.05 20 1 -0.08 0.07 -0.14 0.13 -0.11 0.22 0.06 -0.05 0.10 21 1 0.05 -0.29 0.13 -0.06 0.44 -0.20 -0.03 0.22 -0.10 22 1 -0.02 0.01 -0.13 0.04 -0.03 0.22 0.02 -0.01 0.10 23 6 0.12 -0.07 0.05 0.03 0.01 -0.04 0.02 0.01 -0.02 24 1 -0.04 -0.09 0.03 -0.14 -0.06 -0.06 -0.08 -0.04 -0.03 25 1 0.14 -0.03 0.16 0.07 0.02 0.14 0.04 0.03 0.09 26 6 -0.02 0.07 0.09 -0.01 0.01 0.04 0.00 0.01 0.01 27 1 -0.16 0.11 0.23 0.01 0.04 0.03 0.01 0.01 0.00 28 1 0.07 0.04 -0.01 -0.06 0.02 0.02 -0.02 0.01 0.01 29 6 -0.02 -0.09 -0.10 -0.01 -0.02 -0.04 0.00 0.00 -0.01 30 1 -0.07 -0.18 -0.27 -0.04 -0.05 -0.04 0.00 -0.01 -0.01 31 1 -0.14 -0.10 -0.15 -0.01 -0.06 -0.07 -0.01 -0.02 -0.03 32 6 0.02 0.09 0.05 0.01 0.01 0.01 0.00 0.00 0.00 33 1 -0.02 0.01 0.25 -0.01 0.01 0.02 0.00 0.00 0.00 34 1 -0.01 -0.09 -0.05 -0.01 0.00 0.02 0.01 0.00 0.00 35 1 0.07 -0.16 -0.31 0.01 0.00 -0.08 -0.01 -0.02 -0.02 36 1 0.09 -0.12 0.12 0.01 -0.03 0.03 0.04 -0.01 -0.01 37 6 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 38 1 -0.11 0.10 -0.12 -0.02 0.01 -0.02 -0.01 0.00 0.00 39 1 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.03 40 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 41 1 -0.02 -0.02 0.08 -0.02 -0.01 0.04 0.00 0.00 0.01 42 1 0.02 0.03 -0.04 -0.02 0.01 0.01 0.03 0.02 -0.05 43 6 -0.02 0.04 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 44 1 -0.09 0.06 -0.03 0.00 -0.01 0.00 -0.02 -0.02 0.01 45 1 0.01 0.01 -0.04 0.02 0.00 -0.02 0.02 -0.01 -0.02 46 6 0.01 0.02 0.03 0.00 -0.02 0.00 0.00 0.02 0.00 47 1 0.02 0.08 -0.08 -0.01 -0.03 0.02 -0.01 0.05 -0.04 48 1 -0.02 -0.10 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 49 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 50 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.03 -0.02 0.02 51 1 -0.03 0.03 -0.03 -0.05 0.03 -0.04 0.09 -0.06 0.07 52 6 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 53 6 0.00 -0.01 -0.01 0.03 0.03 0.04 -0.05 -0.05 -0.07 54 1 -0.01 -0.01 0.00 0.06 0.07 0.08 -0.12 -0.12 -0.16 55 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 56 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 6 0.02 -0.01 0.01 0.01 -0.06 -0.02 -0.01 0.11 0.03 58 1 -0.02 0.01 -0.02 -0.20 0.04 -0.20 0.36 -0.07 0.35 59 1 0.04 0.02 0.05 0.13 0.08 0.18 -0.23 -0.14 -0.32 60 1 0.02 0.02 0.03 -0.02 0.11 0.01 0.04 -0.20 -0.01 61 6 0.01 0.01 0.01 -0.03 -0.01 -0.02 0.06 0.01 0.05 62 1 -0.01 0.05 0.02 0.03 -0.10 -0.03 -0.08 0.23 0.07 63 1 -0.01 -0.04 -0.02 0.04 0.08 0.05 -0.08 -0.21 -0.13 64 1 -0.01 0.05 0.00 0.02 -0.12 -0.02 -0.04 0.24 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1052.1627 1067.7476 1069.0534 Red. masses -- 1.9229 2.0327 2.3412 Frc consts -- 1.2542 1.3654 1.5765 IR Inten -- 6.4561 6.7050 14.7522 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 -0.08 -0.03 -0.01 0.00 0.03 0.00 -0.02 2 7 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.11 0.01 0.01 3 8 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.04 -0.04 -0.04 -0.04 -0.08 -0.10 -0.02 -0.03 -0.03 6 6 0.00 0.00 -0.03 -0.01 0.00 -0.07 0.01 0.00 -0.03 7 6 -0.01 -0.03 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.05 -0.07 0.07 0.03 -0.01 0.03 0.02 0.00 0.00 9 6 -0.01 0.03 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 10 6 -0.01 0.07 0.02 0.01 -0.05 0.01 0.00 0.00 0.00 11 1 0.08 0.18 -0.03 -0.03 -0.05 0.02 0.01 0.00 -0.01 12 6 0.07 -0.03 -0.04 -0.04 -0.07 -0.03 0.01 -0.02 -0.02 13 6 0.00 0.05 0.03 0.02 0.09 0.06 -0.01 0.03 0.02 14 1 -0.06 -0.08 -0.13 -0.10 -0.13 -0.16 -0.02 -0.03 -0.09 15 1 0.03 -0.09 0.00 0.03 -0.16 -0.04 0.04 -0.04 0.05 16 6 0.03 0.02 0.01 -0.01 -0.04 0.03 0.02 0.00 0.01 17 6 0.01 -0.04 0.03 -0.02 0.06 -0.04 -0.04 -0.01 -0.01 18 1 0.11 -0.03 0.24 0.17 -0.04 0.43 0.07 -0.01 0.10 19 6 -0.01 -0.05 -0.02 0.02 0.05 0.03 0.01 0.01 0.01 20 1 0.06 -0.10 0.13 -0.08 0.09 -0.14 -0.02 0.02 -0.03 21 1 -0.02 0.14 -0.06 0.02 -0.21 0.09 0.01 -0.06 0.03 22 1 0.03 -0.05 0.12 -0.04 0.08 -0.16 -0.01 0.02 -0.04 23 6 -0.07 -0.06 0.15 0.05 0.09 0.05 -0.02 0.02 0.04 24 1 0.46 0.17 0.21 -0.01 0.16 0.05 0.12 0.12 0.06 25 1 -0.16 -0.14 -0.40 0.04 0.18 0.08 -0.04 -0.02 -0.10 26 6 0.01 0.00 -0.06 0.04 -0.05 -0.01 -0.02 -0.02 0.02 27 1 -0.15 -0.10 0.02 0.09 0.11 0.02 -0.02 0.05 0.05 28 1 0.19 -0.02 -0.02 -0.07 -0.05 -0.14 -0.02 -0.02 -0.03 29 6 0.01 0.00 0.06 0.02 0.07 0.00 0.00 0.01 -0.01 30 1 0.10 0.07 -0.02 -0.11 -0.06 0.06 -0.05 -0.05 -0.01 31 1 -0.08 0.10 0.11 0.23 0.06 0.08 0.08 0.02 0.03 32 6 -0.03 0.02 -0.02 -0.02 -0.06 0.01 0.00 -0.01 0.01 33 1 -0.04 -0.02 0.11 0.12 0.02 -0.18 0.04 0.01 -0.02 34 1 0.04 -0.03 -0.10 -0.23 -0.02 0.18 -0.09 -0.02 0.06 35 1 0.01 -0.02 0.09 -0.01 -0.07 -0.01 0.03 0.06 -0.04 36 1 -0.01 -0.03 0.03 -0.10 0.17 -0.14 -0.08 -0.02 0.07 37 6 -0.01 0.00 0.01 0.02 -0.03 -0.01 0.01 0.07 -0.07 38 1 -0.03 0.01 -0.01 0.16 -0.04 0.07 -0.05 0.01 -0.05 39 1 -0.04 0.02 -0.04 -0.03 0.01 0.04 0.02 0.06 -0.13 40 6 0.03 0.00 -0.02 0.01 0.02 0.01 -0.06 -0.02 0.09 41 1 0.05 0.01 -0.08 -0.03 0.02 -0.05 -0.10 -0.02 0.09 42 1 0.03 -0.01 -0.01 0.02 -0.05 0.02 -0.18 -0.06 0.26 43 6 -0.04 0.01 0.00 0.01 -0.03 0.01 0.06 -0.01 -0.03 44 1 -0.03 0.07 -0.02 0.04 0.00 0.00 0.12 -0.03 -0.03 45 1 -0.06 0.01 0.05 0.01 -0.04 0.05 -0.03 0.05 -0.01 46 6 0.01 0.01 0.02 0.01 0.03 0.00 -0.05 -0.13 -0.04 47 1 0.03 0.04 -0.04 0.01 0.04 -0.03 -0.03 -0.26 0.19 48 1 -0.01 -0.05 0.00 -0.01 -0.01 -0.01 0.04 0.12 0.02 49 6 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.04 0.07 -0.02 50 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 51 1 -0.02 0.02 -0.01 0.00 0.01 -0.01 0.06 -0.05 0.03 52 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 53 6 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 54 1 0.01 0.00 0.00 0.02 0.01 0.03 -0.07 -0.05 -0.05 55 6 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.05 0.04 56 6 0.00 -0.02 0.00 0.01 -0.03 -0.01 -0.03 0.13 0.02 57 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 58 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.07 0.01 -0.05 59 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 0.06 60 1 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.04 0.02 61 6 -0.01 0.01 0.00 -0.02 0.03 -0.02 0.08 -0.10 0.01 62 1 0.02 -0.01 0.00 0.03 -0.10 -0.03 -0.15 0.17 0.03 63 1 0.02 0.06 0.03 0.04 0.13 0.10 -0.17 -0.46 -0.26 64 1 0.01 -0.03 0.00 0.03 -0.05 0.04 -0.08 0.24 -0.03 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1076.3500 1079.6741 1080.8789 Red. masses -- 1.5067 1.5159 1.4809 Frc consts -- 1.0285 1.0411 1.0194 IR Inten -- 1.5331 1.9444 6.6371 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 7 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.13 -0.01 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.00 7 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.03 0.00 -0.02 8 1 0.17 0.00 -0.07 0.01 0.00 -0.01 -0.14 0.00 0.05 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.12 0.01 0.05 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 0.00 -0.01 11 1 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.15 0.01 0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.14 -0.01 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.04 0.06 -0.56 0.00 0.00 -0.02 0.00 0.00 0.04 15 1 0.36 0.00 0.57 0.02 0.00 0.03 -0.03 0.00 -0.04 16 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.24 -0.04 -0.23 0.01 0.00 -0.01 -0.02 0.00 0.01 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.14 -0.01 -0.05 20 1 -0.01 -0.05 0.03 0.00 0.00 0.00 -0.12 -0.51 0.31 21 1 -0.03 0.00 0.01 0.00 -0.01 0.00 -0.26 -0.04 0.16 22 1 -0.02 0.06 -0.02 0.00 0.00 -0.01 -0.24 0.57 -0.23 23 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 26 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 28 1 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 29 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 31 1 -0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.02 0.00 0.02 34 1 0.01 0.00 0.00 -0.02 0.00 0.02 0.01 0.00 -0.01 35 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 36 1 0.02 -0.02 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 37 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 39 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 40 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 41 1 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.02 -0.03 -0.01 -0.01 0.03 0.00 0.01 -0.01 43 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 44 1 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 47 1 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 54 1 0.00 0.00 0.01 0.12 0.04 -0.14 0.00 0.00 0.00 55 6 0.00 -0.01 0.00 0.09 0.04 -0.10 0.00 0.00 0.00 56 6 0.00 -0.01 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 59 1 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.03 -0.01 0.03 0.01 0.00 0.01 61 6 0.00 0.01 -0.01 -0.09 -0.04 0.12 0.00 0.00 0.00 62 1 0.00 -0.03 -0.01 0.28 0.54 0.16 0.00 0.01 0.00 63 1 0.00 0.02 0.03 0.20 0.11 -0.24 0.00 0.00 0.00 64 1 0.01 0.01 0.02 -0.06 -0.47 -0.43 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1084.1579 1088.4346 1089.5603 Red. masses -- 1.4895 1.7672 2.1134 Frc consts -- 1.0315 1.2335 1.4782 IR Inten -- 14.7111 24.4834 18.5147 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.04 -0.03 0.00 0.11 -0.10 0.01 2 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 11 1 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 -0.08 -0.01 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.02 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 15 1 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.04 0.05 -0.08 17 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 0.02 18 1 0.00 0.00 0.01 0.02 0.00 0.05 0.04 -0.01 0.15 19 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.02 20 1 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.04 0.09 -0.10 21 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.03 -0.10 0.03 22 1 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.08 23 6 0.00 0.01 0.00 -0.02 0.04 -0.01 -0.06 0.13 -0.02 24 1 0.00 0.01 0.00 0.01 0.07 0.00 0.03 0.18 0.00 25 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.06 0.06 -0.05 26 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 0.00 0.02 27 1 0.00 0.00 -0.01 0.03 -0.01 -0.03 0.08 -0.04 -0.11 28 1 -0.01 0.00 0.01 -0.06 0.01 0.05 -0.16 0.04 0.16 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.02 0.03 0.03 0.08 0.09 0.09 31 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.07 -0.06 -0.07 32 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 0.03 33 1 -0.01 0.00 0.01 -0.10 -0.02 0.06 -0.30 -0.07 0.20 34 1 0.00 0.00 0.00 0.03 0.01 -0.01 0.10 0.02 -0.05 35 1 0.00 0.01 -0.01 0.02 0.08 -0.04 0.06 0.21 -0.10 36 1 0.01 -0.01 0.01 0.06 -0.09 0.05 0.19 -0.24 0.14 37 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.04 38 1 0.00 0.00 0.00 -0.06 0.00 -0.01 -0.19 0.03 -0.06 39 1 0.01 0.00 0.00 0.06 -0.03 0.01 0.14 -0.09 0.05 40 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 41 1 0.01 0.00 0.00 0.04 -0.02 0.05 0.06 -0.04 0.13 42 1 0.00 0.01 -0.01 0.00 0.06 -0.06 0.00 0.14 -0.16 43 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.05 0.03 44 1 -0.01 0.00 0.01 -0.03 -0.04 0.03 -0.10 -0.09 0.08 45 1 0.00 0.00 -0.01 0.02 0.01 -0.05 0.06 0.01 -0.15 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.01 47 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.02 48 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 -0.09 -0.04 0.12 -0.01 0.00 0.00 -0.02 0.01 -0.02 52 6 -0.08 -0.03 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 53 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 54 1 -0.09 -0.04 0.12 0.00 0.00 0.00 0.02 0.01 -0.01 55 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 56 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 6 0.09 0.04 -0.11 0.00 0.00 0.00 0.00 -0.01 0.01 58 1 -0.38 -0.18 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.01 59 1 -0.48 -0.03 -0.07 0.01 0.00 0.01 0.04 0.01 0.02 60 1 0.43 0.02 0.56 0.00 0.01 0.01 -0.02 0.01 -0.03 61 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 62 1 0.00 -0.03 -0.01 0.00 0.02 0.01 0.03 0.05 0.01 63 1 0.00 0.02 0.02 0.00 -0.01 -0.02 0.02 0.01 -0.02 64 1 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.04 -0.03 65 8 0.00 0.00 0.00 -0.03 0.00 -0.05 0.01 0.00 0.02 66 6 0.00 0.00 0.00 -0.02 -0.09 0.09 0.01 0.03 -0.04 67 6 0.00 0.00 0.00 -0.06 0.08 -0.01 0.02 -0.03 0.00 68 8 0.00 0.00 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.01 69 8 0.00 0.00 0.00 0.02 -0.02 -0.04 0.00 0.02 0.02 70 6 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.03 0.00 71 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 73 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 78 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 79 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 82 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 83 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 84 13 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.09 0.09 -0.04 -0.04 -0.03 0.01 86 1 0.00 0.00 0.00 -0.19 -0.09 0.24 0.08 0.03 -0.10 87 1 0.01 0.00 0.00 -0.30 -0.03 0.16 0.12 0.02 -0.05 88 1 -0.01 0.01 0.01 0.33 -0.39 -0.36 -0.13 0.16 0.15 89 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 0.00 90 1 0.00 0.00 0.00 0.03 -0.06 -0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.06 -0.03 -0.02 0.01 -0.01 92 1 0.00 0.00 0.00 0.02 -0.07 0.00 -0.01 0.02 -0.02 93 1 0.01 0.00 -0.01 -0.33 -0.14 0.29 0.14 0.06 -0.11 94 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.07 -0.02 133 134 135 A A A Frequencies -- 1095.7358 1097.2030 1109.8821 Red. masses -- 2.2416 2.4653 2.1147 Frc consts -- 1.5857 1.7486 1.5348 IR Inten -- 26.0188 2.8103 13.5398 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.05 0.04 -0.01 0.06 0.09 -0.01 2 7 0.00 0.00 0.00 0.03 -0.01 0.00 -0.09 0.04 -0.07 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 11 1 0.01 0.00 0.00 0.02 0.02 -0.01 0.02 0.04 -0.02 12 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.04 0.00 -0.01 13 6 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 14 1 0.00 -0.01 0.06 0.01 0.01 0.02 0.01 0.01 0.03 15 1 -0.05 0.01 -0.06 -0.01 0.01 0.00 -0.01 0.02 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 17 6 0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.06 0.02 -0.03 18 1 -0.03 0.01 0.02 -0.02 0.00 -0.03 -0.03 0.01 -0.06 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.03 0.03 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 23 6 -0.01 0.01 0.00 -0.03 -0.02 0.02 -0.04 -0.04 0.03 24 1 0.03 0.03 0.01 0.10 0.04 0.03 0.13 0.03 0.04 25 1 -0.02 -0.02 -0.03 -0.04 -0.11 -0.11 -0.04 -0.20 -0.14 26 6 -0.01 0.00 0.01 -0.04 -0.01 0.03 -0.04 -0.03 0.06 27 1 -0.01 0.01 0.01 -0.07 0.05 0.07 -0.07 0.17 0.17 28 1 -0.01 0.00 0.00 0.01 -0.02 -0.04 -0.04 -0.06 -0.17 29 6 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.02 -0.07 30 1 -0.01 0.00 0.01 -0.04 -0.06 -0.05 -0.16 -0.16 -0.08 31 1 0.01 -0.01 -0.01 0.05 0.01 0.01 0.20 0.04 0.02 32 6 0.00 0.00 0.01 0.01 0.01 0.01 0.03 -0.03 0.02 33 1 0.00 0.00 0.00 0.09 0.02 -0.02 0.25 0.07 -0.21 34 1 -0.01 0.00 0.01 -0.07 -0.03 0.04 -0.21 -0.02 0.19 35 1 0.00 0.04 -0.01 0.00 0.04 -0.02 -0.03 0.08 -0.07 36 1 0.04 -0.04 0.01 0.11 -0.11 0.00 0.09 -0.06 -0.08 37 6 0.00 0.01 0.00 0.00 0.09 -0.08 0.06 0.00 0.05 38 1 -0.04 0.01 -0.02 -0.15 0.07 -0.14 0.00 -0.07 0.08 39 1 0.04 -0.02 0.00 0.11 0.00 -0.06 0.21 -0.12 0.11 40 6 -0.02 -0.01 0.01 -0.12 -0.03 0.11 -0.03 -0.03 -0.08 41 1 -0.02 -0.02 0.06 -0.24 -0.06 0.33 0.13 -0.04 0.10 42 1 -0.03 0.03 0.00 -0.21 0.00 0.19 0.01 0.18 -0.23 43 6 0.02 0.00 0.01 0.15 -0.02 -0.02 0.03 0.00 0.10 44 1 0.01 -0.05 0.02 0.21 -0.22 0.04 -0.14 -0.17 0.16 45 1 0.03 0.00 -0.04 0.16 -0.01 -0.15 0.09 -0.03 -0.16 46 6 0.00 0.01 0.00 -0.08 0.09 -0.04 0.07 -0.01 0.04 47 1 -0.02 0.02 -0.01 -0.18 0.13 -0.05 0.08 0.02 -0.04 48 1 -0.01 0.00 0.00 -0.09 0.11 -0.04 0.10 -0.14 0.03 49 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.01 0.02 -0.01 50 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.03 0.01 -0.02 51 1 0.00 0.00 0.01 0.08 -0.04 0.07 -0.06 0.03 -0.06 52 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.02 0.00 -0.01 53 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 54 1 0.00 0.01 0.00 0.01 0.06 0.04 -0.01 -0.03 -0.01 55 6 0.00 -0.01 0.00 -0.01 -0.07 -0.02 0.00 0.02 0.01 56 6 0.00 -0.01 0.00 0.03 -0.11 -0.02 -0.01 0.03 0.01 57 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.01 -0.01 0.01 58 1 0.01 0.00 0.01 0.07 -0.02 0.07 -0.02 0.01 -0.02 59 1 -0.01 0.00 -0.01 -0.09 -0.04 -0.11 0.04 0.02 0.05 60 1 0.00 -0.01 0.00 -0.01 -0.06 -0.03 0.01 0.02 0.02 61 6 0.00 0.01 0.00 -0.04 0.08 -0.01 0.02 -0.02 0.00 62 1 0.01 -0.01 0.00 0.07 -0.13 -0.03 -0.03 0.03 0.01 63 1 0.01 0.03 0.02 0.09 0.29 0.19 -0.04 -0.10 -0.06 64 1 0.01 -0.01 0.01 0.05 -0.08 0.07 -0.02 0.04 -0.02 65 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 67 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 8 -0.08 -0.08 -0.03 0.01 0.01 0.00 0.00 0.01 0.00 70 6 0.10 0.19 0.07 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 71 6 -0.06 0.02 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 72 8 -0.01 -0.06 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 73 8 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.05 0.06 0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 76 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.03 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 78 1 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 79 1 -0.04 -0.03 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 80 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.04 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.03 0.06 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 87 1 0.06 -0.04 -0.09 -0.01 0.01 0.02 0.02 0.00 -0.01 88 1 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.01 0.02 0.02 89 6 0.03 -0.10 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 90 1 -0.10 0.21 0.08 0.02 -0.03 -0.01 0.01 -0.02 -0.01 91 1 0.22 -0.40 0.23 -0.03 0.06 -0.03 -0.01 0.02 -0.01 92 1 0.05 0.06 0.17 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 93 1 0.03 0.02 -0.06 -0.01 -0.01 0.01 0.01 0.01 0.00 94 1 -0.14 0.61 0.24 0.02 -0.09 -0.04 0.01 -0.04 -0.02 136 137 138 A A A Frequencies -- 1111.9430 1129.3426 1136.5168 Red. masses -- 2.1517 2.6367 2.6487 Frc consts -- 1.5674 1.9814 2.0158 IR Inten -- 23.4398 21.9531 34.7733 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.08 -0.07 0.00 0.00 0.00 0.03 0.05 0.01 2 7 0.05 0.00 0.01 0.00 0.00 0.00 0.21 -0.09 0.05 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 6 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.01 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 -0.01 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 13 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 14 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 15 1 0.00 -0.01 0.00 0.02 -0.01 0.02 -0.01 0.01 -0.01 16 6 -0.08 0.05 0.12 0.00 0.00 0.00 -0.03 0.04 -0.06 17 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.02 0.00 0.06 0.01 0.00 0.00 -0.02 0.00 -0.04 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 21 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 23 6 -0.02 0.03 0.02 0.00 0.00 0.00 -0.03 -0.02 0.00 24 1 0.06 0.16 0.03 0.00 0.00 0.00 0.05 0.00 0.01 25 1 -0.04 0.02 -0.07 0.00 0.00 0.00 -0.02 -0.14 -0.06 26 6 -0.01 0.05 0.10 0.00 0.00 0.00 0.00 -0.06 0.03 27 1 0.03 0.08 0.09 0.00 -0.01 0.00 0.07 0.14 0.05 28 1 -0.18 0.09 0.18 0.00 0.00 0.00 -0.10 -0.07 -0.19 29 6 -0.08 -0.08 -0.09 0.00 0.00 0.00 -0.01 0.07 -0.04 30 1 -0.10 -0.12 -0.15 0.00 0.00 0.00 -0.16 -0.05 0.10 31 1 -0.18 -0.23 -0.25 -0.01 0.00 0.00 0.28 0.06 0.07 32 6 0.13 0.02 -0.03 0.00 0.00 0.00 0.00 -0.07 0.04 33 1 0.40 0.11 -0.21 0.00 0.00 0.00 -0.13 -0.02 -0.13 34 1 0.28 0.10 -0.07 0.01 0.00 -0.01 -0.18 0.04 0.24 35 1 -0.13 0.13 0.41 0.00 0.00 0.01 0.03 0.11 -0.35 36 1 0.00 0.06 -0.10 0.00 0.00 0.00 0.00 -0.04 0.11 37 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.02 0.07 38 1 0.01 -0.05 0.08 0.00 0.00 0.00 -0.01 -0.11 0.15 39 1 -0.04 0.02 -0.03 -0.01 0.00 0.00 -0.02 -0.01 0.01 40 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.05 -0.01 -0.07 41 1 0.09 0.01 -0.10 -0.01 0.00 0.00 0.19 0.01 -0.15 42 1 0.03 0.01 -0.03 0.00 -0.01 0.01 0.09 0.08 -0.15 43 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.09 0.09 -0.02 44 1 -0.02 0.04 -0.01 0.01 0.00 0.00 -0.22 0.17 -0.05 45 1 -0.08 0.05 0.01 0.00 0.00 0.01 -0.15 0.13 -0.02 46 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.14 0.00 -0.03 47 1 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.14 -0.02 0.03 48 1 -0.05 0.04 0.00 0.00 0.00 0.00 -0.16 0.13 -0.02 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 50 6 0.01 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 0.02 51 1 0.03 -0.01 0.02 0.00 0.00 0.00 0.10 -0.05 0.07 52 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.01 53 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 54 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 55 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 56 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 57 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 58 1 0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.02 59 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.02 -0.05 60 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 61 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 62 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 63 1 0.01 0.04 0.02 0.00 0.00 0.00 0.03 0.09 0.06 64 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 65 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.04 0.08 0.01 0.00 0.00 -0.01 67 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 69 8 0.00 0.00 0.00 -0.04 -0.04 0.02 0.00 0.00 0.00 70 6 0.00 0.00 0.00 -0.05 0.21 -0.19 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.06 -0.05 0.06 0.00 0.00 0.00 72 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 73 8 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.04 -0.05 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.06 0.12 0.01 -0.01 0.01 0.01 87 1 0.00 0.00 0.00 0.14 -0.11 -0.21 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.08 0.06 -0.05 0.00 0.00 -0.01 89 6 0.00 0.00 0.00 0.09 -0.06 0.14 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.20 -0.69 0.08 0.00 -0.01 0.00 91 1 0.00 0.00 0.00 -0.20 0.15 -0.14 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.05 -0.12 -0.17 0.00 -0.01 0.00 93 1 0.00 0.00 0.00 0.03 0.06 -0.08 0.00 0.00 -0.01 94 1 0.00 0.00 0.00 0.06 0.06 -0.28 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1143.6774 1149.8556 1157.6847 Red. masses -- 3.1451 2.3072 2.1625 Frc consts -- 2.4237 1.7973 1.7076 IR Inten -- 22.3672 10.3108 138.7877 Atom AN X Y Z X Y Z X Y Z 1 7 0.19 0.06 0.06 -0.02 -0.01 -0.01 0.00 0.01 0.00 2 7 -0.02 0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 0.08 3 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 16 6 -0.08 -0.13 -0.12 0.01 0.01 0.01 0.00 -0.01 0.00 17 6 0.09 0.11 0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.06 18 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 24 1 0.09 0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 25 1 -0.05 -0.22 -0.13 0.01 0.02 0.01 0.00 0.00 0.00 26 6 -0.12 -0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 27 1 -0.02 0.03 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.02 28 1 -0.08 -0.02 0.03 0.01 0.00 -0.01 0.02 0.00 0.00 29 6 0.05 -0.03 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.05 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 31 1 -0.05 -0.08 -0.12 0.01 0.02 0.02 0.00 0.00 0.00 32 6 -0.02 0.05 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 33 1 0.13 0.05 0.09 0.00 0.00 -0.01 0.04 0.01 -0.02 34 1 -0.02 -0.07 -0.02 -0.01 0.00 0.01 -0.03 -0.01 0.02 35 1 -0.12 -0.16 0.06 0.01 0.02 -0.01 -0.01 -0.02 0.02 36 1 -0.03 0.10 0.16 0.00 -0.01 -0.02 0.04 0.01 -0.12 37 6 -0.06 -0.09 -0.05 0.01 0.01 0.01 -0.01 0.02 0.01 38 1 0.21 0.12 -0.08 -0.02 -0.01 0.01 -0.05 -0.04 0.04 39 1 -0.26 0.05 0.13 0.03 -0.01 -0.01 0.02 0.00 -0.05 40 6 0.05 0.09 0.06 -0.01 -0.01 -0.01 0.02 -0.03 0.00 41 1 -0.24 0.09 -0.12 0.03 -0.01 0.02 0.03 -0.03 0.04 42 1 0.20 -0.23 0.03 -0.02 0.03 -0.01 -0.01 0.01 0.02 43 6 -0.04 -0.08 -0.06 0.00 0.01 0.01 -0.02 0.04 -0.03 44 1 0.09 0.25 -0.18 -0.02 -0.02 0.02 0.04 -0.04 0.00 45 1 0.01 -0.15 0.30 0.00 0.01 -0.04 -0.02 0.04 -0.02 46 6 0.01 0.00 0.02 0.00 0.00 0.00 0.04 0.01 -0.02 47 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.07 -0.05 0.06 48 1 0.03 -0.04 0.02 0.00 0.00 0.00 -0.09 0.10 -0.04 49 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 50 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 51 1 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 59 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 64 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 65 8 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 66 6 0.02 -0.02 -0.01 0.15 -0.14 -0.09 -0.02 0.01 0.00 67 6 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 0.01 68 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.01 0.00 -0.02 0.05 0.02 0.01 -0.01 70 6 -0.02 0.01 0.00 -0.10 0.08 -0.01 -0.03 -0.03 0.01 71 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.03 72 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.00 73 8 0.01 0.00 -0.01 0.04 0.00 -0.03 0.01 -0.05 -0.08 74 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.04 0.06 0.19 75 1 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.18 0.06 0.36 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 -0.07 77 1 0.01 0.02 -0.01 0.01 0.01 0.00 0.18 0.32 -0.15 78 1 0.00 0.00 0.01 0.00 0.01 0.01 -0.08 -0.02 0.22 79 1 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.15 0.04 0.11 80 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.11 81 1 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.25 0.15 0.09 82 1 -0.01 0.01 0.01 0.01 0.00 0.01 -0.16 0.26 0.10 83 1 0.01 -0.01 0.01 0.01 0.00 0.01 0.27 -0.28 0.22 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 0.02 0.00 -0.13 0.10 -0.02 0.01 -0.01 0.00 86 1 0.01 -0.03 0.00 0.17 -0.24 -0.09 -0.02 0.02 0.01 87 1 -0.04 0.04 0.07 -0.25 0.28 0.48 0.02 -0.03 -0.04 88 1 0.02 -0.01 0.02 0.09 -0.03 0.21 -0.01 0.00 -0.02 89 6 0.01 0.00 0.00 0.10 -0.03 0.01 0.00 0.01 -0.01 90 1 0.00 -0.04 0.02 -0.02 -0.31 0.16 -0.01 0.00 0.01 91 1 -0.01 -0.03 0.01 -0.10 -0.20 0.04 -0.02 0.00 0.00 92 1 -0.02 0.04 -0.01 -0.13 0.24 -0.10 -0.01 0.03 -0.01 93 1 0.01 -0.02 0.00 0.17 -0.08 0.00 -0.01 0.01 -0.01 94 1 -0.03 0.01 0.02 -0.20 0.07 0.09 0.00 -0.08 -0.01 142 143 144 A A A Frequencies -- 1157.7850 1171.4817 1186.8804 Red. masses -- 3.3801 2.5029 1.9191 Frc consts -- 2.6696 2.0238 1.5928 IR Inten -- 131.1428 273.4897 12.5622 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.12 -0.06 0.23 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 17 6 0.06 -0.03 -0.18 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 26 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 -0.05 0.01 0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 28 1 0.03 -0.02 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.01 29 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 30 1 0.00 -0.02 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 31 1 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 32 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.10 0.03 -0.04 -0.03 -0.01 0.00 0.02 0.00 0.00 34 1 -0.08 -0.03 0.05 0.02 0.01 0.00 -0.01 -0.01 0.00 35 1 -0.04 -0.10 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.12 0.02 -0.33 0.01 -0.01 0.01 -0.01 0.01 -0.01 37 6 -0.05 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.11 -0.09 0.10 -0.01 0.01 -0.01 0.00 -0.01 0.01 39 1 0.03 0.01 -0.14 -0.01 0.01 0.00 0.01 0.00 0.00 40 6 0.07 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.07 -0.08 0.09 -0.01 0.00 0.00 0.01 0.00 0.00 42 1 -0.01 0.01 0.07 0.00 -0.01 0.01 0.00 0.01 0.00 43 6 -0.05 0.12 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.15 -0.09 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 45 1 -0.05 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 46 6 0.12 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.22 -0.15 0.16 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.26 0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 66 6 0.01 0.00 0.00 0.10 -0.05 -0.04 0.00 0.00 0.00 67 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 -0.01 -0.01 0.01 -0.13 -0.04 0.06 0.00 0.00 0.00 70 6 0.01 0.01 -0.01 0.21 0.03 -0.08 0.00 -0.01 -0.01 71 6 0.01 0.00 -0.01 0.05 -0.01 -0.01 -0.01 0.00 0.01 72 8 -0.01 -0.01 0.00 0.01 0.03 0.01 0.01 0.02 0.00 73 8 0.00 0.03 0.04 -0.07 -0.02 0.04 0.00 -0.05 0.00 74 6 0.02 -0.03 -0.10 0.00 -0.01 0.02 -0.07 0.19 -0.08 75 1 0.10 -0.03 -0.20 -0.05 -0.02 0.10 -0.07 0.52 -0.33 76 6 -0.03 0.02 0.04 0.02 0.00 -0.01 0.00 -0.13 -0.02 77 1 -0.10 -0.18 0.08 0.03 0.07 -0.04 0.06 0.20 -0.13 78 1 0.04 0.01 -0.12 -0.02 -0.02 0.04 -0.20 -0.18 0.27 79 1 0.08 -0.02 -0.06 -0.01 0.03 0.00 -0.25 -0.08 0.21 80 6 -0.01 0.01 0.06 0.01 0.00 -0.03 0.08 -0.02 0.09 81 1 0.14 -0.08 -0.05 -0.06 0.03 0.02 0.27 -0.31 0.08 82 1 0.09 -0.14 -0.05 -0.06 0.07 0.01 0.09 -0.13 -0.04 83 1 -0.14 0.15 -0.12 0.06 -0.07 0.05 -0.06 0.01 -0.03 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 0.00 0.00 -0.07 0.05 -0.01 0.00 0.00 0.00 86 1 0.02 -0.01 -0.01 0.10 -0.12 -0.06 0.00 0.00 0.00 87 1 -0.01 0.01 0.02 -0.12 0.16 0.25 0.00 0.00 0.01 88 1 0.00 0.00 0.01 0.05 -0.01 0.12 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.11 0.00 0.04 -0.01 0.00 0.00 90 1 0.01 0.00 0.00 0.11 0.22 -0.22 0.01 0.00 -0.01 91 1 0.01 0.00 0.00 0.13 0.31 -0.08 0.00 0.02 -0.01 92 1 0.01 -0.01 0.00 0.18 -0.41 0.10 0.01 -0.02 0.00 93 1 0.01 0.00 0.01 0.14 -0.03 -0.03 0.01 0.00 -0.01 94 1 0.00 0.04 0.00 0.39 0.04 -0.25 0.04 -0.03 -0.04 145 146 147 A A A Frequencies -- 1189.2521 1208.3374 1211.0257 Red. masses -- 2.0894 1.6598 1.6206 Frc consts -- 1.7411 1.4278 1.4003 IR Inten -- 6.5291 28.1556 28.8180 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 2 7 -0.08 0.05 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 0.02 4 8 0.01 0.00 0.00 -0.04 -0.01 -0.03 0.01 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 6 6 0.00 0.01 0.01 0.01 0.01 0.02 0.03 0.04 0.08 7 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.05 -0.04 8 1 -0.01 0.01 -0.03 -0.05 0.05 -0.13 -0.22 0.23 -0.58 9 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.02 -0.10 0.08 10 6 0.00 0.01 0.00 0.01 0.01 0.01 0.02 0.02 0.05 11 1 0.00 0.09 -0.01 0.01 0.14 0.00 0.03 0.61 0.00 12 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.03 -0.06 -0.06 13 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.03 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 15 1 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.04 16 6 -0.03 0.12 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 17 6 0.10 -0.09 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.05 0.01 -0.13 19 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.05 -0.04 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.07 -0.06 21 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 0.11 -0.05 22 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.07 -0.05 23 6 0.00 -0.02 0.02 0.00 0.01 0.01 0.02 0.04 0.03 24 1 0.01 0.06 0.02 0.01 0.03 0.01 0.03 0.11 0.04 25 1 0.01 -0.09 -0.03 0.00 0.02 0.00 0.00 0.09 0.01 26 6 0.05 -0.07 0.05 0.00 -0.01 0.00 0.00 0.01 -0.01 27 1 0.19 0.18 0.04 0.01 0.01 0.00 -0.01 -0.01 -0.01 28 1 -0.17 -0.06 -0.19 -0.01 -0.01 -0.01 0.00 0.01 0.03 29 6 -0.07 0.08 -0.06 -0.01 0.01 0.00 0.01 -0.01 0.01 30 1 -0.18 0.04 0.23 -0.01 0.01 0.02 0.02 0.00 -0.02 31 1 0.24 -0.05 -0.03 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 32 6 0.07 -0.07 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 33 1 -0.36 -0.09 -0.07 -0.03 -0.01 0.00 0.05 0.01 0.00 34 1 0.22 0.16 0.08 0.02 0.01 0.00 -0.02 -0.01 0.00 35 1 -0.03 0.04 -0.05 -0.01 -0.01 0.02 0.01 0.00 0.02 36 1 0.26 -0.24 0.11 0.01 -0.01 0.00 -0.02 0.02 -0.02 37 6 -0.06 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.09 0.13 -0.17 0.00 0.00 0.00 0.00 -0.01 0.01 39 1 -0.14 0.04 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 40 6 0.01 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.16 0.03 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 42 1 0.07 -0.11 0.05 -0.01 -0.01 0.02 -0.01 0.01 0.00 43 6 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.23 -0.04 -0.04 0.01 -0.01 0.00 -0.01 0.00 0.01 45 1 -0.01 -0.05 0.11 0.00 0.00 0.01 0.00 0.01 -0.01 46 6 0.03 0.01 0.01 0.03 -0.04 0.01 -0.01 0.01 0.00 47 1 0.05 0.01 -0.01 0.09 -0.10 0.06 -0.02 0.02 -0.01 48 1 0.04 -0.03 0.01 0.07 -0.05 0.02 -0.01 0.01 0.00 49 6 0.01 -0.01 0.00 -0.02 0.08 0.00 0.00 -0.02 0.00 50 6 -0.01 0.01 0.00 0.00 -0.06 -0.02 0.00 0.01 0.00 51 1 -0.07 0.05 -0.05 0.43 -0.29 0.30 -0.10 0.07 -0.07 52 6 0.00 0.00 0.01 -0.10 -0.01 -0.09 0.02 0.00 0.02 53 6 0.01 -0.01 0.00 -0.03 0.05 -0.01 0.00 -0.01 0.00 54 1 -0.03 -0.05 -0.05 0.28 0.42 0.44 -0.07 -0.10 -0.10 55 6 0.00 0.02 0.00 0.01 -0.08 -0.02 0.00 0.02 0.00 56 6 -0.01 0.01 0.00 0.03 0.02 0.03 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.05 0.01 0.05 -0.01 0.00 -0.01 58 1 -0.01 0.00 -0.01 0.09 -0.01 0.08 -0.02 0.00 -0.02 59 1 0.00 0.00 0.00 0.08 0.03 0.09 -0.02 -0.01 -0.02 60 1 0.00 0.00 0.00 0.06 0.01 0.07 -0.01 0.00 -0.02 61 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 62 1 -0.01 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 63 1 -0.01 -0.03 -0.02 0.04 0.11 0.07 -0.01 -0.02 -0.02 64 1 0.00 0.00 -0.01 0.01 0.02 0.04 0.00 -0.01 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 67 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 89 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 91 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 92 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 93 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 94 1 -0.02 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 148 149 150 A A A Frequencies -- 1225.2823 1239.6624 1243.6718 Red. masses -- 1.9322 2.0921 1.9196 Frc consts -- 1.7092 1.8943 1.7493 IR Inten -- 29.4944 190.1431 118.0836 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 2 7 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.03 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.01 0.02 -0.03 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.05 0.01 17 6 0.00 0.00 0.00 0.02 0.02 0.03 0.00 -0.02 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.02 0.09 0.00 0.02 -0.09 -0.01 25 1 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.02 0.15 0.02 26 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.04 -0.03 27 1 0.01 0.00 0.00 0.14 0.05 -0.04 -0.16 -0.08 0.03 28 1 -0.01 0.00 0.00 -0.09 -0.03 -0.07 0.09 0.04 0.07 29 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.02 30 1 0.00 0.00 0.00 0.02 0.09 0.14 -0.05 -0.15 -0.20 31 1 0.00 0.00 0.00 0.00 -0.10 -0.11 0.02 0.15 0.16 32 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 33 1 0.00 0.00 0.00 -0.18 -0.05 0.10 0.20 0.05 -0.14 34 1 0.00 0.00 0.00 0.18 0.05 -0.09 -0.22 -0.05 0.13 35 1 0.00 -0.01 0.00 -0.05 -0.23 0.05 0.05 0.28 -0.08 36 1 0.00 0.00 0.00 -0.19 0.19 -0.02 0.23 -0.21 0.03 37 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.02 38 1 0.00 0.00 0.00 0.13 -0.11 0.13 -0.11 0.12 -0.14 39 1 0.00 0.00 0.00 -0.13 0.12 -0.15 0.08 -0.10 0.14 40 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.02 0.04 0.01 41 1 0.00 0.00 0.00 0.23 0.00 -0.21 -0.21 0.01 0.14 42 1 0.00 0.00 0.00 -0.23 0.03 0.22 0.21 -0.04 -0.19 43 6 0.00 0.00 0.00 0.03 0.05 0.03 -0.03 -0.05 -0.03 44 1 0.00 0.00 0.00 -0.02 -0.13 0.09 0.06 0.10 -0.08 45 1 0.00 0.00 0.00 -0.04 0.12 -0.15 0.00 -0.09 0.14 46 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 47 1 0.00 0.00 0.00 -0.16 0.07 -0.03 0.12 -0.05 0.02 48 1 0.00 0.00 0.00 0.09 -0.04 0.01 -0.08 0.03 -0.01 49 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 50 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 51 1 0.00 0.00 0.00 -0.10 0.04 -0.08 0.05 -0.01 0.03 52 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 55 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 56 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 59 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 65 8 0.00 0.00 0.00 -0.08 -0.02 -0.10 -0.07 -0.02 -0.09 66 6 0.00 0.00 0.01 0.10 0.07 0.15 0.08 0.06 0.13 67 6 0.00 0.00 -0.01 0.05 0.02 -0.10 0.05 0.02 -0.09 68 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 69 8 0.00 0.00 0.00 -0.01 0.01 0.06 -0.02 0.01 0.05 70 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 72 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 -0.04 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 74 6 0.20 0.08 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 75 1 0.23 0.16 -0.05 -0.03 0.01 0.03 -0.01 0.01 0.01 76 6 -0.12 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 77 1 0.19 -0.05 0.14 0.00 0.02 -0.01 0.00 0.01 -0.01 78 1 0.15 0.25 0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 79 1 -0.15 -0.46 0.30 0.00 0.02 0.00 0.00 0.01 0.00 80 6 -0.10 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 81 1 -0.14 0.34 -0.23 0.00 -0.01 0.01 0.00 0.00 0.01 82 1 0.24 -0.14 0.20 -0.01 0.01 0.00 -0.01 0.01 0.00 83 1 0.13 0.20 -0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 84 13 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 85 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.02 -0.04 -0.02 86 1 0.00 0.00 0.00 0.12 -0.05 -0.12 0.10 -0.04 -0.10 87 1 0.01 0.00 0.00 0.11 0.03 -0.02 0.10 0.02 -0.02 88 1 0.00 0.00 0.00 -0.02 0.04 0.10 -0.02 0.03 0.09 89 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 90 1 0.00 0.01 0.00 -0.01 -0.02 0.02 0.00 -0.01 0.01 91 1 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.02 0.01 92 1 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.01 0.03 -0.01 93 1 -0.01 0.00 0.01 -0.06 0.06 0.25 -0.06 0.05 0.23 94 1 0.01 -0.03 -0.01 -0.08 -0.03 0.07 -0.06 -0.02 0.05 151 152 153 A A A Frequencies -- 1262.8512 1265.1601 1271.2686 Red. masses -- 1.3200 1.2985 1.3204 Frc consts -- 1.2403 1.2245 1.2572 IR Inten -- 14.4045 0.4504 6.8316 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.03 0.00 0.02 -0.01 -0.01 0.00 -0.02 -0.01 2 7 0.02 0.02 0.01 -0.02 0.01 0.01 -0.03 0.00 0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.02 -0.04 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 0.00 0.09 -0.02 0.00 0.05 -0.01 0.00 -0.10 0.02 12 6 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.02 0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 6 0.02 -0.05 0.03 -0.04 -0.03 0.04 0.03 0.03 -0.03 17 6 -0.06 0.01 -0.02 0.01 0.02 0.00 0.04 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.03 0.15 0.01 -0.03 0.11 0.00 0.05 -0.20 0.00 25 1 0.02 -0.10 0.00 0.02 -0.08 0.00 -0.05 0.20 -0.01 26 6 0.02 -0.04 0.03 -0.01 0.06 -0.01 0.00 -0.02 -0.01 27 1 0.10 0.07 0.01 0.09 -0.11 -0.16 -0.19 0.06 0.18 28 1 -0.06 -0.05 -0.11 0.02 0.08 0.15 0.13 -0.06 -0.12 29 6 -0.01 0.03 -0.01 -0.04 -0.05 -0.02 0.01 0.03 0.00 30 1 0.08 0.17 0.22 -0.12 -0.16 -0.19 -0.02 0.02 0.05 31 1 -0.07 -0.19 -0.20 0.23 0.39 0.43 -0.04 -0.13 -0.15 32 6 0.00 0.03 -0.02 0.08 0.00 -0.01 -0.02 -0.01 0.01 33 1 -0.12 -0.04 0.12 -0.35 -0.10 0.15 0.11 0.03 -0.07 34 1 0.17 0.03 -0.14 0.05 0.03 0.03 0.01 0.03 0.03 35 1 0.00 -0.14 0.09 -0.03 -0.15 -0.10 0.01 0.18 0.17 36 1 -0.07 0.02 -0.05 -0.01 0.00 0.07 -0.03 -0.11 0.32 37 6 0.04 0.04 0.01 -0.02 0.04 -0.04 -0.03 0.06 -0.06 38 1 -0.04 -0.04 0.04 0.18 -0.19 0.24 0.27 -0.28 0.35 39 1 0.18 -0.07 0.06 -0.01 0.03 -0.05 -0.05 0.07 -0.10 40 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.02 -0.03 -0.05 0.03 41 1 -0.15 -0.04 0.25 0.03 -0.04 0.06 0.05 -0.05 0.08 42 1 0.17 0.06 -0.27 0.10 0.05 -0.16 0.13 0.07 -0.22 43 6 0.00 -0.05 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.03 44 1 -0.22 0.28 -0.13 -0.12 0.14 -0.06 -0.16 0.18 -0.09 45 1 0.15 -0.18 0.13 0.06 -0.06 0.03 0.09 -0.07 0.04 46 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 47 1 0.25 -0.10 0.04 0.02 0.00 0.01 -0.13 0.05 0.00 48 1 -0.18 0.05 -0.03 -0.01 0.00 0.00 0.08 -0.02 0.01 49 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.02 0.01 0.02 50 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 51 1 0.15 -0.05 0.11 0.00 0.00 0.00 -0.10 0.04 -0.08 52 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.03 0.03 55 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 56 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 59 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 60 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 63 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 65 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 66 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 67 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 71 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.03 -0.01 -0.04 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 83 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 87 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 88 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 92 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 93 1 -0.01 0.01 0.03 -0.01 0.00 0.00 0.02 0.01 0.00 94 1 -0.05 0.01 0.04 0.00 0.01 0.00 0.09 -0.05 -0.07 154 155 156 A A A Frequencies -- 1275.6126 1282.8159 1288.6303 Red. masses -- 2.3903 1.3725 1.3906 Frc consts -- 2.2916 1.3307 1.3606 IR Inten -- 509.4599 16.9174 0.5351 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 -0.03 0.03 0.02 0.00 0.00 0.01 2 7 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.02 3 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 0.10 -0.14 0.26 0.02 -0.03 0.06 9 6 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 -0.02 0.41 -0.08 0.00 0.08 -0.02 12 6 0.00 0.00 0.00 0.02 -0.09 0.04 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.04 0.04 0.04 0.01 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.05 0.03 0.00 0.01 0.01 16 6 -0.01 -0.03 0.01 0.01 0.03 0.01 0.00 0.04 -0.02 17 6 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.04 0.00 0.04 18 1 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 24 1 -0.01 0.03 0.00 -0.11 0.36 -0.01 -0.01 0.02 0.00 25 1 0.00 -0.02 0.00 0.07 -0.20 0.05 0.00 0.00 0.01 26 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 27 1 -0.03 0.00 0.02 0.22 -0.03 -0.18 0.04 -0.01 -0.05 28 1 0.04 0.00 -0.03 -0.25 0.05 0.17 -0.09 0.02 0.08 29 6 -0.02 0.00 -0.01 0.03 -0.02 0.03 0.02 -0.01 0.02 30 1 -0.02 0.00 0.01 0.09 0.03 -0.01 0.01 -0.04 -0.06 31 1 0.05 0.04 0.04 -0.11 -0.06 -0.06 -0.04 -0.01 -0.01 32 6 0.02 0.01 0.00 -0.04 0.00 -0.01 -0.02 -0.01 0.01 33 1 -0.14 -0.04 0.07 0.24 0.05 -0.08 0.17 0.04 -0.10 34 1 0.09 0.02 -0.04 -0.17 -0.05 0.04 -0.10 -0.02 0.05 35 1 -0.02 -0.09 -0.01 0.04 0.05 -0.12 0.01 0.08 -0.05 36 1 -0.01 0.06 -0.13 0.05 -0.08 0.10 0.12 -0.08 0.08 37 6 0.02 -0.02 0.02 -0.01 0.02 -0.02 -0.03 -0.02 -0.04 38 1 -0.09 0.10 -0.12 0.07 -0.09 0.10 0.13 -0.05 0.06 39 1 0.03 -0.03 0.04 -0.01 0.01 -0.02 -0.14 0.06 -0.03 40 6 0.01 0.02 -0.01 0.00 -0.01 0.01 -0.03 -0.02 0.01 41 1 -0.01 0.02 -0.02 -0.03 -0.02 0.06 0.23 0.03 -0.29 42 1 -0.05 -0.02 0.07 0.10 0.01 -0.10 -0.20 0.01 0.20 43 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 0.01 44 1 0.00 -0.02 0.02 0.05 -0.01 -0.01 -0.21 0.11 -0.01 45 1 0.00 0.00 0.00 -0.05 0.03 0.01 0.16 -0.07 -0.04 46 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 47 1 0.10 -0.04 0.01 -0.15 0.05 -0.01 0.31 -0.07 0.01 48 1 -0.07 0.01 -0.01 0.08 0.00 0.01 -0.13 -0.03 -0.01 49 6 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 -0.06 50 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.03 0.02 51 1 0.08 -0.03 0.06 -0.13 0.05 -0.10 0.37 -0.15 0.28 52 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 54 1 -0.03 -0.04 -0.04 0.07 0.08 0.10 -0.18 -0.19 -0.24 55 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.03 0.03 0.04 56 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 59 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 60 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 61 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 62 1 0.01 -0.01 0.00 -0.02 0.02 0.01 0.03 -0.07 -0.02 63 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 64 1 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.07 0.00 65 8 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.04 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 -0.01 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 70 6 0.00 0.05 0.03 0.00 0.01 0.01 0.00 0.00 0.00 71 6 -0.17 -0.03 0.19 -0.02 0.00 0.02 0.00 0.00 0.00 72 8 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.13 0.04 -0.08 0.02 0.01 -0.01 0.00 0.00 0.00 74 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.18 -0.06 -0.20 0.02 -0.01 -0.02 0.00 0.00 0.00 76 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 78 1 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.04 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.04 0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 91 1 0.06 -0.09 0.06 0.01 -0.02 0.01 0.00 0.00 0.00 92 1 0.07 -0.07 0.08 0.01 -0.01 0.01 0.00 0.00 0.00 93 1 0.08 0.03 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 94 1 0.54 -0.31 -0.45 0.08 -0.04 -0.06 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 1298.9394 1308.0025 1310.1028 Red. masses -- 1.3039 1.3152 3.2143 Frc consts -- 1.2962 1.3257 3.2504 IR Inten -- 4.1372 28.1585 347.4612 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 2 7 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 3 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.04 0.05 0.00 0.01 0.01 0.01 -0.01 0.02 6 6 -0.02 0.03 -0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.01 7 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 0.00 8 1 0.14 -0.21 0.36 0.01 -0.02 0.04 -0.02 0.02 -0.04 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 0.02 10 6 -0.01 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 0.49 -0.08 0.00 0.06 -0.01 0.00 0.03 -0.01 12 6 -0.01 -0.07 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.05 0.06 0.01 0.01 0.01 0.01 0.01 0.00 15 1 0.01 0.05 0.05 0.00 0.01 0.01 -0.01 0.01 0.00 16 6 0.00 -0.03 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.00 17 6 0.00 0.02 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 18 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 21 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.03 -0.01 22 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 23 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 25 1 -0.04 0.29 0.04 -0.01 0.02 0.00 0.00 -0.01 0.00 26 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 27 1 -0.27 0.02 0.20 -0.05 0.01 0.04 -0.01 0.00 0.00 28 1 0.32 -0.06 -0.21 0.06 -0.01 -0.02 0.01 0.01 0.04 29 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 -0.09 -0.04 -0.01 0.01 0.02 0.03 0.01 0.00 0.00 31 1 0.08 0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.04 32 6 0.03 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 33 1 -0.15 -0.04 0.05 -0.03 -0.01 0.02 0.01 0.00 0.00 34 1 0.11 0.04 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 35 1 -0.03 0.10 0.22 0.00 -0.01 -0.03 0.00 0.00 -0.03 36 1 -0.06 0.03 0.03 -0.04 0.06 -0.01 0.02 -0.02 0.00 37 6 0.00 -0.02 0.01 0.00 0.03 0.00 0.00 -0.02 0.00 38 1 -0.05 0.07 -0.08 0.08 -0.10 0.14 -0.03 0.06 -0.07 39 1 0.01 -0.02 0.03 -0.01 0.05 -0.08 -0.01 -0.02 0.03 40 6 0.00 0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 0.00 41 1 0.03 0.02 -0.07 -0.16 -0.04 0.23 0.06 0.02 -0.10 42 1 -0.08 -0.01 0.09 0.21 -0.01 -0.19 -0.08 0.00 0.08 43 6 0.00 0.01 0.01 -0.05 0.01 -0.01 0.02 0.00 0.00 44 1 -0.05 0.02 0.01 0.36 -0.28 0.08 -0.13 0.10 -0.03 45 1 0.04 -0.03 -0.01 -0.27 0.19 -0.04 0.10 -0.07 0.02 46 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 47 1 -0.01 0.00 0.00 -0.11 0.04 -0.03 0.05 -0.02 0.01 48 1 -0.01 0.00 0.00 0.22 -0.11 0.04 -0.09 0.04 -0.01 49 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.00 50 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.01 -0.01 0.01 51 1 -0.01 0.01 -0.01 0.29 -0.14 0.22 -0.11 0.05 -0.08 52 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.01 53 6 0.00 0.00 0.00 0.01 0.04 0.02 -0.01 -0.02 -0.01 54 1 -0.01 -0.01 -0.01 -0.20 -0.20 -0.27 0.07 0.06 0.09 55 6 0.00 -0.01 0.00 0.02 0.05 0.04 0.00 -0.02 -0.01 56 6 0.01 0.00 0.00 0.02 -0.07 -0.01 0.00 0.03 0.01 57 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 59 1 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.00 -0.01 60 1 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 61 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 62 1 0.00 0.00 0.00 0.02 -0.07 -0.02 0.00 0.03 0.01 63 1 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.01 0.02 0.02 64 1 0.00 0.00 0.00 0.01 -0.06 -0.01 0.00 0.02 0.01 65 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 -0.02 -0.09 66 6 0.00 0.00 0.00 0.02 0.01 0.02 0.10 0.06 0.11 67 6 0.00 0.00 0.00 -0.02 -0.01 0.04 -0.14 -0.06 0.26 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 69 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.08 0.02 -0.14 70 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.01 71 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.06 0.01 -0.05 72 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 73 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.03 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 75 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.05 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 85 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.03 -0.04 86 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.14 -0.15 -0.09 87 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.11 0.09 88 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.13 -0.10 0.05 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 91 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.08 -0.06 92 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 93 1 -0.01 -0.01 -0.01 0.10 0.03 -0.03 0.63 0.18 -0.22 94 1 -0.03 0.03 0.03 0.00 0.04 0.00 0.00 0.26 -0.04 160 161 162 A A A Frequencies -- 1317.5241 1319.0649 1325.0353 Red. masses -- 3.6416 3.1771 1.5065 Frc consts -- 3.7245 3.2570 1.5584 IR Inten -- 50.3048 72.1387 0.3282 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.03 0.00 0.03 -0.03 -0.03 0.03 0.00 2 7 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 3 8 0.01 -0.03 0.02 0.01 -0.04 0.03 0.00 0.01 0.00 4 8 -0.05 0.00 -0.04 -0.11 -0.01 -0.08 0.00 0.00 0.00 5 6 -0.06 -0.04 -0.15 0.02 0.11 0.02 0.01 0.00 0.01 6 6 0.08 0.15 0.20 -0.02 -0.04 -0.06 -0.01 -0.02 -0.02 7 6 0.04 -0.05 0.10 -0.02 0.00 -0.06 0.00 0.01 -0.01 8 1 -0.01 0.04 -0.05 0.07 -0.14 0.20 -0.01 0.02 -0.04 9 6 -0.07 0.08 -0.20 0.03 0.01 0.08 0.01 -0.01 0.02 10 6 0.01 0.11 0.01 0.00 -0.07 0.02 0.00 -0.01 0.00 11 1 -0.01 -0.37 0.05 0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.14 0.03 -0.03 0.04 -0.08 0.00 0.02 0.00 13 6 -0.02 -0.03 -0.05 0.01 0.00 0.02 0.00 0.01 0.00 14 1 0.02 0.00 -0.15 0.00 0.01 0.04 -0.01 0.00 0.01 15 1 -0.11 0.05 -0.12 0.02 0.00 0.03 0.01 -0.01 0.01 16 6 0.01 -0.01 -0.04 0.01 0.01 -0.01 0.03 0.01 -0.07 17 6 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.02 -0.03 -0.05 18 1 -0.11 0.05 -0.31 0.03 -0.01 0.08 0.01 -0.01 0.04 19 6 0.01 -0.03 0.04 -0.01 0.00 -0.02 0.00 0.00 -0.01 20 1 -0.03 -0.09 0.06 0.03 0.01 0.02 0.01 0.01 0.00 21 1 0.03 -0.25 0.10 -0.01 0.07 -0.03 0.00 0.03 -0.01 22 1 0.06 -0.12 0.02 0.00 0.02 0.03 -0.01 0.01 0.00 23 6 0.02 0.01 0.00 0.00 -0.01 0.02 0.01 -0.02 0.01 24 1 -0.07 0.24 0.00 0.08 -0.08 0.03 0.01 -0.03 0.01 25 1 0.01 0.12 0.06 -0.02 0.04 -0.04 0.00 -0.04 -0.02 26 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 27 1 -0.05 -0.01 0.02 0.23 -0.02 -0.18 0.20 -0.05 -0.19 28 1 0.08 -0.01 -0.05 -0.23 0.04 0.14 -0.17 0.03 0.11 29 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.02 0.03 0.02 30 1 -0.06 -0.07 -0.07 0.01 -0.02 -0.04 -0.17 -0.25 -0.26 31 1 0.04 0.03 0.03 0.00 0.02 0.03 0.04 0.03 0.03 32 6 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.04 0.04 33 1 -0.04 -0.01 0.02 0.05 0.01 -0.02 0.01 0.00 -0.06 34 1 0.03 0.02 0.03 -0.02 -0.01 0.01 0.13 0.07 0.03 35 1 -0.03 0.08 0.22 -0.01 -0.05 0.02 -0.06 0.01 0.39 36 1 -0.11 0.01 0.10 -0.06 0.02 -0.02 -0.35 0.07 0.22 37 6 0.01 0.00 0.02 0.01 0.01 0.01 0.03 0.01 0.05 38 1 -0.07 0.06 -0.07 -0.06 0.02 -0.03 -0.20 0.12 -0.16 39 1 0.03 -0.02 0.01 0.01 0.01 -0.02 0.05 0.00 -0.04 40 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 41 1 0.00 0.00 0.00 -0.02 -0.01 0.04 -0.04 -0.01 0.07 42 1 -0.03 0.00 0.03 0.00 0.01 -0.01 -0.07 0.02 0.04 43 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.03 0.02 0.00 -0.03 0.03 -0.01 -0.14 0.12 -0.04 45 1 0.06 -0.05 0.02 0.05 -0.05 0.03 0.19 -0.17 0.06 46 6 0.01 -0.02 0.00 0.02 -0.04 0.00 0.01 0.00 -0.02 47 1 -0.03 -0.03 0.04 0.14 -0.13 0.09 -0.25 0.06 0.01 48 1 0.11 -0.06 0.02 0.16 -0.10 0.03 0.07 -0.02 0.00 49 6 -0.01 0.07 0.01 -0.04 0.14 0.00 0.03 0.00 0.03 50 6 -0.02 -0.01 -0.02 -0.02 -0.04 -0.03 -0.03 0.02 -0.02 51 1 -0.03 0.00 -0.03 -0.19 0.06 -0.17 0.09 -0.05 0.07 52 6 0.03 0.00 0.03 0.08 0.04 0.09 -0.02 -0.05 -0.04 53 6 -0.02 0.03 0.00 -0.05 0.03 -0.03 0.02 0.03 0.03 54 1 -0.16 -0.14 -0.21 -0.26 -0.23 -0.34 -0.05 -0.04 -0.06 55 6 0.03 -0.05 0.01 0.07 -0.15 0.01 -0.02 0.07 0.01 56 6 0.08 -0.01 0.06 0.15 0.03 0.13 0.01 -0.06 -0.01 57 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.01 58 1 -0.04 0.01 -0.03 -0.11 0.03 -0.10 0.05 -0.01 0.05 59 1 -0.03 -0.02 -0.03 -0.07 -0.04 -0.06 0.02 0.00 0.00 60 1 -0.02 0.00 -0.03 -0.06 0.02 -0.09 0.03 -0.03 0.03 61 6 -0.01 0.01 -0.01 -0.02 0.03 -0.01 0.00 -0.01 0.00 62 1 0.03 0.00 0.00 0.11 0.06 0.00 -0.02 -0.04 -0.01 63 1 0.02 0.06 0.04 0.08 0.19 0.13 -0.03 -0.07 -0.05 64 1 0.01 -0.01 0.04 0.02 0.02 0.13 0.00 -0.02 -0.04 65 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 66 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 67 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 87 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 92 1 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 93 1 0.05 0.02 -0.01 -0.03 -0.02 -0.01 0.01 0.01 0.00 94 1 0.00 0.02 0.00 0.02 -0.02 -0.02 0.01 0.00 -0.01 163 164 165 A A A Frequencies -- 1332.1769 1336.3716 1348.6445 Red. masses -- 1.8217 2.6344 1.3420 Frc consts -- 1.9048 2.7720 1.4381 IR Inten -- 24.4086 61.0630 15.8645 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.04 0.01 0.03 0.02 -0.05 -0.03 0.03 -0.03 2 7 0.00 0.03 0.05 0.01 0.02 0.02 0.01 -0.01 0.00 3 8 0.00 0.02 -0.01 0.01 -0.09 0.06 0.00 0.01 -0.01 4 8 -0.03 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.16 -0.03 0.00 -0.01 0.00 6 6 -0.01 -0.03 -0.03 0.02 0.04 0.06 0.00 -0.01 -0.01 7 6 0.00 0.01 0.01 -0.02 -0.03 -0.05 0.00 0.00 0.00 8 1 -0.04 0.07 -0.12 0.12 -0.23 0.35 -0.02 0.03 -0.06 9 6 0.01 -0.03 0.02 0.00 0.09 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.02 -0.07 0.05 0.00 0.01 -0.01 11 1 0.00 0.01 -0.01 0.01 -0.16 0.06 0.00 0.01 -0.01 12 6 0.03 0.03 0.03 -0.08 -0.05 -0.15 0.00 0.01 0.02 13 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 0.00 0.01 15 1 0.02 -0.02 0.02 -0.05 0.03 -0.04 0.01 -0.01 0.00 16 6 -0.02 0.00 0.07 -0.01 -0.02 0.04 0.02 -0.04 -0.02 17 6 0.00 0.00 -0.06 -0.01 -0.01 -0.01 -0.07 0.05 0.00 18 1 0.02 -0.01 0.05 -0.04 0.02 -0.11 0.01 0.00 0.01 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.02 -0.02 0.03 -0.05 0.08 0.00 0.01 0.00 21 1 0.00 0.03 -0.01 0.00 -0.05 0.01 0.00 0.01 0.00 22 1 -0.01 0.02 -0.02 0.03 -0.05 0.07 0.00 0.01 0.00 23 6 0.00 0.00 -0.02 0.00 0.03 0.05 0.00 -0.03 0.01 24 1 -0.09 0.18 -0.02 0.15 -0.15 0.06 0.02 -0.05 0.01 25 1 0.05 -0.22 0.01 -0.08 0.38 -0.03 -0.04 0.16 -0.01 26 6 0.02 0.01 0.00 0.01 -0.01 0.02 -0.02 0.00 0.04 27 1 -0.19 0.03 0.17 0.19 0.02 -0.10 0.29 -0.11 -0.25 28 1 0.18 -0.03 -0.13 -0.16 0.02 0.09 0.02 -0.03 -0.16 29 6 -0.03 -0.04 -0.03 -0.02 -0.05 -0.02 0.02 0.01 0.03 30 1 0.19 0.26 0.27 0.16 0.20 0.20 -0.03 -0.05 -0.06 31 1 -0.01 0.01 0.02 0.01 0.05 0.07 -0.08 -0.08 -0.09 32 6 0.02 0.03 -0.03 0.01 0.03 -0.02 0.06 0.02 -0.02 33 1 0.02 0.01 0.04 0.01 0.01 0.05 -0.20 -0.06 0.13 34 1 -0.21 -0.08 0.04 -0.12 -0.06 0.00 -0.21 -0.06 0.10 35 1 0.04 0.02 -0.24 0.02 -0.07 -0.19 -0.03 0.19 0.37 36 1 0.10 -0.12 0.06 0.09 -0.01 -0.12 0.36 -0.24 -0.01 37 6 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.04 38 1 -0.04 0.08 -0.10 -0.01 0.00 -0.02 0.15 -0.08 0.10 39 1 0.08 -0.11 0.15 0.03 -0.04 0.06 0.10 -0.16 0.24 40 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.04 0.02 -0.01 41 1 0.14 0.04 -0.22 0.04 0.01 -0.06 -0.02 0.02 -0.03 42 1 -0.07 -0.01 0.09 -0.02 0.00 0.02 -0.07 -0.06 0.16 43 6 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 44 1 -0.18 0.17 -0.06 -0.10 0.11 -0.04 -0.03 -0.01 0.01 45 1 0.15 -0.11 0.04 0.05 -0.03 0.01 -0.18 0.15 -0.04 46 6 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 47 1 -0.22 0.02 0.05 -0.10 0.04 -0.01 0.02 -0.01 0.00 48 1 0.17 -0.03 0.02 -0.04 0.06 -0.01 -0.05 0.05 -0.01 49 6 0.04 0.07 0.05 0.04 -0.04 0.04 0.01 0.01 0.01 50 6 -0.06 0.02 -0.05 -0.02 0.02 -0.01 -0.01 0.00 -0.01 51 1 0.00 -0.02 0.00 0.03 -0.01 0.04 -0.02 0.00 -0.01 52 6 0.01 -0.08 -0.02 -0.04 -0.06 -0.05 0.00 -0.02 0.00 53 6 0.02 0.06 0.04 0.02 0.02 0.03 0.00 0.01 0.01 54 1 -0.12 -0.09 -0.15 0.05 0.05 0.06 -0.01 0.00 -0.01 55 6 -0.02 0.03 0.00 -0.04 0.10 0.00 -0.01 0.01 0.00 56 6 0.07 -0.08 0.02 -0.01 -0.05 -0.02 0.01 -0.01 0.01 57 6 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 58 1 0.04 -0.01 0.04 0.07 -0.02 0.07 0.01 0.00 0.01 59 1 -0.01 -0.02 -0.04 0.03 0.01 0.01 0.00 0.00 -0.01 60 1 0.01 -0.05 0.00 0.04 -0.04 0.04 0.00 -0.01 0.00 61 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 62 1 -0.02 -0.01 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 63 1 -0.02 -0.04 -0.02 -0.04 -0.10 -0.07 0.00 -0.01 -0.01 64 1 0.00 0.00 -0.02 -0.01 -0.02 -0.06 0.00 0.00 -0.01 65 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 66 6 -0.01 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 71 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 0.02 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 90 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.01 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 92 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.02 93 1 -0.02 -0.02 -0.01 0.02 0.03 0.04 0.01 0.00 -0.01 94 1 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.03 -0.06 -0.02 166 167 168 A A A Frequencies -- 1351.9271 1355.6081 1359.2676 Red. masses -- 1.4817 1.6223 1.4395 Frc consts -- 1.5956 1.7565 1.5670 IR Inten -- 14.5839 40.4391 0.9150 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 -0.03 -0.04 -0.04 0.04 0.01 0.02 -0.02 2 7 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 3 8 0.00 0.02 -0.01 0.01 -0.03 0.02 0.00 0.00 0.00 4 8 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.01 0.00 0.08 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 0.00 -0.04 0.02 0.00 0.01 0.00 7 6 0.00 0.00 0.01 -0.01 0.01 -0.03 0.00 0.00 0.01 8 1 -0.02 0.03 -0.05 0.00 -0.02 0.01 0.00 0.00 0.01 9 6 0.00 -0.01 -0.01 0.02 0.05 0.04 0.00 -0.01 -0.01 10 6 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 0.01 0.00 11 1 -0.01 0.06 -0.01 0.01 -0.20 0.03 0.00 0.04 0.00 12 6 0.00 0.00 0.04 -0.02 0.01 -0.09 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.01 0.01 0.00 15 1 0.00 0.00 0.01 0.00 -0.03 -0.02 0.00 0.01 0.00 16 6 -0.01 0.00 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.03 17 6 0.03 0.00 -0.04 0.01 0.01 -0.03 -0.01 -0.01 0.00 18 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 0.01 -0.02 0.04 -0.02 0.06 -0.01 0.00 -0.01 21 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 -0.01 0.01 -0.02 0.01 -0.01 0.06 0.00 0.00 -0.01 23 6 -0.01 -0.03 0.00 0.02 0.01 0.00 0.00 0.00 0.01 24 1 0.06 -0.18 0.00 -0.12 0.52 0.00 0.04 -0.13 0.00 25 1 -0.07 0.26 0.00 0.11 -0.41 0.02 -0.03 0.10 -0.01 26 6 0.01 0.00 0.04 -0.01 0.02 0.00 -0.01 -0.01 0.00 27 1 0.23 -0.04 -0.14 -0.07 -0.05 0.01 0.05 -0.02 -0.05 28 1 0.00 -0.01 -0.06 0.24 -0.04 -0.17 -0.05 0.00 0.00 29 6 -0.03 -0.07 -0.05 0.01 0.02 0.03 0.02 0.04 0.04 30 1 0.25 0.31 0.32 -0.03 -0.05 -0.06 -0.10 -0.14 -0.16 31 1 0.08 0.13 0.15 -0.08 -0.09 -0.10 -0.09 -0.11 -0.12 32 6 0.03 0.03 0.01 0.06 0.01 -0.03 0.01 0.00 -0.02 33 1 0.08 0.03 0.03 -0.12 -0.05 0.07 -0.14 -0.04 0.04 34 1 -0.30 -0.09 0.13 -0.27 -0.06 0.14 0.02 -0.01 -0.04 35 1 -0.03 0.06 0.13 -0.04 0.06 0.19 0.03 0.04 -0.09 36 1 -0.29 0.03 0.28 -0.13 -0.04 0.22 -0.07 0.05 -0.05 37 6 0.02 0.00 0.02 0.01 0.00 0.01 0.04 -0.01 -0.01 38 1 -0.11 0.07 -0.09 -0.03 0.05 -0.05 -0.06 0.12 -0.17 39 1 0.01 0.02 -0.04 0.03 -0.02 0.02 0.08 -0.05 0.07 40 6 -0.02 -0.01 0.02 -0.01 0.00 0.02 -0.09 -0.01 0.13 41 1 0.06 0.01 -0.06 0.07 0.02 -0.09 0.38 0.10 -0.47 42 1 0.06 0.02 -0.09 0.06 0.01 -0.06 0.34 0.06 -0.42 43 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.02 -0.04 44 1 0.08 -0.06 0.02 0.07 -0.06 0.02 0.17 -0.08 -0.01 45 1 0.07 -0.05 0.00 0.00 0.01 -0.02 -0.02 0.04 -0.04 46 6 0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.00 47 1 -0.17 0.08 -0.03 -0.10 0.07 -0.04 0.05 -0.03 0.02 48 1 0.04 -0.05 0.00 -0.04 0.00 -0.01 -0.04 0.02 -0.01 49 6 -0.02 -0.04 -0.03 -0.01 -0.05 -0.02 0.00 0.02 0.01 50 6 0.03 -0.02 0.02 0.03 -0.02 0.02 -0.01 0.01 0.00 51 1 0.06 -0.03 0.03 0.04 -0.03 0.03 -0.01 0.01 0.00 52 6 -0.02 0.06 0.00 -0.03 0.05 -0.01 0.01 -0.02 0.00 53 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.02 0.01 0.01 0.01 54 1 -0.02 -0.03 -0.03 -0.01 -0.02 -0.01 0.01 0.01 0.01 55 6 0.04 -0.02 0.03 0.03 0.00 0.03 -0.01 0.00 -0.01 56 6 -0.03 0.04 -0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 57 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 58 1 -0.02 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.01 59 1 0.02 0.02 0.05 0.02 0.02 0.05 -0.01 -0.01 -0.02 60 1 -0.01 0.05 0.01 0.00 0.05 0.02 0.00 -0.02 -0.01 61 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.04 -0.02 -0.01 0.03 -0.02 -0.01 -0.01 0.01 0.00 63 1 0.01 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 64 1 0.01 -0.03 0.03 0.01 -0.03 0.02 0.00 0.01 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 71 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.03 0.01 0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 88 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.02 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 91 1 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 92 1 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 93 1 -0.01 0.00 0.01 -0.01 0.01 0.03 0.00 -0.01 -0.01 94 1 0.03 -0.12 -0.01 0.00 0.07 -0.01 0.00 -0.03 0.00 169 170 171 A A A Frequencies -- 1363.8698 1365.9753 1367.3997 Red. masses -- 1.4967 1.8307 1.5131 Frc consts -- 1.6403 2.0126 1.6670 IR Inten -- 64.4112 18.0701 5.6209 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 0.01 -0.01 -0.02 0.00 -0.04 0.00 0.02 2 7 0.00 0.00 -0.01 -0.01 -0.01 -0.04 0.00 -0.02 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.03 -0.06 9 6 0.00 0.01 0.01 0.00 0.02 0.00 0.01 0.03 0.02 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 12 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 15 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 16 6 -0.01 0.01 -0.01 -0.02 0.02 -0.05 0.06 -0.03 -0.06 17 6 0.01 -0.01 0.02 0.03 -0.02 0.04 -0.04 0.03 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.01 0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 23 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 24 1 -0.02 0.07 0.00 -0.02 0.05 0.00 -0.07 0.29 0.00 25 1 0.02 -0.09 0.00 0.01 -0.03 -0.01 0.02 -0.05 0.01 26 6 -0.01 0.01 0.00 -0.02 0.02 0.03 0.02 0.01 0.00 27 1 -0.05 -0.01 0.02 0.13 -0.06 -0.12 0.01 0.00 0.00 28 1 0.10 -0.01 -0.04 0.18 -0.04 -0.14 -0.01 0.02 0.01 29 6 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.05 -0.08 30 1 -0.02 -0.03 -0.03 0.10 0.11 0.10 0.09 0.13 0.17 31 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.23 0.26 0.26 32 6 0.00 0.00 0.00 0.04 0.01 0.00 -0.09 -0.02 0.08 33 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.28 0.08 -0.06 34 1 -0.03 0.00 0.02 -0.30 -0.08 0.16 0.42 0.14 -0.13 35 1 -0.01 0.00 -0.01 -0.06 0.07 0.18 0.02 0.15 0.27 36 1 -0.03 0.05 -0.05 -0.14 0.13 -0.02 0.11 -0.09 0.03 37 6 0.00 0.00 0.01 0.02 0.01 0.02 0.00 -0.01 -0.02 38 1 -0.01 -0.01 0.01 -0.04 -0.01 0.00 0.05 0.00 -0.01 39 1 -0.05 0.06 -0.08 -0.14 0.17 -0.23 0.07 -0.08 0.12 40 6 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.04 41 1 -0.03 -0.01 0.05 -0.04 -0.03 0.10 0.12 0.04 -0.17 42 1 -0.01 0.01 -0.01 0.03 0.03 -0.08 0.11 0.00 -0.10 43 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 44 1 0.01 -0.01 0.01 0.12 -0.12 0.04 0.07 -0.06 0.01 45 1 0.03 -0.03 0.01 0.09 -0.08 0.02 -0.15 0.14 -0.05 46 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 47 1 0.11 -0.05 0.02 0.44 -0.19 0.07 0.09 -0.03 0.01 48 1 -0.01 0.00 0.00 -0.06 -0.01 0.00 -0.13 0.06 -0.02 49 6 0.00 0.02 0.00 -0.02 0.09 0.00 0.00 0.01 0.01 50 6 -0.01 0.01 0.00 -0.03 0.05 -0.01 0.00 0.01 0.00 51 1 -0.01 0.01 0.00 -0.02 0.06 0.00 -0.01 0.01 0.00 52 6 0.02 -0.02 0.01 0.09 -0.09 0.05 0.01 -0.02 0.00 53 6 0.01 0.00 0.01 0.04 0.02 0.04 0.00 0.01 0.01 54 1 0.03 0.03 0.04 0.12 0.10 0.15 0.01 0.01 0.02 55 6 -0.02 0.00 -0.02 -0.09 -0.01 -0.08 -0.01 0.01 -0.01 56 6 0.00 -0.01 0.00 -0.01 -0.06 -0.03 0.01 -0.01 0.00 57 6 -0.01 0.01 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 0.01 59 1 -0.01 -0.01 -0.02 -0.06 -0.04 -0.11 0.00 0.00 -0.01 60 1 0.00 -0.02 -0.01 -0.02 -0.09 -0.06 0.00 -0.01 0.00 61 6 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 62 1 -0.02 0.02 0.01 -0.08 0.07 0.02 -0.01 0.01 0.00 63 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 64 1 -0.01 0.02 -0.01 -0.03 0.09 -0.05 0.00 0.01 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 67 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 70 6 -0.03 0.13 0.03 0.01 -0.04 0.00 0.00 0.00 0.00 71 6 0.08 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 72 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 -0.04 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 74 6 0.03 0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 75 1 -0.22 0.00 0.27 0.05 0.00 -0.06 -0.01 0.00 0.01 76 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.04 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.00 78 1 -0.04 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 0.00 79 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.03 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 82 1 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 83 1 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 86 1 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 87 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 88 1 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 89 6 -0.02 -0.04 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 90 1 -0.10 0.14 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 91 1 0.12 -0.11 0.06 -0.04 0.03 -0.02 0.00 0.00 0.00 92 1 0.05 0.02 0.15 -0.01 0.00 -0.04 0.01 0.00 0.01 93 1 0.08 -0.02 -0.10 -0.05 0.04 0.12 0.01 -0.01 -0.03 94 1 0.04 -0.80 0.08 0.02 0.23 -0.05 0.00 -0.01 0.00 172 173 174 A A A Frequencies -- 1372.5230 1379.4667 1382.5344 Red. masses -- 1.5044 2.3418 1.4344 Frc consts -- 1.6698 2.6256 1.6153 IR Inten -- 8.2467 53.2732 5.3443 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.06 0.01 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 -0.03 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.01 0.06 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.01 -0.02 0.06 0.00 0.00 0.00 17 6 0.01 0.00 0.00 -0.01 0.04 -0.09 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.03 -0.02 0.04 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.01 -0.02 0.05 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.03 0.02 0.02 0.00 0.00 0.00 25 1 0.00 0.01 0.00 -0.02 0.12 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 27 1 0.03 -0.01 -0.02 -0.14 0.08 0.14 0.00 0.00 0.00 28 1 0.01 0.00 -0.02 -0.23 0.05 0.18 0.01 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 30 1 0.02 0.02 0.02 -0.05 -0.04 -0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 32 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 33 1 -0.01 0.00 0.01 -0.05 -0.03 0.04 0.00 0.00 0.00 34 1 -0.06 -0.02 0.03 0.10 0.03 -0.06 -0.01 0.00 0.00 35 1 -0.01 0.00 0.02 0.03 -0.10 -0.06 0.00 0.00 0.01 36 1 -0.02 0.02 -0.01 -0.08 -0.19 0.41 0.00 0.01 -0.01 37 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.04 0.01 0.01 0.00 0.00 0.00 39 1 -0.02 0.02 -0.03 0.19 -0.20 0.26 -0.01 0.01 -0.01 40 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 41 1 -0.01 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 42 1 0.00 0.01 -0.01 -0.06 -0.06 0.14 0.00 0.00 -0.01 43 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 44 1 0.02 0.00 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 45 1 0.02 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.04 -0.04 0.02 0.00 0.00 0.00 47 1 0.03 -0.01 0.00 -0.24 0.04 0.01 0.02 0.00 0.00 48 1 -0.01 0.00 0.00 0.25 -0.17 0.04 -0.02 0.01 0.00 49 6 0.00 0.00 0.00 -0.08 0.09 -0.07 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.17 -0.04 0.13 -0.01 0.00 -0.01 52 6 0.00 -0.01 0.00 0.09 0.02 0.09 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.00 0.00 0.00 54 1 0.01 0.01 0.01 0.09 0.02 0.09 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.05 -0.08 -0.08 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.10 -0.03 -0.08 0.01 0.00 0.00 57 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.08 0.01 -0.07 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.07 -0.03 -0.06 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.06 0.00 -0.08 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 -0.04 0.08 0.02 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.02 0.04 0.03 0.00 0.00 0.00 64 1 0.00 0.00 -0.01 -0.02 0.09 -0.01 0.00 0.00 0.00 65 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.09 0.02 0.13 0.00 0.00 0.00 0.01 -0.01 -0.02 67 6 0.06 -0.01 -0.07 0.00 0.00 0.00 -0.02 -0.01 0.02 68 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 8 -0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.00 70 6 0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.01 71 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 74 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.02 -0.13 0.10 75 1 0.08 0.03 -0.13 0.02 0.02 -0.04 0.08 0.56 -0.53 76 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.03 77 1 0.02 0.02 0.00 0.01 0.01 0.00 0.17 0.17 0.00 78 1 0.03 0.03 0.00 0.01 0.01 0.00 0.18 0.20 -0.07 79 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.09 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 81 1 -0.01 0.00 0.02 0.00 0.00 0.01 -0.07 0.05 0.10 82 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.19 0.13 -0.10 83 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.17 -0.02 -0.10 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.07 -0.18 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 87 1 -0.09 0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 88 1 0.16 -0.16 -0.07 0.00 0.00 0.00 -0.02 0.02 0.01 89 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 90 1 0.02 -0.04 -0.02 0.01 0.01 -0.01 -0.01 0.04 -0.01 91 1 0.00 -0.01 0.02 0.01 -0.01 0.01 0.04 -0.01 0.01 92 1 0.01 -0.04 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.03 93 1 0.31 -0.29 -0.78 0.03 0.02 0.01 0.02 0.08 0.11 94 1 -0.11 0.01 0.10 -0.04 -0.06 0.05 -0.09 -0.22 0.12 175 176 177 A A A Frequencies -- 1387.9148 1393.6396 1397.2466 Red. masses -- 2.5986 1.5698 1.2419 Frc consts -- 2.9492 1.7964 1.4286 IR Inten -- 93.7851 32.8096 42.7421 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.00 2 7 0.00 0.03 0.04 0.00 0.03 0.05 0.00 0.01 0.01 3 8 -0.02 0.09 -0.05 0.01 -0.03 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 -0.01 0.03 0.00 0.02 0.00 0.00 0.00 5 6 0.05 -0.06 0.13 -0.02 0.02 -0.04 0.00 0.00 0.00 6 6 0.03 -0.15 0.09 -0.01 0.05 -0.02 0.00 0.00 0.00 7 6 -0.01 0.06 -0.03 0.00 -0.02 0.01 0.00 0.00 0.00 8 1 -0.11 0.21 -0.28 0.04 -0.07 0.10 0.00 -0.01 0.01 9 6 0.01 0.18 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 10 6 -0.03 -0.04 -0.06 0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.04 0.07 -0.09 0.01 -0.04 0.03 0.00 0.00 0.00 12 6 -0.03 -0.12 -0.03 0.01 0.04 0.00 0.00 0.00 0.00 13 6 -0.01 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.11 -0.10 -0.02 0.04 0.03 0.00 0.00 -0.01 0.00 15 1 0.04 -0.14 -0.05 -0.02 0.05 0.01 0.01 0.00 0.01 16 6 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.01 -0.03 0.04 0.00 -0.03 0.02 0.00 -0.01 0.01 18 1 0.02 0.00 0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.01 19 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.07 -0.07 0.13 -0.02 0.02 -0.04 0.00 0.00 0.00 21 1 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 0.00 22 1 0.04 -0.06 0.14 -0.01 0.02 -0.04 0.00 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 0.12 0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 25 1 -0.04 0.29 0.03 0.03 -0.14 -0.01 0.00 -0.02 0.00 26 6 -0.03 0.01 0.03 -0.05 0.04 0.07 -0.01 0.01 0.01 27 1 0.12 -0.06 -0.11 0.24 -0.15 -0.24 0.05 -0.03 -0.05 28 1 0.13 -0.04 -0.13 0.31 -0.07 -0.32 0.05 -0.01 -0.06 29 6 0.02 0.01 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 30 1 -0.01 -0.03 -0.05 0.01 -0.02 -0.05 0.01 0.00 0.00 31 1 0.01 -0.03 -0.04 0.06 0.01 0.00 0.01 0.00 0.00 32 6 -0.02 0.00 0.00 -0.05 -0.01 0.02 -0.01 0.00 0.00 33 1 0.00 0.00 -0.01 0.10 0.04 -0.07 0.01 0.01 -0.01 34 1 0.07 0.00 -0.06 0.17 0.03 -0.10 0.01 0.00 -0.01 35 1 0.04 0.19 -0.16 0.04 0.13 -0.11 0.00 0.04 0.00 36 1 0.11 0.15 -0.40 0.11 0.08 -0.29 0.04 0.02 -0.09 37 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 39 1 -0.09 0.09 -0.12 0.00 0.00 0.01 -0.01 0.01 -0.01 40 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.01 0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 42 1 0.00 0.03 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 43 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 -0.08 0.12 -0.05 -0.07 0.12 -0.05 -0.02 0.02 -0.01 45 1 0.08 -0.07 0.02 0.05 -0.04 0.01 0.02 -0.02 0.01 46 6 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 47 1 -0.13 0.05 -0.02 -0.28 0.09 -0.03 -0.04 0.01 -0.01 48 1 0.23 -0.05 0.03 0.36 -0.13 0.06 0.08 -0.02 0.01 49 6 0.01 0.00 0.00 -0.03 0.02 -0.04 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 51 1 -0.01 -0.01 -0.02 0.11 -0.04 0.08 0.01 -0.01 0.01 52 6 -0.02 0.02 -0.01 0.02 0.04 0.04 0.00 0.01 0.00 53 6 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 54 1 -0.04 -0.04 -0.05 0.02 -0.01 0.02 0.00 -0.01 0.00 55 6 0.03 -0.01 0.02 -0.01 -0.04 -0.02 0.00 -0.01 0.00 56 6 0.00 0.01 0.01 -0.06 0.00 -0.04 -0.01 0.00 0.00 57 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 58 1 0.01 0.00 0.00 -0.03 0.01 -0.04 0.00 0.00 0.00 59 1 0.01 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.02 0.02 -0.02 0.03 -0.02 0.00 0.01 0.00 61 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 62 1 0.03 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 63 1 0.01 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 64 1 0.01 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 0.00 65 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 66 6 0.01 0.00 -0.01 0.00 0.01 0.01 -0.06 -0.06 -0.01 67 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 69 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 70 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.03 0.01 -0.04 71 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 74 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.04 0.04 0.01 75 1 0.00 0.00 0.00 -0.10 0.11 0.04 0.32 -0.30 -0.17 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 77 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 0.00 -0.03 78 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.03 79 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.03 0.03 80 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.02 81 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.04 0.01 82 1 0.00 0.00 0.00 -0.04 0.01 -0.02 0.10 -0.03 0.07 83 1 0.00 0.00 0.00 -0.03 0.02 -0.02 0.07 -0.06 0.07 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 86 1 -0.02 0.03 0.00 0.02 -0.02 -0.01 -0.06 -0.03 0.07 87 1 -0.01 0.01 0.03 0.01 0.00 -0.02 -0.07 -0.05 -0.01 88 1 -0.02 0.03 0.01 0.01 -0.02 -0.01 0.00 0.03 -0.01 89 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 90 1 0.00 0.02 0.01 -0.02 -0.01 0.03 0.03 -0.04 -0.05 91 1 -0.01 0.02 -0.02 -0.02 0.00 -0.01 0.04 -0.04 0.05 92 1 -0.01 0.02 -0.01 0.01 0.01 0.02 0.04 -0.10 -0.01 93 1 -0.07 -0.03 0.01 -0.03 -0.05 -0.04 0.49 0.43 0.27 94 1 0.02 0.04 -0.03 0.09 0.08 -0.10 -0.24 -0.18 0.25 178 179 180 A A A Frequencies -- 1401.6705 1403.4163 1410.0506 Red. masses -- 1.4150 1.3269 1.4504 Frc consts -- 1.6379 1.5398 1.6991 IR Inten -- 14.9541 10.3224 33.1616 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 2 7 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.04 3 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 4 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 5 6 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.03 6 6 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.03 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 8 1 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 9 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.02 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 -0.05 0.01 0.00 -0.02 0.01 0.00 0.07 -0.01 12 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.02 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.02 15 1 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.02 16 6 0.01 -0.05 0.03 0.00 -0.01 -0.01 0.01 0.03 0.07 17 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.02 0.01 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 21 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 0.01 22 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 23 6 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.01 0.07 0.02 24 1 -0.02 0.18 0.00 -0.01 0.04 0.00 0.05 -0.29 0.01 25 1 -0.04 0.16 0.01 0.00 0.01 0.00 0.05 -0.19 -0.01 26 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.04 0.06 27 1 0.01 0.01 -0.01 0.02 0.00 -0.01 0.17 -0.14 -0.19 28 1 -0.05 0.00 0.02 0.00 0.00 0.01 0.26 -0.06 -0.29 29 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 30 1 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.04 -0.06 31 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.02 -0.03 32 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.02 0.01 33 1 -0.03 -0.02 0.04 -0.01 0.00 0.01 0.13 0.04 -0.09 34 1 0.11 0.03 -0.06 0.00 0.00 0.00 0.18 0.04 -0.11 35 1 0.06 0.21 -0.07 0.00 0.05 0.01 0.03 -0.21 -0.22 36 1 0.08 -0.07 0.06 0.03 0.01 -0.05 -0.20 -0.07 0.37 37 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.02 38 1 0.06 -0.04 0.06 0.00 0.00 0.00 0.03 -0.03 0.05 39 1 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.15 -0.15 0.20 40 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 0.00 41 1 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 42 1 -0.05 -0.03 0.09 0.00 0.00 0.00 -0.03 -0.04 0.09 43 6 -0.09 0.07 0.00 -0.01 0.00 0.00 -0.02 0.02 0.01 44 1 0.26 -0.22 0.09 0.01 0.01 0.00 0.09 -0.13 0.06 45 1 0.47 -0.40 0.10 0.03 -0.03 0.00 0.03 -0.03 0.02 46 6 -0.07 0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 47 1 0.28 -0.08 0.01 -0.02 0.01 -0.01 0.18 -0.07 0.03 48 1 0.38 -0.12 0.06 0.07 -0.02 0.01 -0.19 0.03 -0.03 49 6 0.02 -0.04 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 50 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.04 0.03 -0.04 0.01 0.00 0.01 -0.05 0.03 -0.04 52 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 53 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 54 1 0.02 0.04 0.04 0.01 0.00 0.01 -0.01 0.01 0.00 55 6 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.02 0.01 56 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.03 0.00 0.02 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 0.02 59 1 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 60 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 -0.02 0.01 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 63 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 65 8 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.07 0.05 -0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.05 0.01 0.04 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 0.01 71 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 0.00 -0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 74 6 0.01 0.00 0.00 -0.06 0.04 0.03 -0.01 0.01 0.01 75 1 -0.04 0.04 0.03 0.48 -0.37 -0.33 0.08 -0.06 -0.06 76 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.01 0.04 -0.05 0.00 0.01 -0.01 78 1 0.00 0.00 0.00 0.02 0.03 0.04 0.01 0.01 0.01 79 1 0.01 0.00 0.00 -0.07 0.05 0.02 -0.01 0.01 0.00 80 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 81 1 0.00 0.01 0.00 -0.04 -0.06 0.04 -0.01 -0.01 0.01 82 1 -0.01 0.00 -0.01 0.12 -0.02 0.09 0.02 0.00 0.02 83 1 -0.01 0.01 -0.01 0.09 -0.09 0.09 0.01 -0.02 0.02 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 86 1 0.00 -0.01 0.00 0.07 0.04 -0.08 -0.02 0.01 0.01 87 1 0.00 0.00 -0.01 0.08 0.05 -0.01 -0.01 0.01 0.02 88 1 0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.01 89 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 0.06 -0.02 -0.01 0.01 0.01 91 1 0.00 -0.01 0.00 0.03 0.03 -0.02 0.00 0.02 -0.02 92 1 0.01 -0.01 0.00 -0.01 0.02 0.02 0.00 0.02 0.02 93 1 0.03 0.02 0.01 -0.44 -0.34 -0.16 -0.01 -0.01 -0.01 94 1 0.01 0.01 -0.01 -0.11 -0.16 0.13 0.03 0.00 -0.03 181 182 183 A A A Frequencies -- 1416.4771 1421.5732 1429.9397 Red. masses -- 1.4744 1.4919 1.2711 Frc consts -- 1.7429 1.7764 1.5314 IR Inten -- 18.1276 37.5888 36.3687 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.02 -0.07 0.00 0.00 -0.01 -0.01 0.01 -0.02 9 6 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.01 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.01 0.00 15 1 0.01 -0.01 0.01 0.02 0.00 0.01 0.00 0.01 0.01 16 6 -0.02 -0.04 0.07 0.00 0.00 0.01 0.00 0.01 -0.01 17 6 0.06 0.03 -0.04 0.01 -0.01 0.00 0.00 -0.01 0.01 18 1 0.01 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 0.02 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 21 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 23 6 -0.01 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.39 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 -0.09 0.40 0.06 0.00 0.01 0.00 0.00 0.00 0.00 26 6 -0.03 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 27 1 0.11 -0.03 -0.10 0.04 -0.05 -0.05 -0.01 0.01 0.01 28 1 0.08 -0.03 -0.08 0.03 -0.01 -0.06 0.00 0.00 0.00 29 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.05 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 31 1 -0.01 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 34 1 0.13 0.02 -0.10 0.01 0.00 -0.01 -0.01 0.00 0.01 35 1 0.10 0.28 -0.35 0.01 0.01 -0.04 -0.01 -0.04 0.01 36 1 -0.14 0.03 0.22 -0.04 0.02 0.02 -0.03 0.03 -0.02 37 6 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 0.01 -0.01 38 1 -0.03 0.04 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 39 1 -0.12 0.10 -0.15 0.02 -0.02 0.03 0.04 -0.04 0.06 40 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.10 -0.01 0.08 -0.01 0.00 0.00 0.01 0.00 -0.01 42 1 -0.04 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 43 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.15 0.13 -0.03 -0.01 0.01 0.00 -0.01 0.01 0.00 46 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.05 0.01 0.01 0.01 -0.01 0.00 0.03 -0.01 0.00 48 1 -0.34 0.08 -0.05 -0.02 0.00 0.00 0.02 -0.01 0.00 49 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 52 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 60 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 66 6 -0.01 -0.01 0.00 0.05 0.02 -0.02 0.00 -0.03 -0.03 67 6 0.01 0.00 -0.01 -0.05 -0.01 0.05 0.01 0.00 -0.02 68 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 69 8 0.00 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 0.01 70 6 0.00 0.00 0.00 0.07 -0.02 -0.08 -0.01 0.00 0.01 71 6 0.01 0.00 0.00 -0.08 0.01 0.05 0.01 0.00 0.00 72 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 75 1 0.03 -0.02 -0.03 -0.21 0.12 0.17 0.01 0.00 -0.01 76 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 77 1 0.00 0.01 0.00 -0.01 -0.05 0.03 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.02 0.04 -0.03 0.00 0.00 0.00 82 1 0.01 0.00 0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 83 1 0.01 -0.01 0.01 -0.04 0.06 -0.04 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 0.01 -0.02 0.00 0.02 -0.07 0.06 0.11 86 1 0.02 -0.02 -0.01 0.10 0.02 -0.08 0.48 -0.12 -0.25 87 1 0.01 -0.01 -0.03 0.08 0.01 -0.07 0.19 -0.10 -0.47 88 1 0.01 -0.02 -0.02 0.01 -0.07 -0.06 0.08 -0.40 -0.41 89 6 0.00 0.00 0.00 -0.05 0.09 -0.01 0.01 -0.02 0.00 90 1 -0.01 0.00 0.01 0.07 -0.34 -0.09 0.00 0.08 0.00 91 1 -0.01 0.00 -0.01 0.06 -0.26 0.26 -0.01 0.06 -0.06 92 1 0.01 0.00 0.01 0.22 -0.39 -0.04 -0.05 0.08 0.00 93 1 0.03 0.02 0.01 -0.18 -0.11 -0.01 0.05 0.08 0.11 94 1 0.02 0.01 -0.02 -0.37 -0.12 0.36 0.04 0.02 -0.04 184 185 186 A A A Frequencies -- 1432.0888 1438.9678 1441.2072 Red. masses -- 1.4309 1.3754 1.4209 Frc consts -- 1.7291 1.6780 1.7389 IR Inten -- 0.6051 22.9929 37.6722 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.02 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 14 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.04 0.12 15 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.08 0.00 0.08 16 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.06 -0.10 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.01 -0.01 0.01 -0.01 0.04 -0.04 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 20 1 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.06 21 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.08 0.02 22 1 -0.01 0.02 0.01 -0.01 0.01 0.00 0.05 -0.06 0.04 23 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.20 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 -0.04 0.19 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 27 1 -0.05 -0.01 0.03 0.01 0.00 -0.01 -0.06 -0.01 0.04 28 1 -0.04 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 31 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.01 0.00 0.01 35 1 -0.03 -0.04 -0.04 0.00 0.01 0.00 -0.01 -0.04 0.02 36 1 -0.38 0.30 -0.16 0.00 0.00 0.00 0.03 -0.02 0.00 37 6 -0.04 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 -0.09 0.08 0.00 0.00 0.00 0.01 0.01 -0.01 39 1 0.35 -0.31 0.49 0.00 0.00 0.00 -0.02 0.02 -0.04 40 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 43 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.06 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.12 0.10 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 46 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.16 -0.06 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.16 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 63 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 69 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 70 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.05 0.00 0.07 71 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.06 72 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 73 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.02 74 6 0.00 0.00 0.00 0.02 -0.07 0.03 -0.01 0.00 0.02 75 1 0.02 -0.01 -0.01 -0.12 0.24 -0.03 0.11 -0.04 -0.11 76 6 0.00 0.00 0.00 0.02 0.06 -0.04 -0.01 -0.01 0.00 77 1 0.00 0.01 0.00 0.00 -0.24 0.10 0.03 0.08 -0.02 78 1 0.00 0.00 0.00 -0.19 -0.08 0.09 0.05 0.04 -0.01 79 1 0.00 0.00 0.00 0.00 -0.19 0.16 0.00 0.03 -0.04 80 6 0.00 0.00 0.00 -0.08 0.11 -0.04 -0.02 0.02 -0.02 81 1 0.00 -0.01 0.00 0.20 -0.45 0.06 0.03 -0.12 0.03 82 1 0.01 0.00 0.00 0.40 -0.21 0.01 0.11 -0.04 0.03 83 1 0.00 -0.01 0.01 0.18 -0.30 0.36 0.07 -0.09 0.10 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 86 1 -0.06 0.01 0.03 -0.01 0.00 0.00 0.03 -0.02 0.00 87 1 -0.02 0.01 0.05 0.00 0.00 0.01 -0.01 -0.02 -0.03 88 1 -0.01 0.05 0.05 0.00 0.00 0.01 0.00 -0.02 -0.03 89 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.10 -0.05 90 1 -0.01 -0.02 0.01 0.02 0.06 -0.02 -0.12 -0.44 0.14 91 1 0.00 -0.01 0.01 0.00 0.05 -0.03 -0.02 -0.35 0.25 92 1 0.01 -0.01 0.01 -0.04 0.04 -0.02 0.32 -0.31 0.12 93 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.04 0.02 0.01 94 1 0.03 0.01 -0.03 -0.04 -0.01 0.04 0.28 0.11 -0.26 187 188 189 A A A Frequencies -- 1445.7736 1448.4967 1449.1930 Red. masses -- 1.2701 1.2568 1.3155 Frc consts -- 1.5641 1.5537 1.6278 IR Inten -- 8.3649 4.1175 5.3551 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.03 0.03 7 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 8 1 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 1 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.10 0.02 12 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.03 13 6 0.02 0.00 0.06 -0.02 0.00 -0.05 -0.04 -0.01 -0.12 14 1 0.01 -0.08 -0.25 -0.01 0.05 0.17 -0.01 0.15 0.43 15 1 -0.18 -0.05 -0.19 0.12 0.04 0.13 0.30 0.10 0.33 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.09 -0.24 0.03 -0.06 0.15 0.08 -0.16 0.40 19 6 0.02 -0.11 0.07 0.00 -0.01 0.01 0.01 -0.06 0.03 20 1 0.08 0.30 -0.36 0.01 0.03 -0.04 0.06 0.17 -0.20 21 1 0.02 0.47 -0.09 0.00 0.05 -0.01 0.01 0.26 -0.05 22 1 -0.29 0.35 -0.21 -0.03 0.04 -0.02 -0.16 0.20 -0.11 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 24 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 35 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 52 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 53 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 54 1 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 0.01 0.01 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 57 6 -0.01 0.00 -0.01 -0.08 -0.01 -0.07 0.04 0.01 0.03 58 1 0.03 0.00 0.01 0.38 -0.07 0.15 -0.16 0.03 -0.06 59 1 0.03 0.01 0.01 0.33 0.19 0.16 -0.14 -0.08 -0.07 60 1 0.01 0.00 0.03 0.18 0.00 0.42 -0.08 0.00 -0.18 61 6 0.00 -0.01 0.00 -0.02 -0.07 -0.04 0.00 0.01 0.01 62 1 0.01 0.03 0.00 0.13 0.32 0.01 -0.02 -0.07 0.00 63 1 0.02 0.02 0.02 0.14 0.18 0.16 -0.03 -0.04 -0.04 64 1 -0.01 0.03 0.02 -0.05 0.24 0.25 0.01 -0.05 -0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 78 1 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 79 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 82 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 83 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 87 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 88 1 0.00 -0.02 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 89 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 90 1 -0.01 -0.12 0.02 0.00 0.04 0.00 0.00 0.09 0.00 91 1 0.02 -0.07 0.06 -0.02 0.02 -0.02 -0.04 0.02 -0.03 92 1 0.06 -0.05 0.04 -0.02 0.01 -0.02 -0.03 0.01 -0.03 93 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.05 0.03 -0.05 -0.01 -0.01 0.01 -0.01 -0.02 0.02 190 191 192 A A A Frequencies -- 1451.8742 1453.0493 1456.9002 Red. masses -- 1.2980 1.2933 1.3885 Frc consts -- 1.6120 1.6088 1.7364 IR Inten -- 0.4133 9.1302 32.1907 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.02 2 7 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 11 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.06 0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 0.04 0.00 0.00 0.01 0.01 0.00 -0.02 15 1 0.02 0.02 0.03 0.01 0.00 0.01 -0.02 0.01 -0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.11 0.02 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.07 -0.01 0.00 18 1 0.01 -0.02 0.04 0.00 0.00 0.01 -0.01 0.00 -0.02 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.01 0.02 -0.02 0.00 0.00 0.00 -0.04 -0.03 0.01 21 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.01 22 1 -0.02 0.03 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.22 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.33 -0.06 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 27 1 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.06 0.05 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.10 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.01 0.05 34 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.06 35 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.12 0.78 -0.06 36 1 0.00 -0.02 0.04 -0.01 0.01 0.00 -0.17 0.17 -0.02 37 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 38 1 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.04 -0.02 0.01 39 1 -0.02 0.02 -0.04 0.00 0.00 0.00 0.02 -0.03 0.08 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 41 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 42 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.04 43 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 44 1 -0.04 0.02 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 45 1 -0.07 0.06 0.00 0.00 0.00 0.00 -0.07 0.06 0.00 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 1 0.06 -0.04 0.02 0.00 0.00 0.00 0.05 -0.02 0.01 48 1 0.07 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 49 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.06 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.06 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.28 -0.05 0.11 0.00 0.00 0.00 0.01 0.00 0.00 59 1 0.25 0.14 0.12 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.13 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.01 61 6 0.02 0.11 0.05 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.16 -0.45 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 63 1 -0.20 -0.25 -0.23 0.00 0.00 0.00 0.00 0.01 0.01 64 1 0.08 -0.34 -0.34 0.00 0.00 0.00 0.00 0.01 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 71 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.03 0.02 -0.03 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.09 0.02 0.13 0.01 0.00 -0.01 76 6 0.00 0.00 0.00 -0.07 -0.09 0.07 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.18 0.49 -0.06 0.00 -0.01 0.00 78 1 0.00 0.00 0.00 0.35 0.18 -0.22 -0.01 0.00 0.00 79 1 0.00 0.00 0.00 0.17 0.21 -0.42 0.00 0.00 0.01 80 6 0.00 0.00 0.00 -0.05 0.03 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.17 -0.21 -0.07 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.18 -0.11 0.02 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.18 -0.07 0.19 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 89 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.03 0.06 -0.03 0.00 -0.02 0.00 91 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.01 -0.01 0.01 92 1 0.00 0.00 0.00 -0.05 0.03 -0.04 0.01 0.00 0.00 93 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.05 -0.01 0.05 0.02 0.01 -0.02 193 194 195 A A A Frequencies -- 1458.9681 1482.0078 1483.8266 Red. masses -- 1.4664 2.0563 2.2260 Frc consts -- 1.8390 2.6609 2.8876 IR Inten -- 28.9821 16.8510 2.1050 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 7 -0.03 -0.05 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 4 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.04 6 6 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 0.12 -0.09 7 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 8 1 0.00 0.00 0.00 -0.02 0.00 -0.06 -0.08 -0.03 -0.20 9 6 0.00 0.00 0.00 0.01 0.02 0.03 0.06 0.06 0.14 10 6 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 0.07 -0.08 11 1 0.00 0.01 0.00 -0.01 -0.08 -0.01 -0.04 -0.37 -0.04 12 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.12 0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.04 14 1 0.00 0.00 0.01 0.06 0.06 -0.02 0.25 0.25 -0.15 15 1 0.01 0.00 0.00 -0.04 0.06 -0.01 -0.21 0.30 -0.05 16 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 17 6 0.00 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 -0.02 0.03 0.05 -0.06 0.10 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.06 20 1 0.00 0.00 -0.01 0.07 0.04 0.02 0.30 0.16 0.11 21 1 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.06 -0.11 0.00 22 1 -0.01 0.01 -0.01 -0.02 0.06 0.08 -0.06 0.22 0.33 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.06 0.01 24 1 0.01 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.14 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.09 -0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 28 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 31 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 34 1 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 35 1 0.00 -0.07 -0.01 0.01 0.01 -0.02 0.01 0.07 0.01 36 1 0.00 -0.12 0.19 -0.02 -0.01 0.03 -0.01 0.01 -0.01 37 6 0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.10 -0.10 -0.01 0.01 -0.01 0.00 0.00 0.00 39 1 -0.08 0.08 -0.17 0.00 0.00 -0.01 0.00 0.00 0.01 40 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.05 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.06 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 43 6 0.08 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.25 0.10 -0.03 -0.04 -0.01 0.00 0.01 0.00 0.00 45 1 -0.35 0.31 -0.03 -0.04 0.03 0.01 0.00 0.00 0.00 46 6 -0.08 0.06 -0.03 -0.04 0.04 -0.02 0.01 -0.01 0.01 47 1 0.34 -0.11 0.04 0.11 -0.04 0.03 -0.03 0.01 -0.01 48 1 0.56 -0.21 0.08 0.01 0.01 -0.01 0.00 0.00 0.00 49 6 0.00 -0.04 -0.04 0.08 -0.06 0.06 -0.02 0.01 -0.02 50 6 0.02 0.01 0.02 -0.05 -0.04 -0.06 0.01 0.01 0.02 51 1 -0.02 0.05 -0.02 0.22 -0.19 0.13 -0.06 0.05 -0.03 52 6 0.00 -0.02 -0.01 -0.02 0.14 0.03 0.01 -0.04 -0.01 53 6 -0.01 0.00 -0.01 0.07 -0.04 0.05 -0.02 0.01 -0.01 54 1 0.05 0.07 0.07 -0.02 -0.17 -0.09 0.00 0.04 0.02 55 6 0.00 0.04 0.02 -0.11 -0.01 -0.10 0.03 0.00 0.03 56 6 0.01 0.00 0.01 0.05 0.03 0.05 -0.01 -0.01 -0.01 57 6 0.01 0.01 0.01 0.01 -0.06 -0.02 0.00 0.02 0.00 58 1 -0.06 -0.01 0.01 0.19 0.07 -0.09 -0.05 -0.02 0.02 59 1 -0.02 -0.02 -0.04 -0.20 0.03 0.16 0.06 -0.01 -0.04 60 1 -0.01 -0.05 -0.05 -0.08 0.42 0.04 0.02 -0.12 -0.01 61 6 0.00 -0.03 -0.01 0.05 -0.02 0.03 -0.01 0.00 -0.01 62 1 0.02 0.07 0.00 -0.42 0.07 0.02 0.09 0.02 -0.01 63 1 0.03 0.03 0.03 0.11 0.12 0.17 -0.02 -0.01 0.00 64 1 -0.02 0.05 0.05 -0.13 0.15 -0.35 0.03 -0.02 0.10 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.02 87 1 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.02 0.00 88 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.03 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 91 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 93 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 196 197 198 A A A Frequencies -- 1501.9853 1508.4178 1512.4517 Red. masses -- 1.0534 1.1056 1.1844 Frc consts -- 1.4002 1.4821 1.5963 IR Inten -- 7.1901 6.9296 14.0855 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 6 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 12 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 13 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.26 0.44 0.16 -0.02 -0.03 0.01 0.05 0.05 -0.06 15 1 -0.16 -0.31 -0.28 0.02 -0.02 0.01 -0.05 0.09 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.67 -0.15 -0.15 -0.02 0.01 -0.01 -0.01 -0.02 0.05 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.00 21 1 0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 0.02 -0.01 22 1 0.01 -0.03 -0.04 0.00 0.00 0.00 0.01 -0.03 -0.03 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 24 1 0.00 0.03 0.00 -0.01 -0.01 0.00 -0.04 0.04 0.00 25 1 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.04 -0.04 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 28 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.03 34 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 35 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 36 1 0.00 0.00 0.00 0.02 0.00 -0.02 -0.04 0.00 0.03 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.02 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.08 0.00 -0.06 42 1 0.00 0.00 0.00 0.01 -0.03 0.00 -0.02 0.09 -0.01 43 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 44 1 0.00 0.00 0.00 0.04 0.04 -0.01 -0.10 -0.11 0.03 45 1 0.00 0.00 0.00 0.02 -0.01 -0.05 -0.02 0.01 0.14 46 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.04 0.01 47 1 0.00 0.00 0.00 -0.11 -0.01 0.09 0.21 0.10 -0.35 48 1 0.00 0.00 0.00 -0.06 -0.12 -0.03 0.15 0.40 0.10 49 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.03 0.03 0.04 50 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.01 51 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.03 -0.01 -0.03 52 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.01 -0.01 53 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 54 1 0.00 0.00 0.00 0.01 0.03 0.03 -0.04 -0.05 -0.05 55 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.02 -0.01 56 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.04 -0.01 -0.03 57 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 58 1 -0.01 0.00 0.00 -0.11 -0.05 0.03 0.11 0.05 -0.03 59 1 0.01 0.00 0.00 0.13 0.02 -0.03 -0.13 -0.02 0.03 60 1 0.00 -0.01 0.00 0.04 -0.19 -0.01 -0.04 0.19 0.00 61 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 0.03 -0.03 62 1 -0.02 0.01 0.00 -0.47 0.33 0.00 0.08 0.23 0.00 63 1 0.00 0.00 0.02 -0.25 -0.05 0.58 -0.30 -0.20 0.21 64 1 0.00 0.00 -0.01 0.10 -0.30 -0.17 0.20 -0.30 0.25 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.02 0.00 0.01 87 1 0.01 0.01 0.00 -0.02 -0.01 0.01 0.03 0.02 -0.01 88 1 0.01 -0.01 0.01 -0.02 0.01 -0.03 0.03 -0.02 0.02 89 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.06 0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 91 1 -0.07 -0.02 -0.02 0.00 -0.01 0.00 0.03 0.01 0.00 92 1 0.00 -0.04 -0.05 0.00 0.00 -0.01 0.00 0.02 0.02 93 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 1513.1785 1514.6761 1515.1851 Red. masses -- 1.0541 1.0435 1.0845 Frc consts -- 1.4220 1.4105 1.4670 IR Inten -- 2.1525 1.1383 11.7262 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 14 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.12 -0.11 0.17 15 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.12 -0.25 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 -0.17 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.07 -0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.06 0.03 22 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.08 0.12 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.03 -0.09 48 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.10 0.03 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 75 1 0.00 -0.07 0.05 0.01 -0.07 0.03 0.00 0.00 0.00 76 6 -0.03 0.01 0.01 -0.01 -0.02 -0.03 0.00 0.00 0.00 77 1 0.35 0.10 0.19 0.25 -0.22 0.24 0.01 -0.01 0.01 78 1 -0.22 -0.17 0.04 0.01 0.23 0.46 0.00 0.01 0.02 79 1 0.34 -0.23 -0.22 -0.04 0.26 -0.19 -0.01 0.01 -0.01 80 6 0.03 0.01 -0.02 0.01 0.01 0.03 0.00 0.00 0.00 81 1 -0.33 0.01 0.37 0.04 0.27 -0.19 0.00 0.01 -0.01 82 1 0.27 -0.06 0.14 -0.04 -0.26 -0.40 0.00 -0.01 -0.02 83 1 -0.35 -0.16 -0.16 -0.11 -0.29 0.12 -0.01 -0.01 0.01 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 86 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.22 0.27 -0.26 87 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.30 -0.04 0.31 88 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.36 0.15 -0.44 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 90 1 -0.02 0.00 0.02 -0.02 -0.02 0.02 -0.02 0.08 0.02 91 1 -0.01 0.01 -0.01 0.01 0.02 -0.01 -0.11 -0.04 -0.01 92 1 0.01 0.00 0.02 0.01 0.01 0.04 0.00 -0.06 -0.07 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.04 94 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 202 203 204 A A A Frequencies -- 1516.4851 1517.6329 1518.9614 Red. masses -- 1.1199 1.1432 1.0540 Frc consts -- 1.5174 1.5513 1.4328 IR Inten -- 10.3959 15.3768 16.9318 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 4 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.01 0.01 -0.04 0.03 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.03 0.02 -0.02 0.05 -0.01 0.00 -0.01 9 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 10 6 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 11 1 0.00 -0.02 0.01 0.01 -0.03 0.02 0.00 0.00 0.00 12 6 -0.01 0.01 -0.02 -0.02 0.03 -0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 14 1 0.06 0.06 -0.07 0.15 0.15 -0.17 -0.01 -0.02 -0.01 15 1 -0.06 0.11 -0.02 -0.14 0.28 -0.03 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.06 -0.02 -0.06 0.18 -0.02 0.01 0.00 19 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.04 0.01 0.02 20 1 -0.03 -0.03 0.01 -0.04 -0.09 0.10 0.23 -0.03 0.36 21 1 0.03 0.02 -0.02 0.18 0.04 -0.10 0.54 -0.09 -0.26 22 1 0.01 -0.03 -0.05 -0.01 -0.09 -0.21 -0.14 0.04 -0.36 23 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 24 1 -0.03 0.04 0.00 -0.01 0.09 0.01 0.00 0.00 0.00 25 1 -0.01 0.03 -0.03 -0.02 0.07 -0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 -0.01 0.00 -0.03 -0.05 0.00 0.01 0.02 0.00 28 1 -0.01 0.00 -0.01 -0.04 0.00 -0.04 0.03 0.00 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 0.03 0.02 -0.04 -0.01 -0.01 0.01 31 1 0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 0.01 0.00 32 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 33 1 0.02 -0.01 0.03 0.05 -0.03 0.08 0.00 0.00 -0.01 34 1 0.00 0.03 0.02 0.00 0.08 0.05 0.00 -0.01 -0.01 35 1 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 36 1 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.01 -0.01 0.00 39 1 -0.02 0.02 0.00 0.03 -0.02 -0.04 -0.01 0.00 0.01 40 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.07 0.00 0.06 -0.05 0.00 -0.04 0.01 0.00 0.01 42 1 0.02 -0.09 0.01 -0.01 0.06 -0.01 0.00 -0.02 0.00 43 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.07 0.09 -0.03 -0.02 -0.03 0.01 0.00 0.00 0.00 45 1 -0.01 0.01 -0.12 0.01 -0.01 0.04 0.00 0.00 0.00 46 6 0.00 0.05 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 47 1 -0.07 -0.21 0.44 0.00 0.05 -0.09 0.00 0.00 -0.01 48 1 -0.14 -0.44 -0.11 0.02 0.09 0.02 0.00 0.01 0.00 49 6 0.02 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 52 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 56 6 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 57 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 1 0.16 0.07 -0.05 -0.09 -0.04 0.03 0.00 0.00 0.00 59 1 -0.17 -0.03 0.02 0.09 0.02 0.00 0.00 0.00 0.01 60 1 -0.05 0.25 0.02 0.03 -0.13 -0.01 0.00 0.00 0.00 61 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 62 1 0.21 0.10 0.00 -0.11 -0.07 0.00 0.00 0.00 0.00 63 1 -0.18 -0.16 -0.01 0.12 0.11 -0.01 0.00 0.00 0.00 64 1 0.14 -0.16 0.26 -0.09 0.11 -0.15 0.00 0.00 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.02 71 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 78 1 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 79 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.03 82 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.03 -0.02 -0.01 83 1 0.01 0.01 0.00 0.03 0.03 0.00 -0.04 -0.04 -0.01 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 86 1 0.04 0.14 -0.09 0.06 0.30 -0.17 0.01 0.00 0.00 87 1 -0.04 0.03 0.12 -0.02 0.09 0.24 -0.01 0.00 0.01 88 1 -0.08 0.01 -0.13 -0.12 -0.02 -0.25 -0.01 0.01 -0.01 89 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 0.02 90 1 -0.01 -0.04 0.01 -0.11 -0.14 0.12 0.21 0.09 -0.23 91 1 0.03 0.03 -0.01 0.09 0.16 -0.08 0.02 -0.17 0.14 92 1 0.01 0.02 0.05 0.09 0.09 0.27 -0.14 -0.05 -0.30 93 1 0.02 0.00 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 94 1 0.00 0.01 0.00 -0.04 0.02 0.02 0.05 -0.01 -0.04 205 206 207 A A A Frequencies -- 1519.2778 1520.4478 1522.9877 Red. masses -- 1.0983 1.0467 1.0853 Frc consts -- 1.4936 1.4256 1.4832 IR Inten -- 13.6389 7.1059 0.7895 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 0.08 -0.12 0.00 0.00 0.00 -0.03 -0.03 0.04 15 1 -0.09 0.18 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 -0.02 -0.03 0.11 0.00 0.00 0.00 0.01 0.01 -0.04 19 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.20 -0.03 -0.21 0.00 0.00 0.00 0.03 0.02 0.01 21 1 -0.30 0.09 0.14 0.00 0.00 0.00 0.01 -0.02 0.00 22 1 0.10 -0.09 0.15 0.00 0.00 0.00 -0.01 0.03 0.02 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.06 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 25 1 -0.01 0.04 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 28 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 30 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.07 0.06 -0.09 31 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.10 -0.06 0.00 32 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 33 1 0.03 -0.01 0.04 0.00 0.00 0.00 0.06 -0.03 0.11 34 1 0.00 0.05 0.03 0.00 0.00 0.00 0.00 0.11 0.07 35 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 38 1 0.01 0.01 0.00 0.00 0.00 0.00 0.17 0.13 -0.01 39 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.15 -0.11 -0.15 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.03 41 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.45 -0.01 -0.34 42 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.13 0.53 -0.06 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.10 -0.18 0.06 45 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.22 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 47 1 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.09 -0.06 0.17 48 1 0.00 0.01 0.00 0.00 -0.02 0.00 -0.09 -0.18 -0.05 49 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.02 0.01 -0.05 0.00 0.00 0.00 58 1 -0.03 -0.02 0.01 -0.10 -0.47 0.47 0.00 0.00 0.00 59 1 0.03 0.01 0.00 -0.20 0.32 0.52 0.00 0.00 0.00 60 1 0.01 -0.04 -0.01 -0.13 -0.05 -0.33 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 -0.03 0.00 0.03 0.00 0.00 0.01 0.00 0.00 63 1 0.05 0.04 -0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.01 64 1 -0.03 0.04 -0.05 0.02 -0.01 0.04 0.00 0.00 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 78 1 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 79 1 -0.03 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.05 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 82 1 0.04 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 83 1 -0.06 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.15 -0.07 0.00 -0.01 0.00 0.01 -0.05 0.02 87 1 0.02 0.06 0.11 0.00 0.00 0.00 -0.03 -0.03 -0.03 88 1 -0.04 -0.02 -0.10 0.00 0.00 0.00 0.00 0.02 0.02 89 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.32 0.08 -0.35 -0.01 0.00 0.01 0.02 0.01 -0.02 91 1 0.10 -0.22 0.22 0.00 0.00 0.00 0.00 -0.01 0.01 92 1 -0.21 -0.03 -0.40 0.00 0.00 0.01 -0.01 0.00 -0.03 93 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 94 1 0.08 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 208 209 210 A A A Frequencies -- 1524.2934 1527.6253 1530.8755 Red. masses -- 1.0564 1.0828 1.0648 Frc consts -- 1.4461 1.4888 1.4702 IR Inten -- 6.4809 11.6519 6.7213 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.00 0.00 0.00 -0.03 -0.04 0.04 -0.06 -0.07 0.04 15 1 0.00 0.00 0.00 0.03 -0.06 0.01 0.06 -0.09 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 -0.05 -0.02 0.03 -0.06 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.05 0.04 0.01 0.08 0.06 0.02 21 1 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 -0.07 0.01 22 1 0.00 0.00 0.00 -0.02 0.05 0.04 -0.03 0.07 0.07 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.00 0.00 0.00 -0.05 -0.05 0.00 0.04 -0.03 0.00 25 1 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 -0.03 0.04 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.02 -0.03 0.01 0.01 0.03 0.00 28 1 0.00 0.00 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 29 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.14 0.12 -0.22 0.03 0.02 -0.04 31 1 0.00 0.00 0.00 0.23 -0.15 -0.02 0.04 -0.03 0.00 32 6 0.00 0.00 0.00 -0.02 -0.03 -0.06 0.00 0.00 -0.01 33 1 0.00 0.00 0.01 0.25 -0.16 0.48 0.05 -0.03 0.10 34 1 0.00 0.01 0.00 0.00 0.49 0.30 0.00 0.10 0.06 35 1 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.01 0.00 36 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.01 -0.01 37 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.01 40 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 -0.01 0.00 -0.01 0.13 0.01 0.10 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.03 -0.17 0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.06 0.10 -0.03 -0.01 -0.01 0.00 45 1 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 0.01 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.03 0.01 -0.04 -0.01 0.01 0.00 48 1 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 64 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 71 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.38 -0.03 0.25 0.00 0.00 0.00 0.01 0.00 0.00 78 1 -0.24 -0.10 0.21 0.00 0.00 0.00 0.00 0.00 0.01 79 1 0.28 -0.14 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 80 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.26 -0.13 -0.21 0.00 0.00 0.00 0.01 0.00 -0.01 82 1 -0.25 0.23 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 83 1 0.36 0.34 0.03 0.00 0.00 0.00 0.01 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.01 86 1 0.00 0.00 0.00 0.03 -0.12 0.03 -0.18 0.42 -0.07 87 1 -0.01 0.00 0.00 -0.10 -0.09 -0.07 0.48 0.37 0.20 88 1 -0.01 0.00 0.00 -0.04 0.07 0.02 0.25 -0.32 0.01 89 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 90 1 0.06 0.01 -0.07 0.00 0.01 0.00 -0.08 0.12 0.09 91 1 0.02 -0.04 0.04 -0.01 -0.01 0.00 -0.21 -0.06 -0.05 92 1 -0.04 0.00 -0.07 0.00 -0.01 -0.01 0.04 -0.11 -0.08 93 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.06 0.04 0.01 94 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 211 212 213 A A A Frequencies -- 1535.1949 1535.5500 1536.7628 Red. masses -- 1.2414 1.2317 1.0514 Frc consts -- 1.7238 1.7112 1.4629 IR Inten -- 56.7336 3.9771 13.1417 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.02 0.01 -0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 9 6 0.01 0.00 0.02 0.01 0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.06 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 12 6 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.02 -0.01 -0.09 0.03 0.00 -0.10 0.00 0.00 0.00 15 1 -0.04 0.09 0.00 -0.05 0.10 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.01 0.02 -0.07 0.01 0.04 0.00 0.00 0.00 19 6 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 20 1 -0.12 -0.09 -0.02 -0.18 -0.13 -0.03 -0.01 -0.01 0.00 21 1 0.00 0.10 -0.02 0.01 0.16 -0.03 0.00 0.01 0.00 22 1 0.04 -0.10 -0.10 0.05 -0.16 -0.15 0.00 -0.01 -0.01 23 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.08 0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 25 1 -0.02 0.04 -0.09 0.01 0.00 0.03 0.00 0.00 -0.01 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 0.06 0.00 0.03 0.06 0.00 0.00 0.00 0.00 28 1 0.05 -0.01 0.04 0.04 0.00 0.04 0.00 0.00 0.00 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 -0.03 0.05 -0.02 -0.01 0.02 0.00 0.00 0.00 31 1 -0.05 0.03 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 32 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.02 -0.01 0.04 0.02 -0.01 0.03 0.00 0.00 0.00 34 1 0.00 0.04 0.02 0.00 0.03 0.02 0.00 0.00 0.00 35 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 37 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.06 -0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 39 1 -0.05 0.03 0.06 -0.01 0.01 0.02 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 42 1 0.01 -0.01 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 43 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.06 -0.07 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 -0.02 0.01 0.09 0.01 -0.01 0.01 0.00 0.00 0.00 46 6 -0.02 0.02 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 47 1 0.04 -0.05 0.08 -0.05 0.04 -0.04 0.00 0.00 0.00 48 1 -0.02 -0.05 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 49 6 0.05 -0.01 0.04 -0.05 0.01 -0.04 0.00 0.00 0.00 50 6 -0.02 -0.02 -0.03 0.03 0.02 0.03 0.00 0.00 0.00 51 1 0.05 -0.07 0.03 -0.07 0.07 -0.04 0.00 0.00 0.00 52 6 -0.02 0.06 0.00 0.02 -0.06 -0.01 0.00 0.00 0.00 53 6 0.03 0.00 0.03 -0.03 0.01 -0.03 0.00 0.00 0.00 54 1 -0.04 -0.09 -0.08 0.03 0.08 0.06 0.00 0.00 0.00 55 6 -0.02 -0.04 -0.03 0.03 0.03 0.04 0.00 0.00 0.00 56 6 -0.02 0.02 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 57 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 58 1 -0.28 -0.05 -0.01 0.28 0.05 0.02 0.00 0.00 0.00 59 1 0.30 0.02 -0.05 -0.31 -0.02 0.05 0.00 0.00 0.00 60 1 0.09 -0.37 -0.01 -0.09 0.37 0.01 0.00 0.00 0.00 61 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 62 1 0.10 0.02 0.01 -0.13 -0.03 -0.01 0.00 0.00 0.00 63 1 -0.04 -0.04 -0.04 0.07 0.08 0.05 0.00 0.00 0.00 64 1 0.04 -0.02 0.10 -0.06 0.04 -0.13 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 75 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.09 0.04 0.04 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 77 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.26 0.11 78 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.16 0.31 0.36 79 1 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.21 0.37 -0.08 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 81 1 0.01 0.01 -0.02 0.01 0.01 -0.02 -0.11 -0.27 0.28 82 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.14 0.21 0.41 83 1 0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 0.23 -0.16 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 86 1 0.02 -0.08 0.02 0.03 -0.07 0.02 0.00 -0.01 0.00 87 1 -0.07 -0.06 -0.04 -0.07 -0.06 -0.04 0.00 0.00 0.00 88 1 -0.03 0.05 0.01 -0.03 0.05 0.01 0.00 0.00 0.00 89 6 0.03 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 90 1 -0.15 0.24 0.18 -0.14 0.23 0.16 -0.02 0.02 0.02 91 1 -0.44 -0.13 -0.09 -0.41 -0.13 -0.08 -0.03 0.00 -0.02 92 1 0.08 -0.24 -0.16 0.07 -0.22 -0.15 0.01 -0.02 0.00 93 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 94 1 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.00 0.01 214 215 216 A A A Frequencies -- 1538.8587 1540.5889 1541.1280 Red. masses -- 1.3225 1.1031 1.0967 Frc consts -- 1.8453 1.5425 1.5346 IR Inten -- 34.3501 11.4980 7.6804 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.05 0.00 -0.01 0.01 0.00 0.00 -0.01 7 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.05 -0.03 0.14 0.00 0.01 -0.01 -0.01 0.01 -0.02 9 6 -0.02 -0.05 -0.04 0.00 0.01 -0.01 0.00 0.01 0.00 10 6 0.01 -0.04 0.04 0.00 -0.01 0.00 0.00 0.01 -0.01 11 1 0.02 0.13 0.02 0.00 0.05 -0.01 0.00 -0.02 0.00 12 6 -0.01 0.07 -0.03 0.00 0.01 0.01 0.00 -0.01 0.01 13 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.06 0.05 -0.12 0.05 0.05 -0.07 -0.02 -0.01 0.05 15 1 -0.08 0.14 -0.03 -0.05 0.10 -0.01 0.03 -0.05 0.01 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.07 0.00 -0.02 0.08 0.02 0.00 -0.03 19 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.39 0.31 0.07 0.03 0.02 0.01 -0.04 -0.04 -0.01 21 1 -0.02 -0.39 0.09 0.00 -0.02 0.00 0.00 0.05 -0.01 22 1 -0.12 0.36 0.35 -0.01 0.02 0.02 0.01 -0.04 -0.04 23 6 0.00 -0.03 0.01 -0.05 0.00 -0.05 0.00 0.01 0.00 24 1 -0.06 0.09 0.00 0.64 0.04 0.04 -0.01 -0.03 0.00 25 1 -0.02 0.06 -0.06 0.12 -0.10 0.67 0.00 -0.01 -0.02 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 27 1 0.01 0.02 0.00 0.03 0.07 0.00 0.05 0.10 0.00 28 1 0.03 0.00 0.01 0.05 0.00 0.05 0.10 -0.01 0.06 29 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 30 1 -0.06 -0.05 0.08 0.03 0.03 -0.04 -0.11 -0.10 0.15 31 1 -0.09 0.06 0.00 0.04 -0.02 0.00 -0.17 0.11 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 33 1 0.00 0.00 -0.01 0.02 -0.01 0.05 0.10 -0.06 0.19 34 1 0.00 0.00 0.00 0.00 0.04 0.03 0.01 0.20 0.11 35 1 0.00 -0.02 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 36 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 37 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 38 1 -0.06 -0.05 0.00 -0.02 -0.02 0.00 -0.27 -0.22 0.02 39 1 -0.05 0.04 0.05 -0.01 0.01 0.04 -0.22 0.16 0.27 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 0.02 42 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.05 -0.01 43 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.04 44 1 -0.05 -0.07 0.02 -0.02 -0.02 0.01 -0.27 -0.34 0.10 45 1 -0.01 0.00 0.09 0.00 0.00 0.03 -0.04 0.02 0.45 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 47 1 -0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.06 -0.01 0.07 48 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.03 -0.08 -0.02 49 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 50 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 51 1 -0.03 0.02 -0.02 0.04 -0.02 0.03 -0.01 0.01 -0.01 52 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 53 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 54 1 -0.01 0.00 -0.01 0.02 0.01 0.02 0.00 0.01 0.01 55 6 0.02 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 56 6 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.04 0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 59 1 -0.05 0.00 0.01 0.03 0.01 0.00 -0.03 0.00 0.00 60 1 -0.01 0.06 0.00 0.00 -0.04 -0.01 -0.01 0.04 0.00 61 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 -0.07 -0.02 0.00 0.06 0.03 0.00 -0.02 -0.01 0.00 63 1 0.04 0.05 0.03 -0.06 -0.07 -0.01 0.01 0.02 0.01 64 1 -0.03 0.03 -0.08 0.04 -0.05 0.07 -0.01 0.01 -0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.03 -0.08 0.02 0.03 -0.04 0.00 0.00 0.01 0.00 87 1 -0.07 -0.07 -0.05 -0.07 -0.04 -0.01 0.01 0.01 0.01 88 1 -0.03 0.05 0.01 -0.04 0.04 -0.01 0.01 -0.01 0.00 89 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 90 1 -0.06 0.09 0.07 -0.01 0.01 0.02 0.05 -0.10 -0.05 91 1 -0.18 -0.06 -0.03 -0.04 -0.01 -0.01 0.17 0.06 0.03 92 1 0.03 -0.10 -0.06 0.01 -0.02 -0.01 -0.02 0.09 0.08 93 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 217 218 219 A A A Frequencies -- 1548.9998 1553.4593 1561.4537 Red. masses -- 1.1152 1.9828 2.3141 Frc consts -- 1.5766 2.8192 3.3242 IR Inten -- 31.1034 153.6272 370.6658 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.05 0.03 4 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 5 6 0.00 -0.01 0.01 -0.02 0.06 -0.04 -0.03 0.14 -0.09 6 6 0.00 0.01 0.00 0.00 -0.07 0.00 -0.01 -0.12 -0.02 7 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.02 0.00 0.06 8 1 0.01 -0.02 0.02 -0.04 0.09 -0.11 -0.08 0.15 -0.21 9 6 0.00 -0.01 0.01 -0.01 0.04 -0.04 -0.02 0.07 -0.06 10 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 -0.05 -0.01 11 1 0.00 -0.03 0.01 0.00 0.16 -0.03 -0.01 0.25 -0.05 12 6 0.00 0.00 -0.01 0.02 0.00 0.05 0.04 -0.02 0.09 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.02 -0.02 0.02 0.12 0.13 -0.16 0.15 0.16 -0.17 15 1 0.02 -0.03 0.00 -0.11 0.22 -0.03 -0.12 0.27 -0.02 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.01 0.01 -0.04 0.02 -0.06 0.22 0.04 -0.08 0.31 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 20 1 -0.01 -0.01 0.00 0.04 0.03 0.00 0.03 0.02 -0.01 21 1 0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.02 0.02 22 1 0.00 -0.01 0.00 -0.02 0.04 0.03 -0.02 0.02 0.01 23 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.02 -0.01 24 1 0.02 0.04 0.00 -0.25 -0.11 -0.03 -0.08 -0.17 -0.03 25 1 0.00 0.01 0.03 -0.04 -0.02 -0.27 0.00 -0.09 -0.08 26 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 -0.07 -0.13 0.01 -0.01 -0.01 0.00 0.04 0.11 0.00 28 1 -0.12 0.01 -0.08 -0.02 0.00 0.00 0.07 0.00 0.09 29 6 -0.04 0.00 0.03 -0.01 0.00 0.01 -0.02 0.00 0.01 30 1 0.21 0.18 -0.30 0.06 0.05 -0.09 0.12 0.10 -0.18 31 1 0.32 -0.21 -0.01 0.10 -0.06 0.00 0.19 -0.12 0.00 32 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 33 1 -0.10 0.06 -0.17 -0.01 0.01 -0.02 -0.02 0.01 -0.02 34 1 -0.01 -0.18 -0.11 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 35 1 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.02 0.02 36 1 0.01 0.01 -0.02 0.01 0.00 -0.02 -0.01 -0.01 0.02 37 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 38 1 0.11 0.09 0.00 0.00 0.00 0.00 -0.13 -0.11 0.01 39 1 0.08 -0.06 -0.10 0.00 0.00 0.01 -0.09 0.06 0.15 40 6 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 41 1 0.24 0.01 0.17 0.05 0.00 0.03 -0.06 0.00 -0.04 42 1 0.07 -0.28 0.02 0.01 -0.05 0.00 -0.01 0.06 -0.01 43 6 0.02 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.01 44 1 -0.24 -0.29 0.09 -0.08 -0.10 0.03 0.03 0.03 -0.01 45 1 -0.04 0.02 0.39 0.01 -0.01 0.13 -0.01 0.01 -0.05 46 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.02 0.00 -0.01 47 1 -0.03 -0.02 0.07 -0.14 0.13 -0.12 0.09 -0.09 0.09 48 1 -0.03 -0.07 -0.02 -0.02 0.06 0.02 0.02 -0.04 -0.01 49 6 0.00 0.01 0.00 -0.04 -0.09 -0.06 0.03 0.06 0.04 50 6 0.01 0.00 0.00 -0.03 0.04 -0.01 0.03 -0.03 0.01 51 1 -0.03 0.01 -0.02 0.19 -0.07 0.15 -0.14 0.05 -0.11 52 6 -0.01 0.00 -0.01 0.07 0.01 0.06 -0.05 -0.01 -0.05 53 6 0.00 0.01 0.00 -0.01 -0.05 -0.03 0.01 0.04 0.03 54 1 -0.02 -0.01 -0.02 0.15 0.13 0.19 -0.11 -0.10 -0.13 55 6 0.01 -0.01 0.01 -0.08 0.07 -0.04 0.05 -0.05 0.03 56 6 -0.01 0.00 -0.01 0.11 0.02 0.09 -0.09 -0.01 -0.08 57 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 0.01 58 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 59 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 60 1 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 -0.04 -0.01 0.00 0.24 0.03 0.01 -0.16 -0.01 -0.01 63 1 0.03 0.04 0.03 -0.16 -0.23 -0.16 0.09 0.14 0.11 64 1 -0.02 0.02 -0.04 0.11 -0.10 0.23 -0.06 0.04 -0.14 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 0.00 0.03 -0.02 -0.01 0.01 0.03 -0.02 87 1 0.00 0.00 -0.01 -0.08 -0.04 0.01 -0.04 0.00 0.05 88 1 0.01 0.00 0.01 -0.06 0.05 -0.03 -0.04 0.03 -0.04 89 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 90 1 -0.01 0.03 0.01 -0.03 0.05 0.03 -0.01 0.02 0.01 91 1 -0.04 -0.01 -0.01 -0.09 -0.03 -0.02 -0.03 -0.01 -0.01 92 1 0.00 -0.02 -0.03 0.01 -0.05 -0.04 0.00 -0.02 -0.01 93 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 94 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 220 221 222 A A A Frequencies -- 1566.3072 1588.9268 1659.8197 Red. masses -- 1.1575 1.0882 7.1687 Frc consts -- 1.6732 1.6187 11.6363 IR Inten -- 28.1443 29.3636 3.7388 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.02 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.02 0.00 -0.02 0.01 0.13 0.18 0.30 6 6 0.00 0.03 0.01 0.00 0.01 0.01 -0.09 -0.11 -0.22 7 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.11 -0.03 0.28 8 1 0.02 -0.04 0.06 0.01 -0.02 0.03 -0.10 0.26 -0.29 9 6 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.11 -0.19 -0.27 10 6 0.00 0.01 0.00 0.00 0.01 0.00 0.05 0.21 0.10 11 1 0.00 -0.06 0.01 0.00 -0.02 0.01 0.05 -0.28 0.16 12 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.11 -0.10 -0.24 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.04 14 1 -0.03 -0.03 0.04 -0.01 -0.01 0.01 -0.02 -0.04 -0.03 15 1 0.03 -0.05 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 16 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.07 0.00 0.00 -0.02 0.00 0.01 0.06 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.15 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.08 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.14 0.06 23 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.03 24 1 -0.02 0.06 0.00 -0.06 0.02 0.00 0.09 0.14 0.04 25 1 -0.01 0.04 -0.02 -0.02 0.03 -0.06 0.01 0.08 0.07 26 6 0.00 0.00 0.00 -0.05 -0.04 -0.03 0.00 0.00 0.00 27 1 -0.03 -0.01 0.01 0.29 0.61 -0.01 0.01 0.01 0.00 28 1 -0.01 0.00 0.00 0.49 -0.05 0.42 0.03 0.00 -0.01 29 6 -0.04 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.20 0.17 -0.29 0.07 0.06 -0.11 0.00 0.00 0.00 31 1 0.30 -0.20 -0.02 0.11 -0.08 -0.01 0.00 0.00 0.00 32 6 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 33 1 -0.06 0.04 -0.11 -0.02 0.02 -0.04 0.00 0.00 -0.01 34 1 0.00 -0.12 -0.07 0.00 -0.04 -0.02 0.00 -0.01 -0.01 35 1 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 36 1 0.02 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 37 6 0.05 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 38 1 -0.36 -0.31 0.04 0.10 0.07 -0.01 0.00 0.00 0.00 39 1 -0.30 0.21 0.38 0.12 -0.09 -0.05 0.00 0.00 0.00 40 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.16 -0.01 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 42 1 -0.04 0.20 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 43 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.09 0.09 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.02 -0.01 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 52 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 0.01 0.02 0.00 0.00 0.01 0.01 0.01 0.01 55 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 63 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 90 1 0.00 -0.01 0.00 0.00 -0.08 0.00 -0.01 0.00 0.01 91 1 0.01 0.00 0.01 0.07 0.02 0.01 -0.01 0.00 0.00 92 1 0.00 0.01 0.01 0.01 0.03 0.06 0.00 0.00 0.00 93 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 1666.9579 1701.6792 1706.0457 Red. masses -- 7.5657 6.1060 5.9989 Frc consts -- 12.3864 10.4174 10.2873 IR Inten -- 1.5053 14.3053 24.3276 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 8 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.13 -0.04 6 6 0.00 0.00 0.00 0.01 -0.05 0.03 0.04 -0.24 0.14 7 6 0.00 0.00 0.00 -0.02 0.05 -0.05 -0.08 0.20 -0.23 8 1 0.00 0.00 0.00 0.04 -0.03 0.10 0.15 -0.12 0.41 9 6 0.00 0.00 0.00 0.00 -0.06 0.02 0.02 -0.24 0.08 10 6 0.00 0.00 0.00 0.00 0.08 -0.01 0.00 0.34 -0.05 11 1 0.00 0.00 0.00 0.00 -0.12 0.01 -0.01 -0.48 0.05 12 6 0.00 0.00 0.00 0.00 -0.05 0.02 0.03 -0.20 0.10 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 14 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.03 0.05 -0.12 15 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.07 -0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.04 -0.04 0.15 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 20 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.07 -0.04 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.08 -0.01 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 24 1 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.10 -0.01 25 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.02 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 35 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 46 6 0.00 -0.04 0.00 0.03 -0.01 0.02 -0.01 0.00 -0.01 47 1 0.09 -0.09 0.06 -0.11 0.07 -0.06 0.03 -0.02 0.01 48 1 0.00 0.02 0.00 0.03 -0.05 0.02 -0.01 0.01 0.00 49 6 -0.03 0.28 0.06 -0.20 -0.01 -0.18 0.05 0.01 0.04 50 6 0.14 -0.19 0.06 0.26 -0.10 0.20 -0.06 0.02 -0.05 51 1 -0.25 0.01 -0.23 -0.35 0.22 -0.25 0.08 -0.05 0.06 52 6 -0.08 0.34 0.05 -0.18 0.00 -0.16 0.04 0.00 0.03 53 6 -0.07 -0.23 -0.14 0.19 0.13 0.21 -0.04 -0.03 -0.05 54 1 0.24 0.11 0.27 -0.17 -0.28 -0.27 0.04 0.06 0.06 55 6 -0.06 0.28 0.05 -0.20 -0.02 -0.18 0.05 0.00 0.04 56 6 0.09 -0.39 -0.06 0.11 0.00 0.08 -0.03 0.00 -0.03 57 6 0.01 -0.02 0.00 0.03 0.00 0.02 -0.01 0.00 0.00 58 1 -0.21 -0.01 -0.08 0.01 0.02 0.00 0.00 0.00 0.00 59 1 0.20 0.04 0.06 0.05 0.00 0.01 -0.01 0.00 0.00 60 1 0.03 -0.12 0.00 0.04 -0.01 0.06 -0.01 0.00 -0.01 61 6 0.01 -0.05 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 62 1 -0.01 0.04 0.00 0.09 0.07 0.03 -0.02 -0.01 -0.01 63 1 -0.02 -0.08 -0.03 -0.07 -0.11 -0.09 0.02 0.03 0.02 64 1 -0.01 0.02 0.01 0.04 0.02 0.10 -0.01 0.00 -0.03 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 1805.9350 1830.8352 2983.0027 Red. masses -- 12.4148 12.2824 1.0810 Frc consts -- 23.8557 24.2567 5.6675 IR Inten -- 442.9626 295.1250 77.2609 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 -0.02 0.00 -0.04 0.04 0.05 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.06 -0.05 -0.01 0.02 0.01 0.01 -0.04 0.06 -0.04 67 6 0.42 0.54 0.40 -0.09 -0.12 -0.09 0.00 0.00 0.00 68 8 -0.25 -0.34 -0.28 0.05 0.07 0.06 0.00 0.00 0.00 69 8 -0.03 -0.03 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 70 6 0.03 0.02 -0.01 0.01 -0.05 -0.06 0.00 0.00 0.00 71 6 0.06 0.15 0.06 0.27 0.69 0.29 0.00 0.00 0.00 72 8 -0.04 -0.10 -0.04 -0.18 -0.43 -0.17 0.00 0.00 0.00 73 8 -0.01 -0.01 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 74 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 75 1 0.02 0.00 -0.01 0.12 0.00 -0.06 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 77 1 0.00 0.01 0.00 0.03 0.06 -0.02 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 81 1 -0.01 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 82 1 0.01 -0.01 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 83 1 0.00 -0.01 0.01 0.01 -0.06 0.04 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.04 0.05 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 87 1 0.04 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.03 -0.02 88 1 0.04 -0.09 -0.10 -0.01 0.02 0.02 0.02 0.02 -0.01 89 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 90 1 0.01 0.02 -0.02 -0.02 0.04 0.02 0.00 0.00 0.00 91 1 -0.01 -0.05 0.04 -0.03 0.04 -0.05 0.00 0.00 0.00 92 1 0.02 -0.07 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 93 1 0.05 0.05 0.05 -0.02 -0.02 -0.01 0.45 -0.76 0.45 94 1 -0.04 -0.05 0.10 0.06 -0.09 -0.09 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3017.9763 3043.0525 3052.2986 Red. masses -- 1.0842 1.0651 1.0722 Frc consts -- 5.8180 5.8113 5.8856 IR Inten -- 44.1873 25.5344 98.3597 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.50 0.75 0.42 -0.01 -0.01 0.00 0.02 0.04 0.02 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 1 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.12 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.05 -0.05 0.01 44 1 0.00 0.01 0.01 0.01 0.02 0.05 -0.02 -0.07 -0.16 45 1 -0.03 -0.04 -0.01 -0.18 -0.21 -0.02 0.58 0.72 0.07 46 6 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.01 -0.02 0.00 47 1 0.01 0.00 -0.01 0.23 0.72 0.42 0.08 0.23 0.14 48 1 0.00 0.00 0.00 0.08 0.04 -0.40 0.02 0.00 -0.08 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3060.8140 3061.3187 3062.1829 Red. masses -- 1.0678 1.0385 1.0398 Frc consts -- 5.8938 5.7343 5.7446 IR Inten -- 26.5801 70.4819 33.8086 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.04 14 1 0.03 -0.02 0.00 -0.22 0.16 -0.03 -0.25 0.18 -0.04 15 1 -0.05 -0.02 0.04 0.35 0.15 -0.31 0.40 0.17 -0.35 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 0.01 -0.09 -0.32 -0.07 -0.10 -0.36 -0.08 19 6 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 0.03 -0.01 20 1 -0.06 0.06 0.05 -0.26 0.27 0.22 0.22 -0.23 -0.19 21 1 -0.04 -0.02 -0.07 -0.16 -0.09 -0.30 0.13 0.07 0.26 22 1 0.10 0.05 -0.02 0.43 0.23 -0.10 -0.37 -0.20 0.09 23 6 -0.01 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 24 1 -0.11 -0.05 0.92 0.01 0.00 -0.06 -0.02 -0.01 0.17 25 1 0.27 0.05 -0.07 -0.02 0.00 0.01 0.05 0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.03 -0.02 59 1 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 0.03 -0.02 60 1 -0.04 -0.01 0.02 0.01 0.00 0.00 -0.04 -0.01 0.02 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 63 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 64 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 87 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.01 88 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3063.1608 3072.1717 3076.6606 Red. masses -- 1.0385 1.0362 1.0356 Frc consts -- 5.7412 5.7621 5.7755 IR Inten -- 62.8625 30.1877 16.0991 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 25 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.11 0.36 0.31 0.00 -0.01 -0.01 0.00 0.00 0.00 59 1 0.05 -0.41 0.25 0.00 0.01 -0.01 0.00 0.00 0.00 60 1 0.61 0.15 -0.33 -0.02 -0.01 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.00 0.00 0.00 62 1 0.00 0.00 0.02 -0.01 -0.07 0.61 0.00 0.00 0.00 63 1 -0.02 0.01 -0.01 -0.38 0.36 -0.16 0.00 0.00 0.00 64 1 0.02 0.01 -0.01 0.51 0.19 -0.15 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.09 0.17 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.14 0.07 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.10 -0.14 80 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.25 0.35 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.32 0.23 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.24 -0.42 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3080.9402 3085.3377 3100.5560 Red. masses -- 1.0359 1.0352 1.0634 Frc consts -- 5.7934 5.8063 6.0231 IR Inten -- 15.4251 26.3338 24.9287 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.07 0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.14 -0.17 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.06 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.49 0.14 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.42 0.58 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.01 -0.02 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.24 0.20 0.40 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.35 -0.36 0.17 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.37 -0.25 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.16 -0.11 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.10 0.14 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.11 0.10 0.17 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.03 0.02 0.03 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.31 -0.16 -0.39 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.24 -0.43 0.24 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.45 0.41 -0.23 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 241 242 243 A A A Frequencies -- 3106.6217 3108.8655 3109.5360 Red. masses -- 1.0734 1.0446 1.0920 Frc consts -- 6.1038 5.9487 6.2213 IR Inten -- 12.1112 11.0714 19.3858 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 28 1 0.00 0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.07 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 41 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.43 0.05 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.06 -0.11 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.08 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.30 0.16 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.10 0.77 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.05 0.01 0.05 0.03 0.00 0.03 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.01 0.02 -0.01 0.01 -0.04 0.02 0.00 0.00 0.00 90 1 0.25 0.03 0.22 -0.37 -0.04 -0.33 0.00 0.00 0.00 91 1 0.07 -0.11 -0.17 -0.15 0.24 0.37 0.00 0.00 0.00 92 1 -0.20 -0.12 0.11 0.45 0.26 -0.24 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.61 -0.08 -0.62 -0.32 -0.04 -0.32 -0.01 0.00 -0.01 244 245 246 A A A Frequencies -- 3109.8076 3115.9916 3124.3251 Red. masses -- 1.0739 1.0622 1.1015 Frc consts -- 6.1192 6.0763 6.3348 IR Inten -- 48.0174 29.9041 27.5840 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 -0.45 -0.35 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.12 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.34 -0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.06 -0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.06 0.00 -0.04 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.47 0.46 -0.12 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 -0.19 -0.43 0.52 0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 33 1 0.00 0.01 0.00 -0.01 0.07 0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.11 -0.11 0.16 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.07 0.01 -0.02 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.06 -0.11 -0.13 0.01 -0.01 -0.01 0.00 0.00 0.00 39 1 0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.00 0.00 40 6 0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.04 0.77 0.10 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 -0.25 -0.12 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.07 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.09 0.05 -0.42 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3125.9168 3127.7923 3129.3069 Red. masses -- 1.0873 1.0969 1.0995 Frc consts -- 6.2597 6.3227 6.3436 IR Inten -- 3.4195 31.6879 24.4815 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.08 -0.04 0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.36 -0.29 0.08 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.45 0.19 -0.42 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.14 0.56 0.13 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.07 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.37 -0.30 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.46 -0.27 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.15 -0.30 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.06 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.66 0.40 0.54 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.04 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.08 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.11 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.11 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 82 1 -0.04 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.07 -0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3135.1005 3140.1609 3140.8049 Red. masses -- 1.0694 1.0927 1.0999 Frc consts -- 6.1932 6.3481 6.3925 IR Inten -- 29.7159 10.3961 7.9569 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.04 -0.01 0.01 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.06 -0.01 0.03 -0.01 0.00 0.01 24 1 0.00 0.00 -0.01 0.02 0.01 -0.22 0.00 0.00 -0.05 25 1 0.04 0.01 -0.01 0.71 0.14 -0.15 0.17 0.03 -0.03 26 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.02 -0.01 0.03 -0.02 0.01 -0.03 -0.01 0.00 -0.01 28 1 0.01 0.04 -0.01 -0.01 -0.09 0.01 0.00 -0.03 0.00 29 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 31 1 -0.01 -0.01 0.02 0.02 0.05 -0.06 0.01 0.02 -0.02 32 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 33 1 0.01 -0.06 -0.02 0.03 -0.21 -0.07 0.01 -0.07 -0.02 34 1 0.02 -0.02 0.03 0.02 -0.01 0.02 0.01 -0.01 0.01 35 1 -0.07 0.01 -0.01 -0.50 0.07 -0.10 -0.15 0.02 -0.03 36 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 37 6 0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.31 0.53 0.66 0.02 -0.04 -0.05 0.01 -0.01 -0.01 39 1 -0.20 -0.27 -0.04 0.02 0.03 0.00 0.01 0.01 0.00 40 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 0.18 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 -0.07 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 0.03 -0.07 62 1 0.00 0.00 0.00 0.00 0.02 -0.18 0.00 -0.06 0.68 63 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.07 -0.06 0.01 64 1 0.00 0.00 0.00 0.16 0.06 -0.04 -0.61 -0.23 0.15 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3144.2024 3147.4049 3149.8781 Red. masses -- 1.0942 1.0945 1.1018 Frc consts -- 6.3731 6.3880 6.4411 IR Inten -- 9.4333 3.1485 24.0574 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.00 -0.01 -0.06 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.25 0.19 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.20 0.76 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.11 -0.07 23 6 -0.04 -0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 24 1 0.01 0.01 -0.15 0.00 0.00 -0.05 0.00 0.00 0.00 25 1 0.51 0.10 -0.10 0.23 0.04 -0.05 0.00 0.00 0.00 26 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 27 1 0.05 -0.03 0.06 -0.04 0.03 -0.06 0.00 0.00 0.00 28 1 0.03 0.21 -0.03 -0.03 -0.21 0.03 0.00 0.00 0.00 29 6 -0.01 0.02 -0.02 0.01 -0.03 0.02 0.00 0.00 0.00 30 1 0.15 -0.14 0.03 -0.22 0.21 -0.05 0.00 0.00 0.00 31 1 -0.07 -0.14 0.17 0.08 0.16 -0.20 0.00 0.00 0.00 32 6 0.01 -0.05 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 33 1 -0.06 0.48 0.16 0.05 -0.39 -0.13 0.00 0.00 0.00 34 1 -0.11 0.11 -0.16 0.14 -0.15 0.22 0.00 0.00 0.00 35 1 0.47 -0.06 0.09 0.65 -0.08 0.13 0.00 0.00 0.00 36 1 0.01 0.02 0.01 0.01 0.02 0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 39 1 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 92 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 256 257 258 A A A Frequencies -- 3152.1323 3153.4148 3156.8242 Red. masses -- 1.1030 1.0724 1.1033 Frc consts -- 6.4570 6.2832 6.4779 IR Inten -- 21.9092 9.1694 20.0746 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.23 -0.14 0.30 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.12 0.79 -0.11 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.06 -0.06 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.04 -0.33 -0.11 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.10 -0.10 0.15 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.03 -0.05 -0.06 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 -0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.15 0.52 0.47 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.08 0.58 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 -0.04 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.32 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 -0.55 0.23 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.17 -0.12 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 259 260 261 A A A Frequencies -- 3157.1746 3158.6420 3165.8398 Red. masses -- 1.1032 1.1025 1.1027 Frc consts -- 6.4790 6.4807 6.5116 IR Inten -- 8.6273 16.5683 25.4740 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 0.08 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.62 -0.46 0.12 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.16 -0.58 -0.13 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.07 -0.15 28 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.18 0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 -0.04 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 -0.42 0.09 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.32 0.41 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.32 -0.11 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.15 0.22 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 0.02 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.08 0.05 0.07 0.00 0.00 0.00 -0.02 -0.01 -0.02 76 6 0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.01 77 1 0.12 -0.09 -0.18 0.00 0.00 0.00 -0.01 0.01 0.03 78 1 -0.06 0.06 -0.02 0.00 0.00 0.00 -0.08 0.08 -0.04 79 1 -0.20 -0.14 -0.18 0.00 0.00 0.00 -0.05 -0.04 -0.05 80 6 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.41 0.26 0.36 0.00 0.00 0.00 0.00 0.00 0.00 82 1 -0.02 -0.04 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 83 1 -0.34 0.29 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 88 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.01 91 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.01 92 1 0.00 0.00 0.00 0.03 0.02 -0.01 -0.01 -0.01 0.01 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 262 263 264 A A A Frequencies -- 3166.1303 3166.8704 3167.2989 Red. masses -- 1.1036 1.1028 1.1024 Frc consts -- 6.5182 6.5161 6.5157 IR Inten -- 32.0928 21.3998 41.3933 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.07 0.07 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 31 1 0.03 0.05 -0.07 0.00 0.01 -0.01 0.00 -0.01 0.01 32 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 75 1 -0.11 -0.07 -0.09 0.00 0.00 0.00 0.14 0.09 0.11 76 6 0.08 -0.03 0.02 0.00 0.00 0.00 0.01 -0.05 -0.07 77 1 -0.13 0.11 0.23 0.01 -0.01 -0.02 -0.36 0.28 0.58 78 1 -0.50 0.52 -0.25 0.00 0.00 0.00 -0.11 0.10 -0.06 79 1 -0.30 -0.22 -0.28 -0.01 -0.01 -0.01 0.35 0.23 0.30 80 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 -0.03 81 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.11 0.07 0.10 82 1 0.09 0.12 -0.08 0.00 0.00 0.00 -0.06 -0.08 0.05 83 1 0.07 -0.07 -0.11 0.00 0.00 -0.01 -0.14 0.12 0.20 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 -0.04 -0.08 0.01 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.24 0.12 0.33 0.01 0.00 0.01 87 1 0.00 0.00 0.00 -0.23 0.39 -0.21 -0.01 0.01 -0.01 88 1 0.00 0.00 0.00 0.52 0.46 -0.27 0.02 0.02 -0.01 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 265 266 267 A A A Frequencies -- 3172.0208 3174.3626 3179.3416 Red. masses -- 1.1036 1.0992 1.0905 Frc consts -- 6.5421 6.5258 6.4943 IR Inten -- 24.6910 10.2416 38.0058 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.18 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.08 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 0.09 0.89 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.11 -0.14 -0.02 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.03 0.36 0.04 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.64 0.26 0.54 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 -0.09 -0.24 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.11 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.08 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.09 0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 80 6 -0.07 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.27 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.42 0.58 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.12 -0.13 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.07 87 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 -0.07 0.04 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 268 269 270 A A A Frequencies -- 3179.7047 3180.3682 3185.8037 Red. masses -- 1.1027 1.0907 1.0904 Frc consts -- 6.5689 6.4999 6.5205 IR Inten -- 17.6890 29.0152 30.4514 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 -0.03 8 1 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.18 0.88 0.38 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.02 11 1 -0.05 -0.01 -0.12 0.00 0.00 0.01 -0.08 -0.02 -0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 -0.08 -0.04 0.00 0.00 0.00 51 1 0.01 0.06 0.03 0.14 0.87 0.42 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.10 0.13 -0.04 0.02 -0.02 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 -0.06 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.42 0.24 0.55 -0.03 -0.01 -0.03 0.00 0.00 0.01 87 1 0.29 -0.53 0.27 -0.02 0.03 -0.02 0.00 -0.01 0.00 88 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 91 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 93 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 271 272 273 A A A Frequencies -- 3187.5616 3194.9144 3198.6171 Red. masses -- 1.0905 1.1034 1.0939 Frc consts -- 6.5281 6.6356 6.5940 IR Inten -- 27.2240 16.4672 12.3113 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.02 -0.01 0.03 0.02 -0.01 0.03 28 1 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.02 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.04 39 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.08 -0.11 -0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.06 0.12 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.08 44 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.32 0.89 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.13 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 -0.15 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.05 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.57 0.77 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.09 0.02 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.00 -0.48 -0.04 -0.44 0.00 0.00 0.00 91 1 0.00 0.00 0.00 -0.03 0.09 0.12 0.00 0.00 0.00 92 1 0.00 0.00 0.00 -0.57 -0.34 0.31 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 0.00 0.00 274 275 276 A A A Frequencies -- 3204.4693 3211.5446 3223.3872 Red. masses -- 1.1026 1.1006 1.0989 Frc consts -- 6.6707 6.6883 6.7269 IR Inten -- 6.6550 22.1423 2.4132 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 -0.03 0.03 -0.03 0.05 -0.05 27 1 0.02 -0.01 0.03 -0.27 0.13 -0.34 0.44 -0.24 0.56 28 1 0.00 0.01 0.00 0.04 0.26 -0.03 -0.06 -0.35 0.04 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 30 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.05 0.01 31 1 0.00 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.04 0.06 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.02 0.02 0.01 0.01 0.02 0.01 37 6 0.00 0.00 0.00 -0.03 -0.06 -0.02 -0.02 -0.04 -0.01 38 1 0.00 0.00 0.00 -0.10 0.16 0.21 -0.06 0.09 0.12 39 1 -0.01 -0.01 0.00 0.46 0.60 0.07 0.31 0.40 0.05 40 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 41 1 0.00 0.00 0.00 -0.01 0.10 0.01 0.00 0.05 0.00 42 1 0.00 0.00 0.00 0.13 0.05 0.11 0.05 0.02 0.04 43 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 0.03 0.09 0.00 0.01 0.02 45 1 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.01 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 90 1 -0.35 -0.03 -0.30 -0.02 0.00 -0.02 0.01 0.00 0.01 91 1 0.28 -0.45 -0.66 0.01 -0.01 -0.01 0.00 0.00 0.01 92 1 0.19 0.12 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 373.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 8 and mass 15.99491 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 8 and mass 15.99491 Atom 69 has atomic number 8 and mass 15.99491 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 8 and mass 15.99491 Atom 73 has atomic number 8 and mass 15.99491 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 6 and mass 12.00000 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 13 and mass 26.98154 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 1 and mass 1.00783 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 1 and mass 1.00783 Atom 94 has atomic number 1 and mass 1.00783 Molecular mass: 636.33552 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99999 -0.00289 -0.00438 Y 0.00291 0.99999 0.00430 Z 0.00437 -0.00432 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00495 0.00289 0.00253 Rotational constants (GHZ): 0.10319 0.06014 0.05272 Zero-point vibrational energy 2139577.9 (Joules/Mol) 511.37140 (Kcal/Mol) Warning -- explicit consideration of 88 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.47 24.84 29.83 33.10 50.56 (Kelvin) 59.36 63.46 70.08 93.37 94.60 113.94 117.98 136.99 142.45 155.39 162.32 168.27 173.99 186.82 189.17 189.37 199.97 205.44 219.87 243.52 247.52 256.39 266.91 275.87 288.22 309.04 325.64 328.28 333.52 337.88 344.47 347.26 351.44 359.69 376.84 385.16 393.25 396.54 399.41 411.92 424.49 436.38 451.40 472.90 493.01 504.17 513.55 519.45 531.54 538.71 558.14 574.27 600.38 629.71 641.85 656.15 664.38 669.10 699.19 708.90 720.97 729.95 742.90 754.77 757.34 788.12 820.12 826.24 849.52 855.72 860.33 873.05 906.87 915.25 949.83 966.41 968.54 1003.57 1016.49 1030.10 1050.19 1099.73 1105.25 1128.93 1135.14 1143.55 1169.44 1192.81 1218.97 1224.87 1228.78 1239.06 1267.22 1281.34 1287.23 1300.80 1305.95 1327.54 1329.95 1336.55 1346.70 1359.80 1371.84 1375.75 1379.37 1393.76 1404.44 1405.47 1415.05 1419.72 1426.72 1432.47 1443.04 1466.72 1478.31 1492.41 1508.30 1509.24 1513.83 1536.25 1538.13 1548.63 1553.41 1555.14 1559.86 1566.01 1567.63 1576.52 1578.63 1596.87 1599.84 1624.87 1635.19 1645.49 1654.38 1665.65 1665.79 1685.50 1707.65 1711.07 1738.53 1742.39 1762.91 1783.60 1789.36 1816.96 1820.28 1829.07 1835.32 1845.68 1854.05 1868.88 1881.92 1884.94 1895.62 1897.84 1906.43 1916.70 1922.74 1940.40 1945.12 1950.42 1955.68 1962.30 1965.33 1967.38 1974.75 1984.74 1989.16 1996.90 2005.13 2010.32 2016.69 2019.20 2028.75 2037.99 2045.32 2057.36 2060.45 2070.35 2073.57 2080.14 2084.06 2085.06 2088.92 2090.61 2096.15 2099.13 2132.28 2134.89 2161.02 2170.27 2176.08 2177.12 2179.28 2180.01 2181.88 2183.53 2185.44 2185.90 2187.58 2191.24 2193.12 2197.91 2202.59 2208.80 2209.31 2211.06 2214.07 2216.56 2217.34 2228.66 2235.08 2246.58 2253.56 2286.11 2388.11 2398.38 2448.33 2454.62 2598.33 2634.16 4291.87 4342.19 4378.27 4391.57 4403.82 4404.55 4405.79 4407.20 4420.16 4426.62 4432.78 4439.11 4461.00 4469.73 4472.96 4473.92 4474.31 4483.21 4495.20 4497.49 4500.19 4502.37 4510.70 4517.99 4518.91 4523.80 4528.41 4531.97 4535.21 4537.05 4541.96 4542.46 4544.58 4554.93 4555.35 4556.41 4557.03 4563.82 4567.19 4574.36 4574.88 4575.83 4583.66 4586.18 4596.76 4602.09 4610.51 4620.69 4637.73 Zero-point correction= 0.814922 (Hartree/Particle) Thermal correction to Energy= 0.882931 Thermal correction to Enthalpy= 0.884113 Thermal correction to Gibbs Free Energy= 0.702645 Sum of electronic and zero-point Energies= -2240.812428 Sum of electronic and thermal Energies= -2240.744419 Sum of electronic and thermal Enthalpies= -2240.743237 Sum of electronic and thermal Free Energies= -2240.924705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 554.048 212.170 305.166 Electronic 0.000 0.000 0.000 Translational 1.112 2.981 46.349 Rotational 1.112 2.981 38.796 Vibrational 551.823 206.209 220.021 Vibration 1 0.742 1.987 7.572 Vibration 2 0.742 1.986 7.372 Vibration 3 0.742 1.986 7.008 Vibration 4 0.742 1.986 6.802 Vibration 5 0.743 1.984 5.961 Vibration 6 0.743 1.983 5.643 Vibration 7 0.743 1.982 5.510 Vibration 8 0.744 1.981 5.314 Vibration 9 0.745 1.977 4.745 Vibration 10 0.745 1.977 4.720 Vibration 11 0.747 1.972 4.352 Vibration 12 0.748 1.971 4.284 Vibration 13 0.750 1.965 3.990 Vibration 14 0.751 1.963 3.913 Vibration 15 0.752 1.959 3.742 Vibration 16 0.753 1.956 3.657 Vibration 17 0.754 1.954 3.587 Vibration 18 0.755 1.952 3.521 Vibration 19 0.757 1.946 3.383 Vibration 20 0.757 1.945 3.358 Vibration 21 0.757 1.945 3.356 Vibration 22 0.759 1.940 3.250 Vibration 23 0.760 1.938 3.198 Vibration 24 0.763 1.931 3.067 Vibration 25 0.768 1.918 2.870 Vibration 26 0.769 1.916 2.839 Vibration 27 0.770 1.911 2.772 Vibration 28 0.773 1.905 2.695 Vibration 29 0.775 1.899 2.632 Vibration 30 0.778 1.891 2.549 Vibration 31 0.783 1.877 2.418 Vibration 32 0.788 1.866 2.320 Vibration 33 0.789 1.864 2.305 Vibration 34 0.790 1.860 2.275 Vibration 35 0.792 1.857 2.251 Vibration 36 0.793 1.852 2.215 Vibration 37 0.794 1.850 2.200 Vibration 38 0.796 1.847 2.178 Vibration 39 0.798 1.840 2.135 Vibration 40 0.804 1.827 2.050 Vibration 41 0.806 1.820 2.010 Vibration 42 0.809 1.813 1.972 Vibration 43 0.810 1.810 1.957 Vibration 44 0.811 1.808 1.944 Vibration 45 0.815 1.797 1.889 Vibration 46 0.820 1.786 1.835 Vibration 47 0.824 1.775 1.786 Vibration 48 0.830 1.762 1.726 Vibration 49 0.838 1.741 1.644 Vibration 50 0.846 1.722 1.572 Vibration 51 0.851 1.711 1.534 Vibration 52 0.855 1.701 1.502 Vibration 53 0.858 1.695 1.483 Vibration 54 0.863 1.683 1.444 Vibration 55 0.866 1.675 1.422 Vibration 56 0.875 1.655 1.363 Vibration 57 0.882 1.637 1.316 Vibration 58 0.895 1.609 1.243 Vibration 59 0.910 1.576 1.168 Vibration 60 0.916 1.562 1.138 Vibration 61 0.923 1.546 1.103 Vibration 62 0.928 1.536 1.084 Vibration 63 0.930 1.531 1.073 Vibration 64 0.947 1.495 1.007 Vibration 65 0.952 1.484 0.986 Vibration 66 0.959 1.469 0.961 Vibration 67 0.964 1.459 0.943 Vibration 68 0.972 1.443 0.918 Vibration 69 0.979 1.429 0.895 Vibration 70 0.980 1.426 0.890 Vibration 71 0.999 1.388 0.834 Vibration 72 1.018 1.349 0.779 Vibration 73 1.022 1.341 0.769 Vibration 74 1.037 1.313 0.733 Vibration 75 1.041 1.305 0.723 Vibration 76 1.044 1.299 0.716 Vibration 77 1.052 1.284 0.697 Vibration 78 1.075 1.242 0.649 Vibration 79 1.081 1.232 0.638 Vibration 80 1.104 1.189 0.593 Vibration 81 1.116 1.169 0.572 Vibration 82 1.118 1.166 0.570 Vibration 83 1.142 1.124 0.529 Vibration 84 1.152 1.108 0.515 Vibration 85 1.162 1.092 0.500 Vibration 86 1.177 1.068 0.479 Vibration 87 1.214 1.009 0.432 Vibration 88 1.218 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.582687-258 -258.234565 -594.607060 Total V=0 0.183517D+42 41.263676 95.013125 Vib (Bot) 0.784442-275 -275.105439 -633.453683 Vib (Bot) 1 0.166072D+02 1.220296 2.809835 Vib (Bot) 2 0.150220D+02 1.176728 2.709516 Vib (Bot) 3 0.125050D+02 1.097083 2.526128 Vib (Bot) 4 0.112700D+02 1.051925 2.422147 Vib (Bot) 5 0.737414D+01 0.867711 1.997979 Vib (Bot) 6 0.628000D+01 0.797960 1.837370 Vib (Bot) 7 0.587276D+01 0.768842 1.770324 Vib (Bot) 8 0.531709D+01 0.725674 1.670927 Vib (Bot) 9 0.398588D+01 0.600524 1.382757 Vib (Bot) 10 0.393378D+01 0.594810 1.369600 Vib (Bot) 11 0.326220D+01 0.513511 1.182403 Vib (Bot) 12 0.314970D+01 0.498269 1.147306 Vib (Bot) 13 0.270861D+01 0.432747 0.996436 Vib (Bot) 14 0.260373D+01 0.415597 0.956947 Vib (Bot) 15 0.238412D+01 0.377328 0.868829 Vib (Bot) 16 0.228080D+01 0.358087 0.824525 Vib (Bot) 17 0.219893D+01 0.342210 0.787969 Vib (Bot) 18 0.212540D+01 0.327441 0.753960 Vib (Bot) 19 0.197668D+01 0.295935 0.681417 Vib (Bot) 20 0.195157D+01 0.290384 0.668633 Vib (Bot) 21 0.194951D+01 0.289925 0.667576 Vib (Bot) 22 0.184389D+01 0.265734 0.611875 Vib (Bot) 23 0.179365D+01 0.253737 0.584252 Vib (Bot) 24 0.167281D+01 0.223446 0.514504 Vib (Bot) 25 0.150546D+01 0.177669 0.409097 Vib (Bot) 26 0.148029D+01 0.170348 0.392240 Vib (Bot) 27 0.142714D+01 0.154467 0.355673 Vib (Bot) 28 0.136866D+01 0.136295 0.313831 Vib (Bot) 29 0.132229D+01 0.121326 0.279364 Vib (Bot) 30 0.126306D+01 0.101423 0.233535 Vib (Bot) 31 0.117361D+01 0.069524 0.160085 Vib (Bot) 32 0.111033D+01 0.045452 0.104658 Vib (Bot) 33 0.110084D+01 0.041723 0.096072 Vib (Bot) 34 0.108242D+01 0.034394 0.079196 Vib (Bot) 35 0.106755D+01 0.028387 0.065364 Vib (Bot) 36 0.104572D+01 0.019414 0.044703 Vib (Bot) 37 0.103674D+01 0.015671 0.036084 Vib (Bot) 38 0.102353D+01 0.010099 0.023255 Vib (Bot) 39 0.998321D+00 -0.000730 -0.001681 Vib (Bot) 40 0.949335D+00 -0.022580 -0.051993 Vib (Bot) 41 0.927104D+00 -0.032872 -0.075690 Vib (Bot) 42 0.906353D+00 -0.042702 -0.098326 Vib (Bot) 43 0.898153D+00 -0.046650 -0.107415 Vib (Bot) 44 0.891090D+00 -0.050078 -0.115310 Vib (Bot) 45 0.861459D+00 -0.064766 -0.149128 Vib (Bot) 46 0.833376D+00 -0.079159 -0.182270 Vib (Bot) 47 0.808246D+00 -0.092456 -0.212889 Vib (Bot) 48 0.778312D+00 -0.108846 -0.250628 Vib (Bot) 49 0.738639D+00 -0.131568 -0.302947 Vib (Bot) 50 0.704513D+00 -0.152111 -0.350248 Vib (Bot) 51 0.686697D+00 -0.163235 -0.375862 Vib (Bot) 52 0.672283D+00 -0.172448 -0.397076 Vib (Bot) 53 0.663470D+00 -0.178178 -0.410271 Vib (Bot) 54 0.645992D+00 -0.189773 -0.436968 Vib (Bot) 55 0.635984D+00 -0.196554 -0.452582 Vib (Bot) 56 0.610078D+00 -0.214615 -0.494169 Vib (Bot) 57 0.589821D+00 -0.229280 -0.527936 Vib (Bot) 58 0.559217D+00 -0.252420 -0.581218 Vib (Bot) 59 0.527688D+00 -0.277623 -0.639251 Vib (Bot) 60 0.515437D+00 -0.287824 -0.662740 Vib (Bot) 61 0.501539D+00 -0.299696 -0.690075 Vib (Bot) 62 0.493795D+00 -0.306453 -0.705634 Vib (Bot) 63 0.489431D+00 -0.310309 -0.714512 Vib (Bot) 64 0.462928D+00 -0.334487 -0.770184 Vib (Bot) 65 0.454829D+00 -0.342152 -0.787834 Vib (Bot) 66 0.445044D+00 -0.351597 -0.809582 Vib (Bot) 67 0.437953D+00 -0.358572 -0.825643 Vib (Bot) 68 0.428018D+00 -0.368538 -0.848589 Vib (Bot) 69 0.419186D+00 -0.377593 -0.869440 Vib (Bot) 70 0.417311D+00 -0.379540 -0.873924 Vib (Bot) 71 0.395708D+00 -0.402625 -0.927079 Vib (Bot) 72 0.374856D+00 -0.426136 -0.981214 Vib (Bot) 73 0.371043D+00 -0.430576 -0.991438 Vib (Bot) 74 0.356999D+00 -0.447333 -1.030023 Vib (Bot) 75 0.353382D+00 -0.451755 -1.040205 Vib (Bot) 76 0.350718D+00 -0.455042 -1.047774 Vib (Bot) 77 0.343519D+00 -0.464049 -1.068512 Vib (Bot) 78 0.325291D+00 -0.487728 -1.123035 Vib (Bot) 79 0.320973D+00 -0.493531 -1.136398 Vib (Bot) 80 0.303905D+00 -0.517262 -1.191039 Vib (Bot) 81 0.296136D+00 -0.528508 -1.216935 Vib (Bot) 82 0.295156D+00 -0.529948 -1.220250 Vib (Bot) 83 0.279601D+00 -0.553461 -1.274392 Vib (Bot) 84 0.274124D+00 -0.562053 -1.294176 Vib (Bot) 85 0.268492D+00 -0.571069 -1.314935 Vib (Bot) 86 0.260439D+00 -0.584294 -1.345387 Vib (Bot) 87 0.241798D+00 -0.616548 -1.419654 Vib (Bot) 88 0.239821D+00 -0.620113 -1.427863 Vib (V=0) 0.247059D+25 24.392801 56.166501 Vib (V=0) 1 0.171147D+02 1.233369 2.839938 Vib (V=0) 2 0.155303D+02 1.191180 2.742794 Vib (V=0) 3 0.130150D+02 1.114444 2.566101 Vib (V=0) 4 0.117811D+02 1.071187 2.466498 Vib (V=0) 5 0.789107D+01 0.897136 2.065731 Vib (V=0) 6 0.679988D+01 0.832501 1.916904 Vib (V=0) 7 0.639400D+01 0.805773 1.855361 Vib (V=0) 8 0.584055D+01 0.766454 1.764825 Vib (V=0) 9 0.451711D+01 0.654861 1.507873 Vib (V=0) 10 0.446542D+01 0.649863 1.496364 Vib (V=0) 11 0.380030D+01 0.579818 1.335080 Vib (V=0) 12 0.368914D+01 0.566925 1.305392 Vib (V=0) 13 0.325437D+01 0.512467 1.180000 Vib (V=0) 14 0.315131D+01 0.498491 1.147817 Vib (V=0) 15 0.293598D+01 0.467754 1.077043 Vib (V=0) 16 0.283496D+01 0.452547 1.042028 Vib (V=0) 17 0.275505D+01 0.440130 1.013437 Vib (V=0) 18 0.268342D+01 0.428689 0.987093 Vib (V=0) 19 0.253893D+01 0.404651 0.931744 Vib (V=0) 20 0.251460D+01 0.400469 0.922114 Vib (V=0) 21 0.251260D+01 0.400124 0.921320 Vib (V=0) 22 0.241047D+01 0.382103 0.879824 Vib (V=0) 23 0.236203D+01 0.373286 0.859523 Vib (V=0) 24 0.224593D+01 0.351397 0.809122 Vib (V=0) 25 0.208632D+01 0.319380 0.735401 Vib (V=0) 26 0.206245D+01 0.314384 0.723897 Vib (V=0) 27 0.201219D+01 0.303670 0.699226 Vib (V=0) 28 0.195713D+01 0.291619 0.671479 Vib (V=0) 29 0.191366D+01 0.281866 0.649020 Vib (V=0) 30 0.185842D+01 0.269144 0.619728 Vib (V=0) 31 0.177568D+01 0.249365 0.574184 Vib (V=0) 32 0.171772D+01 0.234952 0.540996 Vib (V=0) 33 0.170907D+01 0.232759 0.535948 Vib (V=0) 34 0.169232D+01 0.228482 0.526100 Vib (V=0) 35 0.167884D+01 0.225009 0.518102 Vib (V=0) 36 0.165910D+01 0.219874 0.506278 Vib (V=0) 37 0.165102D+01 0.217751 0.501390 Vib (V=0) 38 0.163913D+01 0.214612 0.494163 Vib (V=0) 39 0.161653D+01 0.208584 0.480283 Vib (V=0) 40 0.157296D+01 0.196717 0.452957 Vib (V=0) 41 0.155334D+01 0.191266 0.440406 Vib (V=0) 42 0.153512D+01 0.186143 0.428609 Vib (V=0) 43 0.152795D+01 0.184109 0.423926 Vib (V=0) 44 0.152178D+01 0.182353 0.419883 Vib (V=0) 45 0.149605D+01 0.174945 0.402827 Vib (V=0) 46 0.147186D+01 0.167867 0.386528 Vib (V=0) 47 0.145040D+01 0.161488 0.371840 Vib (V=0) 48 0.142508D+01 0.153839 0.354227 Vib (V=0) 49 0.139196D+01 0.143626 0.330711 Vib (V=0) 50 0.136391D+01 0.134785 0.310355 Vib (V=0) 51 0.134944D+01 0.130154 0.299692 Vib (V=0) 52 0.133783D+01 0.126402 0.291051 Vib (V=0) 53 0.133078D+01 0.124106 0.285764 Vib (V=0) 54 0.131689D+01 0.119549 0.275271 Vib (V=0) 55 0.130900D+01 0.116939 0.269261 Vib (V=0) 56 0.128879D+01 0.110183 0.253706 Vib (V=0) 57 0.127323D+01 0.104908 0.241559 Vib (V=0) 58 0.125015D+01 0.096962 0.223263 Vib (V=0) 59 0.122695D+01 0.088826 0.204530 Vib (V=0) 60 0.121811D+01 0.085685 0.197297 Vib (V=0) 61 0.120820D+01 0.082137 0.189128 Vib (V=0) 62 0.120273D+01 0.080169 0.184597 Vib (V=0) 63 0.119967D+01 0.079063 0.182049 Vib (V=0) 64 0.118140D+01 0.072396 0.166698 Vib (V=0) 65 0.117592D+01 0.070378 0.162052 Vib (V=0) 66 0.116938D+01 0.067954 0.156470 Vib (V=0) 67 0.116468D+01 0.066208 0.152449 Vib (V=0) 68 0.115818D+01 0.063776 0.146849 Vib (V=0) 69 0.115247D+01 0.061630 0.141907 Vib (V=0) 70 0.115127D+01 0.061176 0.140863 Vib (V=0) 71 0.113764D+01 0.056005 0.128956 Vib (V=0) 72 0.112491D+01 0.051119 0.117706 Vib (V=0) 73 0.112263D+01 0.050238 0.115678 Vib (V=0) 74 0.111437D+01 0.047029 0.108287 Vib (V=0) 75 0.111227D+01 0.046212 0.106406 Vib (V=0) 76 0.111074D+01 0.045612 0.105026 Vib (V=0) 77 0.110663D+01 0.044004 0.101324 Vib (V=0) 78 0.109650D+01 0.040009 0.092125 Vib (V=0) 79 0.109416D+01 0.039080 0.089985 Vib (V=0) 80 0.108511D+01 0.035475 0.081685 Vib (V=0) 81 0.108112D+01 0.033873 0.077995 Vib (V=0) 82 0.108062D+01 0.033672 0.077533 Vib (V=0) 83 0.107287D+01 0.030546 0.070335 Vib (V=0) 84 0.107021D+01 0.029471 0.067858 Vib (V=0) 85 0.106753D+01 0.028379 0.065346 Vib (V=0) 86 0.106376D+01 0.026845 0.061812 Vib (V=0) 87 0.105540D+01 0.023416 0.053917 Vib (V=0) 88 0.105454D+01 0.023063 0.053104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110562D+10 9.043606 20.823672 Rotational 0.671844D+08 7.827268 18.022951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003399 -0.000001755 -0.000010878 2 7 -0.000008654 -0.000002513 -0.000001954 3 8 -0.000011211 0.000000577 -0.000010805 4 8 -0.000011050 0.000014284 -0.000001445 5 6 0.000007735 -0.000004040 0.000000685 6 6 0.000001773 0.000000376 -0.000002899 7 6 -0.000000125 -0.000001407 -0.000004217 8 1 0.000001197 -0.000002603 -0.000004816 9 6 0.000001243 -0.000000582 -0.000005607 10 6 0.000001098 -0.000000265 -0.000002274 11 1 0.000001097 0.000000904 -0.000004249 12 6 -0.000002228 -0.000003005 -0.000006858 13 6 -0.000000836 -0.000002949 -0.000000403 14 1 -0.000001390 -0.000004668 -0.000003228 15 1 0.000001917 -0.000005238 -0.000000684 16 6 0.000000452 0.000001619 0.000004268 17 6 -0.000000969 0.000003616 0.000002773 18 1 0.000002492 -0.000003252 -0.000003545 19 6 0.000001887 -0.000000839 -0.000005839 20 1 0.000001456 -0.000001367 -0.000006857 21 1 0.000001079 0.000000281 -0.000006140 22 1 0.000001305 -0.000000057 -0.000006524 23 6 0.000003380 0.000005091 0.000002420 24 1 -0.000000981 0.000000393 -0.000001408 25 1 0.000000042 0.000000058 -0.000000882 26 6 -0.000005068 0.000003102 0.000008809 27 1 0.000000467 -0.000002103 -0.000002042 28 1 0.000001866 0.000002127 0.000000526 29 6 0.000000433 0.000003394 -0.000000583 30 1 0.000000906 0.000004929 0.000001217 31 1 -0.000001966 0.000002889 -0.000000667 32 6 -0.000001044 0.000001742 -0.000001997 33 1 -0.000000606 0.000004231 0.000002344 34 1 -0.000000345 0.000004157 -0.000000665 35 1 -0.000000140 0.000000712 0.000000811 36 1 -0.000000337 0.000001847 0.000003341 37 6 -0.000001758 0.000003284 0.000002581 38 1 0.000000185 0.000003563 0.000003225 39 1 -0.000002409 0.000002963 0.000001690 40 6 0.000000613 -0.000004220 0.000004103 41 1 -0.000000960 0.000000933 0.000004211 42 1 0.000000188 0.000001955 0.000004271 43 6 -0.000001845 0.000000908 0.000004532 44 1 0.000000497 -0.000003550 0.000005258 45 1 0.000000217 -0.000000264 0.000006020 46 6 -0.000000724 0.000000010 0.000003204 47 1 -0.000000039 -0.000000063 0.000003351 48 1 -0.000000775 -0.000002648 0.000003594 49 6 -0.000006060 -0.000000212 -0.000001976 50 6 0.000002010 0.000001489 0.000004499 51 1 -0.000000347 0.000000189 0.000002008 52 6 0.000000365 -0.000002627 0.000000978 53 6 -0.000001213 -0.000001185 -0.000003059 54 1 0.000000773 -0.000002016 -0.000001935 55 6 0.000001706 -0.000002101 -0.000000820 56 6 0.000009511 -0.000012189 0.000008432 57 6 0.000000049 -0.000000590 0.000000307 58 1 -0.000000246 0.000000300 -0.000000025 59 1 0.000000167 0.000000028 -0.000000534 60 1 0.000000025 0.000000059 -0.000000203 61 6 0.000001446 -0.000003263 -0.000003659 62 1 0.000000411 -0.000004567 -0.000000088 63 1 0.000001234 -0.000003512 -0.000002507 64 1 0.000001516 -0.000002895 -0.000002230 65 8 0.000001085 -0.000016407 -0.000002442 66 6 -0.000001723 0.000007016 -0.000007161 67 6 0.000001746 -0.000006290 0.000020218 68 8 -0.000003719 -0.000000252 -0.000004168 69 8 0.000002826 -0.000003701 -0.000006545 70 6 -0.000005248 -0.000003877 0.000004067 71 6 -0.000000582 -0.000001695 -0.000007820 72 8 0.000000663 0.000002402 0.000004711 73 8 0.000000027 0.000007433 0.000000679 74 6 -0.000001670 0.000004223 0.000001062 75 1 -0.000001579 0.000004619 0.000000391 76 6 -0.000000851 0.000002799 -0.000001923 77 1 -0.000000013 0.000005672 -0.000001099 78 1 -0.000000187 0.000004754 -0.000002608 79 1 -0.000000149 0.000003877 -0.000001353 80 6 -0.000000650 0.000003483 0.000000052 81 1 -0.000000894 0.000003653 0.000001339 82 1 -0.000001324 0.000003181 0.000002709 83 1 -0.000001435 0.000004439 0.000001721 84 13 0.000023738 -0.000001995 0.000018674 85 6 0.000000951 -0.000007064 0.000000739 86 1 0.000000542 -0.000003874 0.000001632 87 1 -0.000000991 -0.000005129 0.000002099 88 1 0.000000355 -0.000004123 0.000002402 89 6 -0.000002545 0.000007164 0.000001093 90 1 0.000001073 0.000000411 -0.000002970 91 1 0.000000972 0.000001271 -0.000003205 92 1 0.000002863 -0.000000673 -0.000002806 93 1 -0.000000573 -0.000000418 0.000005685 94 1 0.000001276 -0.000000367 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023738 RMS 0.000004196 Leave Link 716 at Sun May 3 18:57:22 2015, MaxMem= 5426380800 cpu: 9.5 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000015595 RMS 0.000001778 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00004 0.00086 0.00109 0.00122 0.00139 Eigenvalues --- 0.00154 0.00193 0.00204 0.00255 0.00266 Eigenvalues --- 0.00279 0.00292 0.00326 0.00460 0.00621 Eigenvalues --- 0.00683 0.00716 0.00774 0.00970 0.01163 Eigenvalues --- 0.01236 0.01425 0.01477 0.01521 0.01616 Eigenvalues --- 0.01658 0.01676 0.01744 0.01850 0.01864 Eigenvalues --- 0.01937 0.01999 0.02013 0.02026 0.02137 Eigenvalues --- 0.02183 0.02235 0.02378 0.02445 0.02544 Eigenvalues --- 0.02632 0.02694 0.02706 0.02851 0.02985 Eigenvalues --- 0.03278 0.03483 0.03664 0.03764 0.03858 Eigenvalues --- 0.03906 0.03986 0.04031 0.04054 0.04126 Eigenvalues --- 0.04129 0.04276 0.04331 0.04472 0.04538 Eigenvalues --- 0.04560 0.04570 0.04589 0.04615 0.04628 Eigenvalues --- 0.04638 0.04655 0.04677 0.04700 0.04740 Eigenvalues --- 0.04791 0.04809 0.04844 0.04860 0.05037 Eigenvalues --- 0.05094 0.05204 0.05231 0.05512 0.05638 Eigenvalues --- 0.05752 0.05830 0.05871 0.05878 0.05884 Eigenvalues --- 0.05930 0.05996 0.06024 0.06025 0.06070 Eigenvalues --- 0.06129 0.06152 0.06208 0.06312 0.06474 Eigenvalues --- 0.06552 0.06589 0.06800 0.06897 0.07015 Eigenvalues --- 0.07054 0.07159 0.07384 0.07490 0.07539 Eigenvalues --- 0.07989 0.08376 0.08896 0.09095 0.09348 Eigenvalues --- 0.09613 0.09816 0.09966 0.10333 0.10801 Eigenvalues --- 0.11072 0.11627 0.11693 0.12246 0.12361 Eigenvalues --- 0.12384 0.12530 0.12646 0.12649 0.12735 Eigenvalues --- 0.12791 0.12853 0.12894 0.12937 0.13100 Eigenvalues --- 0.13151 0.13215 0.13442 0.13679 0.13779 Eigenvalues --- 0.14036 0.14431 0.14518 0.14672 0.14902 Eigenvalues --- 0.15091 0.15141 0.15175 0.15188 0.15325 Eigenvalues --- 0.15342 0.15528 0.15814 0.15856 0.17267 Eigenvalues --- 0.17622 0.18121 0.18418 0.18480 0.18581 Eigenvalues --- 0.18686 0.19230 0.19249 0.19369 0.19504 Eigenvalues --- 0.19632 0.19883 0.20069 0.20173 0.20381 Eigenvalues --- 0.20401 0.20617 0.20774 0.20975 0.21429 Eigenvalues --- 0.22078 0.22183 0.22774 0.23546 0.23733 Eigenvalues --- 0.23940 0.24050 0.24375 0.24734 0.25594 Eigenvalues --- 0.25937 0.25974 0.26699 0.27436 0.27867 Eigenvalues --- 0.28420 0.28643 0.29038 0.29114 0.29615 Eigenvalues --- 0.29711 0.29896 0.30143 0.30319 0.30366 Eigenvalues --- 0.30546 0.30854 0.31015 0.31263 0.31545 Eigenvalues --- 0.32154 0.32447 0.32699 0.32827 0.32877 Eigenvalues --- 0.32903 0.33246 0.33265 0.33444 0.33559 Eigenvalues --- 0.33726 0.33905 0.33951 0.33988 0.34042 Eigenvalues --- 0.34215 0.34331 0.34409 0.34435 0.34452 Eigenvalues --- 0.34570 0.34580 0.34611 0.34622 0.34688 Eigenvalues --- 0.34762 0.34774 0.34847 0.34870 0.34948 Eigenvalues --- 0.34994 0.35018 0.35060 0.35065 0.35103 Eigenvalues --- 0.35117 0.35239 0.35264 0.35295 0.35346 Eigenvalues --- 0.35364 0.35389 0.35465 0.35593 0.35647 Eigenvalues --- 0.35731 0.35828 0.35844 0.35870 0.36055 Eigenvalues --- 0.36073 0.36085 0.36220 0.36283 0.36760 Eigenvalues --- 0.37444 0.38235 0.38506 0.38782 0.41579 Eigenvalues --- 0.42176 0.42532 0.44166 0.45838 0.46059 Eigenvalues --- 0.47101 0.48310 0.48974 0.49409 0.50403 Eigenvalues --- 0.52144 0.52850 0.57836 0.87348 0.89469 Eigenvalues --- 1.05673 Angle between quadratic step and forces= 86.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281099 RMS(Int)= 0.00002708 Iteration 2 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82529 0.00000 0.00000 0.00001 0.00001 2.82531 R2 2.82902 0.00000 0.00000 0.00000 0.00000 2.82902 R3 2.84362 0.00000 0.00000 0.00003 0.00003 2.84365 R4 3.92657 0.00000 0.00000 -0.00008 -0.00008 3.92649 R5 2.80056 0.00000 0.00000 0.00003 0.00003 2.80058 R6 2.82081 0.00000 0.00000 0.00001 0.00001 2.82082 R7 2.81657 0.00000 0.00000 0.00001 0.00001 2.81658 R8 4.22097 0.00000 0.00000 -0.00027 -0.00027 4.22070 R9 2.50458 0.00000 0.00000 0.00001 0.00001 2.50459 R10 3.42244 0.00001 0.00000 0.00011 0.00011 3.42255 R11 2.52641 0.00000 0.00000 -0.00002 -0.00002 2.52638 R12 3.39523 0.00000 0.00000 -0.00002 -0.00002 3.39521 R13 2.67278 0.00000 0.00000 0.00001 0.00001 2.67280 R14 2.66052 0.00000 0.00000 0.00000 0.00000 2.66052 R15 2.62284 0.00000 0.00000 -0.00001 -0.00001 2.62283 R16 2.84256 0.00000 0.00000 0.00000 0.00000 2.84256 R17 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R18 2.64672 0.00000 0.00000 0.00000 0.00000 2.64672 R19 2.62458 0.00000 0.00000 -0.00001 -0.00001 2.62457 R20 2.85182 0.00000 0.00000 0.00000 0.00000 2.85182 R21 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R22 2.64382 0.00000 0.00000 0.00001 0.00001 2.64383 R23 2.85693 0.00000 0.00000 0.00001 0.00001 2.85694 R24 2.06808 0.00000 0.00000 0.00001 0.00001 2.06809 R25 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 R26 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R27 2.89114 0.00000 0.00000 0.00000 0.00000 2.89114 R28 2.89578 0.00000 0.00000 -0.00002 -0.00002 2.89576 R29 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R30 2.08273 0.00000 0.00000 0.00000 0.00000 2.08273 R31 2.90512 0.00000 0.00000 0.00000 0.00000 2.90512 R32 2.07147 0.00000 0.00000 0.00000 0.00000 2.07147 R33 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R34 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R35 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R36 2.06698 0.00000 0.00000 -0.00001 -0.00001 2.06697 R37 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R38 2.06007 0.00000 0.00000 0.00000 0.00000 2.06007 R39 2.90965 0.00000 0.00000 -0.00001 -0.00001 2.90965 R40 2.06451 0.00000 0.00000 -0.00001 -0.00001 2.06451 R41 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R42 2.90891 0.00000 0.00000 -0.00001 -0.00001 2.90889 R43 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R44 2.06744 0.00000 0.00000 0.00000 0.00000 2.06744 R45 2.06521 0.00000 0.00000 0.00000 0.00000 2.06520 R46 2.05835 0.00000 0.00000 0.00001 0.00001 2.05835 R47 2.90577 0.00000 0.00000 0.00001 0.00001 2.90578 R48 2.06621 0.00000 0.00000 0.00000 0.00000 2.06620 R49 2.06108 0.00000 0.00000 0.00000 0.00000 2.06107 R50 2.89313 0.00000 0.00000 -0.00002 -0.00002 2.89312 R51 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05844 R52 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 R53 2.07831 0.00000 0.00000 0.00000 0.00000 2.07831 R54 2.07105 0.00000 0.00000 0.00001 0.00001 2.07105 R55 2.83780 0.00000 0.00000 -0.00002 -0.00002 2.83778 R56 2.63466 0.00000 0.00000 0.00019 0.00019 2.63485 R57 2.64891 0.00000 0.00000 -0.00019 -0.00019 2.64872 R58 2.05849 0.00000 0.00000 -0.00002 -0.00002 2.05847 R59 2.63389 0.00000 0.00000 -0.00019 -0.00019 2.63369 R60 2.64454 0.00000 0.00000 0.00019 0.00019 2.64473 R61 2.85239 0.00000 0.00000 -0.00002 -0.00002 2.85236 R62 2.05808 0.00000 0.00000 0.00002 0.00002 2.05810 R63 2.63327 0.00000 0.00000 -0.00018 -0.00018 2.63309 R64 2.66025 0.00000 0.00000 0.00019 0.00019 2.66044 R65 2.84283 0.00000 0.00000 0.00000 0.00000 2.84283 R66 2.06884 0.00000 0.00000 -0.00003 -0.00003 2.06881 R67 2.06920 0.00000 0.00000 0.00009 0.00009 2.06929 R68 2.07326 0.00000 0.00000 -0.00002 -0.00002 2.07325 R69 2.07017 0.00000 0.00000 0.00000 0.00000 2.07016 R70 2.06752 0.00000 0.00000 0.00000 0.00000 2.06752 R71 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R72 2.61146 0.00000 0.00000 0.00002 0.00002 2.61148 R73 3.31641 0.00001 0.00000 0.00009 0.00009 3.31649 R74 2.89674 0.00000 0.00000 0.00000 0.00000 2.89674 R75 2.89052 0.00000 0.00000 -0.00002 -0.00002 2.89050 R76 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 R77 2.28490 0.00001 0.00000 0.00001 0.00001 2.28491 R78 2.52877 -0.00001 0.00000 -0.00001 -0.00001 2.52876 R79 2.68725 0.00000 0.00000 0.00003 0.00003 2.68728 R80 2.88250 0.00000 0.00000 -0.00002 -0.00002 2.88248 R81 2.88685 0.00001 0.00000 0.00003 0.00003 2.88688 R82 2.07067 0.00000 0.00000 0.00000 0.00000 2.07067 R83 2.27815 0.00000 0.00000 0.00000 0.00000 2.27816 R84 2.51272 0.00000 0.00000 0.00001 0.00001 2.51273 R85 2.74409 0.00000 0.00000 0.00000 0.00000 2.74409 R86 2.06681 0.00000 0.00000 0.00000 0.00000 2.06681 R87 2.86785 0.00000 0.00000 0.00000 0.00000 2.86784 R88 2.87369 0.00000 0.00000 0.00000 0.00000 2.87369 R89 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R90 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R91 2.06887 0.00000 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File lengths (MBytes): RWF= 7007 Int= 0 D2E= 0 Chk= 75 Scr= 2 Normal termination of Gaussian 09 at Sun May 3 18:57:24 2015.