Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/apbuchar/run/108855/Gau-24920.inp -scrdir=/home/apbuchar/run/108855/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24921. 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 15-May-2015 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9553896.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 Fri May 15 21:03:26 2015, MaxMem= 5426380800 cpu: 0.7 (Enter /apps/gaussian/g09_c01/g09/l101.exe) ----- MDJ75 ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O -1.13516 0.117 1.75973 N 1.12672 1.32154 -0.86421 N -1.64019 1.42451 -0.5948 O 1.45274 -0.68052 0.90625 O -0.84079 -1.26013 -0.30036 C 2.53271 -1.04714 0.23825 C 3.46284 -1.91358 0.85526 C 4.61913 -2.26547 0.17054 H 5.32758 -2.93534 0.65638 C 4.91143 -1.78606 -1.11237 C 3.99196 -0.92406 -1.69986 H 4.19423 -0.52035 -2.69143 C 2.80808 -0.56087 -1.05302 C 3.16588 -2.42149 2.23948 H 3.09788 -1.59592 2.9581 H 3.94135 -3.11421 2.58082 C 0.36798 2.29176 -1.70996 C -0.95875 2.6586 -1.04518 H 2.19943 -2.93733 2.26904 C 6.17103 -2.20443 -1.83085 H 6.05927 -3.19254 -2.29481 H 7.0215 -2.26356 -1.14282 H 6.43033 -1.49677 -2.62511 C 1.82577 0.33567 -1.75926 H 1.03146 -0.258 -2.22987 H 2.34165 0.88453 -2.55795 C 2.10711 2.13138 -0.05788 H 3.06597 1.61242 -0.06524 H 1.76569 2.16459 0.9791 C 2.1872 3.53532 -0.68531 H 3.2189 3.80484 -0.9228 H 1.8078 4.28631 0.01213 C 1.31757 3.469 -1.94945 H 1.93457 3.26755 -2.8305 H 0.7732 4.3978 -2.14114 H 0.1389 1.79258 -2.65526 H -1.57817 3.16215 -1.80618 C -0.92525 3.53097 0.21206 H -0.1198 3.22035 0.87846 H -0.7873 4.58665 -0.03603 C -2.27104 3.23765 0.89102 H -2.15819 3.19932 1.9753 H -3.00922 4.00776 0.64806 C -2.71884 1.87722 0.3299 H -3.65107 1.97727 -0.24085 H -2.8666 1.12589 1.10453 C -2.21472 0.6599 -1.72874 H -2.90806 1.30626 -2.2871 H -1.39684 0.38863 -2.4058 C -2.90409 -0.58669 -1.25905 C -4.24937 -0.84886 -1.51434 H -4.8335 -0.12368 -2.07919 C -4.85217 -2.01965 -1.06133 C -4.06518 -2.92096 -0.33416 H -4.52113 -3.83912 0.03394 C -2.72115 -2.68926 -0.05678 C -2.1336 -1.50306 -0.53412 C -6.3087 -2.3118 -1.32892 H -6.43931 -3.28922 -1.80747 H -6.75087 -1.55651 -1.9863 H -6.89074 -2.32626 -0.39955 C -1.88357 -3.65448 0.73653 H -1.47721 -3.17416 1.63416 H -1.02317 -4.00144 0.15331 H -2.4695 -4.52594 1.04445 C -1.0078 1.08937 2.76308 C -0.65889 0.43825 4.1005 H -1.44329 -0.27287 4.38851 H 0.28966 -0.10266 4.01586 H -0.55909 1.18839 4.89426 Al -0.05591 0.18445 0.38839 H -1.9215 1.64359 2.81682 C 0.13141 2.06138 2.4039 O 0.68306 1.79331 1.33742 O 0.30003 3.02637 3.34293 C 1.36453 3.9071 2.97405 H 0.99698 4.64452 2.2914 H 1.74719 4.39008 3.84881 H 2.14593 3.34569 2.50593 NAtoms= 79 NQM= 0 NQMF= 0 NMMI= 79 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= 16 14 14 16 16 12 12 12 1 12 AtmWgt= 15.9949146 14.0030740 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 2 2 0 0 0 0 0 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 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 12 1 1 12 12 1 12 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 1 0 0 1 1 0 0 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 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 12 1 1 12 1 1 12 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 1 1 1 0 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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 1 1 1 1 12 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 1 0 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 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 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= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 12 12 1 12 12 12 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 0 0 1 0 0 0 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= 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 1 1 1 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 71 72 73 74 75 76 77 78 79 IAtWgt= 27 1 12 16 16 12 1 1 1 AtmWgt= 26.9815413 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 5 1 0 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 NQMom= 14.6600000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 3.6415040 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri May 15 21:03:26 2015, MaxMem= 5426380800 cpu: 2.9 (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(1,66) 1.403 estimate D2E/DX2 ! ! R2 R(1,71) 1.7464 estimate D2E/DX2 ! ! R3 R(2,17) 1.4941 estimate D2E/DX2 ! ! R4 R(2,24) 1.5039 estimate D2E/DX2 ! ! R5 R(2,27) 1.5057 estimate D2E/DX2 ! ! R6 R(2,71) 2.0641 estimate D2E/DX2 ! ! R7 R(3,18) 1.4799 estimate D2E/DX2 ! ! R8 R(3,44) 1.4911 estimate D2E/DX2 ! ! R9 R(3,47) 1.4834 estimate D2E/DX2 ! ! R10 R(3,71) 2.2393 estimate D2E/DX2 ! ! R11 R(4,6) 1.3217 estimate D2E/DX2 ! ! R12 R(4,71) 1.8145 estimate D2E/DX2 ! ! R13 R(5,57) 1.336 estimate D2E/DX2 ! ! R14 R(5,71) 1.7825 estimate D2E/DX2 ! ! R15 R(6,7) 1.413 estimate D2E/DX2 ! ! R16 R(6,13) 1.407 estimate D2E/DX2 ! ! R17 R(7,8) 1.3891 estimate D2E/DX2 ! ! R18 R(7,14) 1.5041 estimate D2E/DX2 ! ! R19 R(8,9) 1.0893 estimate D2E/DX2 ! ! R20 R(8,10) 1.4004 estimate D2E/DX2 ! ! R21 R(10,11) 1.3905 estimate D2E/DX2 ! ! R22 R(10,20) 1.5093 estimate D2E/DX2 ! ! R23 R(11,12) 1.0895 estimate D2E/DX2 ! ! R24 R(11,13) 1.3971 estimate D2E/DX2 ! ! R25 R(13,24) 1.5058 estimate D2E/DX2 ! ! R26 R(14,15) 1.0966 estimate D2E/DX2 ! ! R27 R(14,16) 1.0944 estimate D2E/DX2 ! ! R28 R(14,19) 1.0959 estimate D2E/DX2 ! ! R29 R(17,18) 1.5286 estimate D2E/DX2 ! ! R30 R(17,33) 1.5313 estimate D2E/DX2 ! ! R31 R(17,36) 1.0933 estimate D2E/DX2 ! ! R32 R(18,37) 1.1029 estimate D2E/DX2 ! ! R33 R(18,38) 1.5306 estimate D2E/DX2 ! ! R34 R(20,21) 1.0973 estimate D2E/DX2 ! ! R35 R(20,22) 1.0955 estimate D2E/DX2 ! ! R36 R(20,23) 1.0949 estimate D2E/DX2 ! ! R37 R(24,25) 1.0977 estimate D2E/DX2 ! ! R38 R(24,26) 1.0979 estimate D2E/DX2 ! ! R39 R(27,28) 1.0903 estimate D2E/DX2 ! ! R40 R(27,29) 1.0922 estimate D2E/DX2 ! ! R41 R(27,30) 1.5398 estimate D2E/DX2 ! ! R42 R(29,74) 1.1993 estimate D2E/DX2 ! ! R43 R(30,31) 1.0924 estimate D2E/DX2 ! ! R44 R(30,32) 1.0929 estimate D2E/DX2 ! ! R45 R(30,33) 1.5358 estimate D2E/DX2 ! ! R46 R(33,34) 1.0943 estimate D2E/DX2 ! ! R47 R(33,35) 1.0935 estimate D2E/DX2 ! ! R48 R(38,39) 1.0906 estimate D2E/DX2 ! ! R49 R(38,40) 1.0932 estimate D2E/DX2 ! ! R50 R(38,41) 1.5356 estimate D2E/DX2 ! ! R51 R(41,42) 1.0908 estimate D2E/DX2 ! ! R52 R(41,43) 1.0941 estimate D2E/DX2 ! ! R53 R(41,44) 1.5382 estimate D2E/DX2 ! ! R54 R(44,45) 1.0976 estimate D2E/DX2 ! ! R55 R(44,46) 1.0892 estimate D2E/DX2 ! ! R56 R(47,48) 1.1001 estimate D2E/DX2 ! ! R57 R(47,49) 1.0959 estimate D2E/DX2 ! ! R58 R(47,50) 1.4999 estimate D2E/DX2 ! ! R59 R(50,51) 1.3942 estimate D2E/DX2 ! ! R60 R(50,57) 1.3996 estimate D2E/DX2 ! ! R61 R(51,52) 1.0891 estimate D2E/DX2 ! ! R62 R(51,53) 1.3926 estimate D2E/DX2 ! ! R63 R(53,54) 1.4002 estimate D2E/DX2 ! ! R64 R(53,58) 1.5094 estimate D2E/DX2 ! ! R65 R(54,55) 1.0892 estimate D2E/DX2 ! ! R66 R(54,56) 1.3918 estimate D2E/DX2 ! ! R67 R(56,57) 1.4072 estimate D2E/DX2 ! ! R68 R(56,62) 1.5042 estimate D2E/DX2 ! ! R69 R(58,59) 1.0961 estimate D2E/DX2 ! ! R70 R(58,60) 1.0946 estimate D2E/DX2 ! ! R71 R(58,61) 1.0967 estimate D2E/DX2 ! ! R72 R(62,63) 1.0962 estimate D2E/DX2 ! ! R73 R(62,64) 1.0958 estimate D2E/DX2 ! ! R74 R(62,65) 1.0943 estimate D2E/DX2 ! ! R75 R(66,67) 1.5279 estimate D2E/DX2 ! ! R76 R(66,72) 1.07 estimate D2E/DX2 ! ! R77 R(66,73) 1.54 estimate D2E/DX2 ! ! R78 R(67,68) 1.0972 estimate D2E/DX2 ! ! R79 R(67,69) 1.0952 estimate D2E/DX2 ! ! R80 R(67,70) 1.0967 estimate D2E/DX2 ! ! R81 R(71,74) 2.0088 estimate D2E/DX2 ! ! R82 R(73,74) 1.2303 estimate D2E/DX2 ! ! R83 R(73,75) 1.357 estimate D2E/DX2 ! ! R84 R(75,76) 1.43 estimate D2E/DX2 ! ! R85 R(76,77) 1.07 estimate D2E/DX2 ! ! R86 R(76,78) 1.07 estimate D2E/DX2 ! ! R87 R(76,79) 1.07 estimate D2E/DX2 ! ! A1 A(66,1,71) 118.6 estimate D2E/DX2 ! ! A2 A(17,2,24) 108.9567 estimate D2E/DX2 ! ! A3 A(17,2,27) 106.5302 estimate D2E/DX2 ! ! A4 A(17,2,71) 114.2228 estimate D2E/DX2 ! ! A5 A(24,2,27) 111.6314 estimate D2E/DX2 ! ! A6 A(24,2,71) 105.4475 estimate D2E/DX2 ! ! A7 A(27,2,71) 110.1432 estimate D2E/DX2 ! ! A8 A(18,3,44) 105.5829 estimate D2E/DX2 ! ! A9 A(18,3,47) 112.0568 estimate D2E/DX2 ! ! A10 A(18,3,71) 105.6427 estimate D2E/DX2 ! ! A11 A(44,3,47) 110.5091 estimate D2E/DX2 ! ! A12 A(44,3,71) 114.056 estimate D2E/DX2 ! ! A13 A(47,3,71) 108.9172 estimate D2E/DX2 ! ! A14 A(6,4,71) 131.8625 estimate D2E/DX2 ! ! A15 A(57,5,71) 129.8698 estimate D2E/DX2 ! ! A16 A(4,6,7) 119.1607 estimate D2E/DX2 ! ! A17 A(4,6,13) 121.8623 estimate D2E/DX2 ! ! A18 A(7,6,13) 118.9361 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.2115 estimate D2E/DX2 ! ! A20 A(6,7,14) 118.6183 estimate D2E/DX2 ! ! A21 A(8,7,14) 122.1699 estimate D2E/DX2 ! ! A22 A(7,8,9) 118.5081 estimate D2E/DX2 ! ! A23 A(7,8,10) 122.5862 estimate D2E/DX2 ! ! A24 A(9,8,10) 118.9042 estimate D2E/DX2 ! ! A25 A(8,10,11) 117.4673 estimate D2E/DX2 ! ! A26 A(8,10,20) 121.0246 estimate D2E/DX2 ! ! A27 A(11,10,20) 121.5049 estimate D2E/DX2 ! ! A28 A(10,11,12) 119.4347 estimate D2E/DX2 ! ! A29 A(10,11,13) 121.7265 estimate D2E/DX2 ! ! A30 A(12,11,13) 118.8386 estimate D2E/DX2 ! ! A31 A(6,13,11) 120.0598 estimate D2E/DX2 ! ! A32 A(6,13,24) 120.5653 estimate D2E/DX2 ! ! A33 A(11,13,24) 119.3683 estimate D2E/DX2 ! ! A34 A(7,14,15) 111.1678 estimate D2E/DX2 ! ! A35 A(7,14,16) 111.1546 estimate D2E/DX2 ! ! A36 A(7,14,19) 110.9706 estimate D2E/DX2 ! ! A37 A(15,14,16) 108.4253 estimate D2E/DX2 ! ! A38 A(15,14,19) 106.3799 estimate D2E/DX2 ! ! A39 A(16,14,19) 108.5736 estimate D2E/DX2 ! ! A40 A(2,17,18) 110.5125 estimate D2E/DX2 ! ! A41 A(2,17,33) 105.8335 estimate D2E/DX2 ! ! A42 A(2,17,36) 107.4187 estimate D2E/DX2 ! ! A43 A(18,17,33) 114.9441 estimate D2E/DX2 ! ! A44 A(18,17,36) 107.6818 estimate D2E/DX2 ! ! A45 A(33,17,36) 110.2262 estimate D2E/DX2 ! ! A46 A(3,18,17) 109.3825 estimate D2E/DX2 ! ! A47 A(3,18,37) 109.3968 estimate D2E/DX2 ! ! A48 A(3,18,38) 103.6141 estimate D2E/DX2 ! ! A49 A(17,18,37) 107.2742 estimate D2E/DX2 ! ! A50 A(17,18,38) 118.3586 estimate D2E/DX2 ! ! A51 A(37,18,38) 108.5925 estimate D2E/DX2 ! ! A52 A(10,20,21) 111.4625 estimate D2E/DX2 ! ! A53 A(10,20,22) 111.3391 estimate D2E/DX2 ! ! A54 A(10,20,23) 111.3345 estimate D2E/DX2 ! ! A55 A(21,20,22) 107.2172 estimate D2E/DX2 ! ! A56 A(21,20,23) 107.4216 estimate D2E/DX2 ! ! A57 A(22,20,23) 107.8556 estimate D2E/DX2 ! ! A58 A(2,24,13) 114.4814 estimate D2E/DX2 ! ! A59 A(2,24,25) 105.863 estimate D2E/DX2 ! ! A60 A(2,24,26) 108.8843 estimate D2E/DX2 ! ! A61 A(13,24,25) 110.5568 estimate D2E/DX2 ! ! A62 A(13,24,26) 109.4102 estimate D2E/DX2 ! ! A63 A(25,24,26) 107.3687 estimate D2E/DX2 ! ! A64 A(2,27,28) 108.2398 estimate D2E/DX2 ! ! A65 A(2,27,29) 108.7379 estimate D2E/DX2 ! ! A66 A(2,27,30) 107.8206 estimate D2E/DX2 ! ! A67 A(28,27,29) 107.2045 estimate D2E/DX2 ! ! A68 A(28,27,30) 112.6733 estimate D2E/DX2 ! ! A69 A(29,27,30) 112.0478 estimate D2E/DX2 ! ! A70 A(27,29,74) 123.8088 estimate D2E/DX2 ! ! A71 A(27,30,31) 111.2619 estimate D2E/DX2 ! ! A72 A(27,30,32) 110.392 estimate D2E/DX2 ! ! A73 A(27,30,33) 105.4598 estimate D2E/DX2 ! ! A74 A(31,30,32) 107.2811 estimate D2E/DX2 ! ! A75 A(31,30,33) 111.4973 estimate D2E/DX2 ! ! A76 A(32,30,33) 111.0015 estimate D2E/DX2 ! ! A77 A(17,33,30) 104.809 estimate D2E/DX2 ! ! A78 A(17,33,34) 109.5136 estimate D2E/DX2 ! ! A79 A(17,33,35) 111.8198 estimate D2E/DX2 ! ! A80 A(30,33,34) 110.573 estimate D2E/DX2 ! ! A81 A(30,33,35) 112.9229 estimate D2E/DX2 ! ! A82 A(34,33,35) 107.2114 estimate D2E/DX2 ! ! A83 A(18,38,39) 110.8393 estimate D2E/DX2 ! ! A84 A(18,38,40) 111.5154 estimate D2E/DX2 ! ! A85 A(18,38,41) 103.599 estimate D2E/DX2 ! ! A86 A(39,38,40) 108.6948 estimate D2E/DX2 ! ! A87 A(39,38,41) 108.8252 estimate D2E/DX2 ! ! A88 A(40,38,41) 113.2902 estimate D2E/DX2 ! ! A89 A(38,41,42) 110.8264 estimate D2E/DX2 ! ! A90 A(38,41,43) 111.018 estimate D2E/DX2 ! ! A91 A(38,41,44) 105.2343 estimate D2E/DX2 ! ! A92 A(42,41,43) 108.3776 estimate D2E/DX2 ! ! A93 A(42,41,44) 111.2008 estimate D2E/DX2 ! ! A94 A(43,41,44) 110.1883 estimate D2E/DX2 ! ! A95 A(3,44,41) 106.5072 estimate D2E/DX2 ! ! A96 A(3,44,45) 108.6375 estimate D2E/DX2 ! ! A97 A(3,44,46) 109.2529 estimate D2E/DX2 ! ! A98 A(41,44,45) 110.8737 estimate D2E/DX2 ! ! A99 A(41,44,46) 112.9623 estimate D2E/DX2 ! ! A100 A(45,44,46) 108.5093 estimate D2E/DX2 ! ! A101 A(3,47,48) 109.2214 estimate D2E/DX2 ! ! A102 A(3,47,49) 108.1076 estimate D2E/DX2 ! ! A103 A(3,47,50) 111.5314 estimate D2E/DX2 ! ! A104 A(48,47,49) 107.5919 estimate D2E/DX2 ! ! A105 A(48,47,50) 110.9513 estimate D2E/DX2 ! ! A106 A(49,47,50) 109.3149 estimate D2E/DX2 ! ! A107 A(47,50,51) 122.8492 estimate D2E/DX2 ! ! A108 A(47,50,57) 116.957 estimate D2E/DX2 ! ! A109 A(51,50,57) 120.1937 estimate D2E/DX2 ! ! A110 A(50,51,52) 119.1626 estimate D2E/DX2 ! ! A111 A(50,51,53) 121.0789 estimate D2E/DX2 ! ! A112 A(52,51,53) 119.7584 estimate D2E/DX2 ! ! A113 A(51,53,54) 117.8282 estimate D2E/DX2 ! ! A114 A(51,53,58) 121.516 estimate D2E/DX2 ! ! A115 A(54,53,58) 120.6535 estimate D2E/DX2 ! ! A116 A(53,54,55) 118.8714 estimate D2E/DX2 ! ! A117 A(53,54,56) 122.6242 estimate D2E/DX2 ! ! A118 A(55,54,56) 118.504 estimate D2E/DX2 ! ! A119 A(54,56,57) 118.421 estimate D2E/DX2 ! ! A120 A(54,56,62) 122.4129 estimate D2E/DX2 ! ! A121 A(57,56,62) 119.1654 estimate D2E/DX2 ! ! A122 A(5,57,50) 120.2828 estimate D2E/DX2 ! ! A123 A(5,57,56) 119.8644 estimate D2E/DX2 ! ! A124 A(50,57,56) 119.8516 estimate D2E/DX2 ! ! A125 A(53,58,59) 111.4057 estimate D2E/DX2 ! ! A126 A(53,58,60) 111.2671 estimate D2E/DX2 ! ! A127 A(53,58,61) 111.3733 estimate D2E/DX2 ! ! A128 A(59,58,60) 107.7563 estimate D2E/DX2 ! ! A129 A(59,58,61) 107.1569 estimate D2E/DX2 ! ! A130 A(60,58,61) 107.6773 estimate D2E/DX2 ! ! A131 A(56,62,63) 110.9243 estimate D2E/DX2 ! ! A132 A(56,62,64) 111.0808 estimate D2E/DX2 ! ! A133 A(56,62,65) 111.178 estimate D2E/DX2 ! ! A134 A(63,62,64) 106.4685 estimate D2E/DX2 ! ! A135 A(63,62,65) 108.4829 estimate D2E/DX2 ! ! A136 A(64,62,65) 108.5426 estimate D2E/DX2 ! ! A137 A(1,66,67) 110.5712 estimate D2E/DX2 ! ! A138 A(1,66,72) 108.5043 estimate D2E/DX2 ! ! A139 A(1,66,73) 109.743 estimate D2E/DX2 ! ! A140 A(67,66,72) 111.8251 estimate D2E/DX2 ! ! A141 A(67,66,73) 107.7108 estimate D2E/DX2 ! ! A142 A(72,66,73) 108.4503 estimate D2E/DX2 ! ! A143 A(66,67,68) 110.0423 estimate D2E/DX2 ! ! A144 A(66,67,69) 109.9143 estimate D2E/DX2 ! ! A145 A(66,67,70) 111.2752 estimate D2E/DX2 ! ! A146 A(68,67,69) 108.6237 estimate D2E/DX2 ! ! A147 A(68,67,70) 108.5641 estimate D2E/DX2 ! ! A148 A(69,67,70) 108.3571 estimate D2E/DX2 ! ! A149 A(1,71,2) 148.4151 estimate D2E/DX2 ! ! A150 A(1,71,3) 85.925 estimate D2E/DX2 ! ! A151 A(1,71,4) 105.7416 estimate D2E/DX2 ! ! A152 A(1,71,5) 90.0 estimate D2E/DX2 ! ! A153 A(1,71,74) 83.5283 estimate D2E/DX2 ! ! A154 A(2,71,3) 80.4356 estimate D2E/DX2 ! ! A155 A(2,71,4) 87.6748 estimate D2E/DX2 ! ! A156 A(2,71,5) 117.6622 estimate D2E/DX2 ! ! A157 A(2,71,74) 68.575 estimate D2E/DX2 ! ! A158 A(3,71,5) 88.1442 estimate D2E/DX2 ! ! A159 A(3,71,74) 91.3849 estimate D2E/DX2 ! ! A160 A(4,71,5) 95.1671 estimate D2E/DX2 ! ! A161 A(4,71,74) 86.6229 estimate D2E/DX2 ! ! A162 A(66,73,74) 113.35 estimate D2E/DX2 ! ! A163 A(66,73,75) 112.2947 estimate D2E/DX2 ! ! A164 A(74,73,75) 134.3553 estimate D2E/DX2 ! ! A165 A(29,74,71) 116.0324 estimate D2E/DX2 ! ! A166 A(29,74,73) 126.6062 estimate D2E/DX2 ! ! A167 A(71,74,73) 114.7787 estimate D2E/DX2 ! ! A168 A(73,75,76) 110.6079 estimate D2E/DX2 ! ! A169 A(75,76,77) 109.4712 estimate D2E/DX2 ! ! A170 A(75,76,78) 109.4712 estimate D2E/DX2 ! ! A171 A(75,76,79) 109.4712 estimate D2E/DX2 ! ! A172 A(77,76,78) 109.4713 estimate D2E/DX2 ! ! A173 A(77,76,79) 109.4712 estimate D2E/DX2 ! ! A174 A(78,76,79) 109.4712 estimate D2E/DX2 ! ! A175 L(3,71,4,1,-1) 191.6666 estimate D2E/DX2 ! ! A176 L(5,71,74,1,-1) 173.5283 estimate D2E/DX2 ! ! A177 L(3,71,4,1,-2) 183.5085 estimate D2E/DX2 ! ! A178 L(5,71,74,1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(71,1,66,67) -118.6802 estimate D2E/DX2 ! ! D2 D(71,1,66,72) 118.3396 estimate D2E/DX2 ! ! D3 D(71,1,66,73) 0.0 estimate D2E/DX2 ! ! D4 D(66,1,71,2) -27.5767 estimate D2E/DX2 ! ! D5 D(66,1,71,3) -91.8605 estimate D2E/DX2 ! ! D6 D(66,1,71,4) 84.631 estimate D2E/DX2 ! ! D7 D(66,1,71,5) 180.0 estimate D2E/DX2 ! ! D8 D(66,1,71,74) 0.0 estimate D2E/DX2 ! ! D9 D(24,2,17,18) 142.8183 estimate D2E/DX2 ! ! D10 D(24,2,17,33) -92.1417 estimate D2E/DX2 ! ! D11 D(24,2,17,36) 25.608 estimate D2E/DX2 ! ! D12 D(27,2,17,18) -96.6164 estimate D2E/DX2 ! ! D13 D(27,2,17,33) 28.4235 estimate D2E/DX2 ! ! D14 D(27,2,17,36) 146.1732 estimate D2E/DX2 ! ! D15 D(71,2,17,18) 25.2147 estimate D2E/DX2 ! ! D16 D(71,2,17,33) 150.2547 estimate D2E/DX2 ! ! D17 D(71,2,17,36) -91.9956 estimate D2E/DX2 ! ! D18 D(17,2,24,13) 170.4354 estimate D2E/DX2 ! ! D19 D(17,2,24,25) -67.5262 estimate D2E/DX2 ! ! D20 D(17,2,24,26) 47.6368 estimate D2E/DX2 ! ! D21 D(27,2,24,13) 53.0586 estimate D2E/DX2 ! ! D22 D(27,2,24,25) 175.0969 estimate D2E/DX2 ! ! D23 D(27,2,24,26) -69.74 estimate D2E/DX2 ! ! D24 D(71,2,24,13) -66.5405 estimate D2E/DX2 ! ! D25 D(71,2,24,25) 55.4978 estimate D2E/DX2 ! ! D26 D(71,2,24,26) 170.6609 estimate D2E/DX2 ! ! D27 D(17,2,27,28) -136.7157 estimate D2E/DX2 ! ! D28 D(17,2,27,29) 107.1387 estimate D2E/DX2 ! ! D29 D(17,2,27,30) -14.5573 estimate D2E/DX2 ! ! D30 D(24,2,27,28) -17.8849 estimate D2E/DX2 ! ! D31 D(24,2,27,29) -134.0304 estimate D2E/DX2 ! ! D32 D(24,2,27,30) 104.2735 estimate D2E/DX2 ! ! D33 D(71,2,27,28) 98.9014 estimate D2E/DX2 ! ! D34 D(71,2,27,29) -17.2441 estimate D2E/DX2 ! ! D35 D(71,2,27,30) -138.9401 estimate D2E/DX2 ! ! D36 D(17,2,71,1) -66.0674 estimate D2E/DX2 ! ! D37 D(17,2,71,3) -0.3755 estimate D2E/DX2 ! ! D38 D(17,2,71,4) 177.0369 estimate D2E/DX2 ! ! D39 D(17,2,71,5) 82.4206 estimate D2E/DX2 ! ! D40 D(17,2,71,74) -95.6799 estimate D2E/DX2 ! ! D41 D(24,2,71,1) 174.336 estimate D2E/DX2 ! ! D42 D(24,2,71,3) -119.9721 estimate D2E/DX2 ! ! D43 D(24,2,71,4) 57.4403 estimate D2E/DX2 ! ! D44 D(24,2,71,5) -37.176 estimate D2E/DX2 ! ! D45 D(24,2,71,74) 144.7235 estimate D2E/DX2 ! ! D46 D(27,2,71,1) 53.7568 estimate D2E/DX2 ! ! D47 D(27,2,71,3) 119.4487 estimate D2E/DX2 ! ! D48 D(27,2,71,4) -63.139 estimate D2E/DX2 ! ! D49 D(27,2,71,5) -157.7553 estimate D2E/DX2 ! ! D50 D(27,2,71,74) 24.1443 estimate D2E/DX2 ! ! D51 D(44,3,18,17) 165.8857 estimate D2E/DX2 ! ! D52 D(44,3,18,37) -76.8821 estimate D2E/DX2 ! ! D53 D(44,3,18,38) 38.78 estimate D2E/DX2 ! ! D54 D(47,3,18,17) -73.7533 estimate D2E/DX2 ! ! D55 D(47,3,18,37) 43.4789 estimate D2E/DX2 ! ! D56 D(47,3,18,38) 159.1411 estimate D2E/DX2 ! ! D57 D(71,3,18,17) 44.7175 estimate D2E/DX2 ! ! D58 D(71,3,18,37) 161.9497 estimate D2E/DX2 ! ! D59 D(71,3,18,38) -82.3881 estimate D2E/DX2 ! ! D60 D(18,3,44,41) -25.0219 estimate D2E/DX2 ! ! D61 D(18,3,44,45) 94.4595 estimate D2E/DX2 ! ! D62 D(18,3,44,46) -147.3325 estimate D2E/DX2 ! ! D63 D(47,3,44,41) -146.3918 estimate D2E/DX2 ! ! D64 D(47,3,44,45) -26.9103 estimate D2E/DX2 ! ! D65 D(47,3,44,46) 91.2977 estimate D2E/DX2 ! ! D66 D(71,3,44,41) 90.512 estimate D2E/DX2 ! ! D67 D(71,3,44,45) -150.0065 estimate D2E/DX2 ! ! D68 D(71,3,44,46) -31.7985 estimate D2E/DX2 ! ! D69 D(18,3,47,48) -56.9069 estimate D2E/DX2 ! ! D70 D(18,3,47,49) 59.8859 estimate D2E/DX2 ! ! D71 D(18,3,47,50) -179.9078 estimate D2E/DX2 ! ! D72 D(44,3,47,48) 60.5464 estimate D2E/DX2 ! ! D73 D(44,3,47,49) 177.3392 estimate D2E/DX2 ! ! D74 D(44,3,47,50) -62.4545 estimate D2E/DX2 ! ! D75 D(71,3,47,48) -173.4199 estimate D2E/DX2 ! ! D76 D(71,3,47,49) -56.6271 estimate D2E/DX2 ! ! D77 D(71,3,47,50) 63.5792 estimate D2E/DX2 ! ! D78 D(18,3,71,1) 126.7634 estimate D2E/DX2 ! ! D79 D(18,3,71,2) -24.6467 estimate D2E/DX2 ! ! D80 D(18,3,71,5) -143.1044 estimate D2E/DX2 ! ! D81 D(18,3,71,74) 43.3528 estimate D2E/DX2 ! ! D82 D(44,3,71,1) 11.2644 estimate D2E/DX2 ! ! D83 D(44,3,71,2) -140.1457 estimate D2E/DX2 ! ! D84 D(44,3,71,5) 101.3967 estimate D2E/DX2 ! ! D85 D(44,3,71,74) -72.1462 estimate D2E/DX2 ! ! D86 D(47,3,71,1) -112.6928 estimate D2E/DX2 ! ! D87 D(47,3,71,2) 95.8971 estimate D2E/DX2 ! ! D88 D(47,3,71,5) -22.5605 estimate D2E/DX2 ! ! D89 D(47,3,71,74) 163.8966 estimate D2E/DX2 ! ! D90 D(71,4,6,7) -169.3145 estimate D2E/DX2 ! ! D91 D(71,4,6,13) 13.0347 estimate D2E/DX2 ! ! D92 D(6,4,71,1) 172.119 estimate D2E/DX2 ! ! D93 D(6,4,71,2) -36.9137 estimate D2E/DX2 ! ! D94 D(6,4,71,5) 80.6584 estimate D2E/DX2 ! ! D95 D(6,4,71,74) -105.5784 estimate D2E/DX2 ! ! D96 D(71,5,57,50) 51.6381 estimate D2E/DX2 ! ! D97 D(71,5,57,56) -128.7652 estimate D2E/DX2 ! ! D98 D(57,5,71,1) 52.4632 estimate D2E/DX2 ! ! D99 D(57,5,71,2) -111.6488 estimate D2E/DX2 ! ! D100 D(57,5,71,3) -33.4597 estimate D2E/DX2 ! ! D101 D(57,5,71,4) 158.2707 estimate D2E/DX2 ! ! D102 D(4,6,7,8) -177.9577 estimate D2E/DX2 ! ! D103 D(4,6,7,14) 1.8587 estimate D2E/DX2 ! ! D104 D(13,6,7,8) -0.2375 estimate D2E/DX2 ! ! D105 D(13,6,7,14) 179.579 estimate D2E/DX2 ! ! D106 D(4,6,13,11) 176.9883 estimate D2E/DX2 ! ! D107 D(4,6,13,24) -3.947 estimate D2E/DX2 ! ! D108 D(7,6,13,11) -0.6676 estimate D2E/DX2 ! ! D109 D(7,6,13,24) 178.3971 estimate D2E/DX2 ! ! D110 D(6,7,8,9) -179.9056 estimate D2E/DX2 ! ! D111 D(6,7,8,10) 0.5337 estimate D2E/DX2 ! ! D112 D(14,7,8,9) 0.2848 estimate D2E/DX2 ! ! D113 D(14,7,8,10) -179.2759 estimate D2E/DX2 ! ! D114 D(6,7,14,15) -61.6072 estimate D2E/DX2 ! ! D115 D(6,7,14,16) 177.5109 estimate D2E/DX2 ! ! D116 D(6,7,14,19) 56.575 estimate D2E/DX2 ! ! D117 D(8,7,14,15) 118.2036 estimate D2E/DX2 ! ! D118 D(8,7,14,16) -2.6784 estimate D2E/DX2 ! ! D119 D(8,7,14,19) -123.6143 estimate D2E/DX2 ! ! D120 D(7,8,10,11) 0.0902 estimate D2E/DX2 ! ! D121 D(7,8,10,20) -179.2716 estimate D2E/DX2 ! ! D122 D(9,8,10,11) -179.4689 estimate D2E/DX2 ! ! D123 D(9,8,10,20) 1.1693 estimate D2E/DX2 ! ! D124 D(8,10,11,12) 179.1142 estimate D2E/DX2 ! ! D125 D(8,10,11,13) -1.0293 estimate D2E/DX2 ! ! D126 D(20,10,11,12) -1.5274 estimate D2E/DX2 ! ! D127 D(20,10,11,13) 178.3292 estimate D2E/DX2 ! ! D128 D(8,10,20,21) 80.5625 estimate D2E/DX2 ! ! D129 D(8,10,20,22) -39.1108 estimate D2E/DX2 ! ! D130 D(8,10,20,23) -159.5081 estimate D2E/DX2 ! ! D131 D(11,10,20,21) -98.7733 estimate D2E/DX2 ! ! D132 D(11,10,20,22) 141.5534 estimate D2E/DX2 ! ! D133 D(11,10,20,23) 21.1562 estimate D2E/DX2 ! ! D134 D(10,11,13,6) 1.333 estimate D2E/DX2 ! ! D135 D(10,11,13,24) -177.7429 estimate D2E/DX2 ! ! D136 D(12,11,13,6) -178.8096 estimate D2E/DX2 ! ! D137 D(12,11,13,24) 2.1145 estimate D2E/DX2 ! ! D138 D(6,13,24,2) 37.5435 estimate D2E/DX2 ! ! D139 D(6,13,24,25) -81.8972 estimate D2E/DX2 ! ! D140 D(6,13,24,26) 160.0573 estimate D2E/DX2 ! ! D141 D(11,13,24,2) -143.3853 estimate D2E/DX2 ! ! D142 D(11,13,24,25) 97.1739 estimate D2E/DX2 ! ! D143 D(11,13,24,26) -20.8716 estimate D2E/DX2 ! ! D144 D(2,17,18,3) -47.5579 estimate D2E/DX2 ! ! D145 D(2,17,18,37) -166.119 estimate D2E/DX2 ! ! D146 D(2,17,18,38) 70.7003 estimate D2E/DX2 ! ! D147 D(33,17,18,3) -167.2475 estimate D2E/DX2 ! ! D148 D(33,17,18,37) 74.1915 estimate D2E/DX2 ! ! D149 D(33,17,18,38) -48.9892 estimate D2E/DX2 ! ! D150 D(36,17,18,3) 69.49 estimate D2E/DX2 ! ! D151 D(36,17,18,37) -49.071 estimate D2E/DX2 ! ! D152 D(36,17,18,38) -172.2517 estimate D2E/DX2 ! ! D153 D(2,17,33,30) -31.248 estimate D2E/DX2 ! ! D154 D(2,17,33,34) 87.3928 estimate D2E/DX2 ! ! D155 D(2,17,33,35) -153.919 estimate D2E/DX2 ! ! D156 D(18,17,33,30) 91.0019 estimate D2E/DX2 ! ! D157 D(18,17,33,34) -150.3574 estimate D2E/DX2 ! ! D158 D(18,17,33,35) -31.6692 estimate D2E/DX2 ! ! D159 D(36,17,33,30) -147.1032 estimate D2E/DX2 ! ! D160 D(36,17,33,34) -28.4625 estimate D2E/DX2 ! ! D161 D(36,17,33,35) 90.2257 estimate D2E/DX2 ! ! D162 D(3,18,38,39) 79.3971 estimate D2E/DX2 ! ! D163 D(3,18,38,40) -159.3572 estimate D2E/DX2 ! ! D164 D(3,18,38,41) -37.1741 estimate D2E/DX2 ! ! D165 D(17,18,38,39) -41.8519 estimate D2E/DX2 ! ! D166 D(17,18,38,40) 79.3939 estimate D2E/DX2 ! ! D167 D(17,18,38,41) -158.423 estimate D2E/DX2 ! ! D168 D(37,18,38,39) -164.3718 estimate D2E/DX2 ! ! D169 D(37,18,38,40) -43.126 estimate D2E/DX2 ! ! D170 D(37,18,38,41) 79.057 estimate D2E/DX2 ! ! D171 D(2,27,29,74) -10.7606 estimate D2E/DX2 ! ! D172 D(28,27,29,74) -127.5703 estimate D2E/DX2 ! ! D173 D(30,27,29,74) 108.3204 estimate D2E/DX2 ! ! D174 D(2,27,30,31) -125.8965 estimate D2E/DX2 ! ! D175 D(2,27,30,32) 115.1094 estimate D2E/DX2 ! ! D176 D(2,27,30,33) -4.8587 estimate D2E/DX2 ! ! D177 D(28,27,30,31) -6.5166 estimate D2E/DX2 ! ! D178 D(28,27,30,32) -125.5106 estimate D2E/DX2 ! ! D179 D(28,27,30,33) 114.5213 estimate D2E/DX2 ! ! D180 D(29,27,30,31) 114.4837 estimate D2E/DX2 ! ! D181 D(29,27,30,32) -4.5104 estimate D2E/DX2 ! ! D182 D(29,27,30,33) -124.4785 estimate D2E/DX2 ! ! D183 D(27,29,74,71) 36.249 estimate D2E/DX2 ! ! D184 D(27,29,74,73) -163.039 estimate D2E/DX2 ! ! D185 D(27,30,33,17) 21.8231 estimate D2E/DX2 ! ! D186 D(27,30,33,34) -96.0993 estimate D2E/DX2 ! ! D187 D(27,30,33,35) 143.7763 estimate D2E/DX2 ! ! D188 D(31,30,33,17) 142.7073 estimate D2E/DX2 ! ! D189 D(31,30,33,34) 24.7849 estimate D2E/DX2 ! ! D190 D(31,30,33,35) -95.3395 estimate D2E/DX2 ! ! D191 D(32,30,33,17) -97.7424 estimate D2E/DX2 ! ! D192 D(32,30,33,34) 144.3352 estimate D2E/DX2 ! ! D193 D(32,30,33,35) 24.2108 estimate D2E/DX2 ! ! D194 D(18,38,41,42) 141.922 estimate D2E/DX2 ! ! D195 D(18,38,41,43) -97.5796 estimate D2E/DX2 ! ! D196 D(18,38,41,44) 21.617 estimate D2E/DX2 ! ! D197 D(39,38,41,42) 23.9419 estimate D2E/DX2 ! ! D198 D(39,38,41,43) 144.4403 estimate D2E/DX2 ! ! D199 D(39,38,41,44) -96.3632 estimate D2E/DX2 ! ! D200 D(40,38,41,42) -97.0848 estimate D2E/DX2 ! ! D201 D(40,38,41,43) 23.4136 estimate D2E/DX2 ! ! D202 D(40,38,41,44) 142.6102 estimate D2E/DX2 ! ! D203 D(38,41,44,3) 1.4388 estimate D2E/DX2 ! ! D204 D(38,41,44,45) -116.5786 estimate D2E/DX2 ! ! D205 D(38,41,44,46) 121.3775 estimate D2E/DX2 ! ! D206 D(42,41,44,3) -118.619 estimate D2E/DX2 ! ! D207 D(42,41,44,45) 123.3636 estimate D2E/DX2 ! ! D208 D(42,41,44,46) 1.3197 estimate D2E/DX2 ! ! D209 D(43,41,44,3) 121.1873 estimate D2E/DX2 ! ! D210 D(43,41,44,45) 3.1698 estimate D2E/DX2 ! ! D211 D(43,41,44,46) -118.874 estimate D2E/DX2 ! ! D212 D(3,47,50,51) 121.7778 estimate D2E/DX2 ! ! D213 D(3,47,50,57) -58.1093 estimate D2E/DX2 ! ! D214 D(48,47,50,51) -0.2303 estimate D2E/DX2 ! ! D215 D(48,47,50,57) 179.8826 estimate D2E/DX2 ! ! D216 D(49,47,50,51) -118.7285 estimate D2E/DX2 ! ! D217 D(49,47,50,57) 61.3844 estimate D2E/DX2 ! ! D218 D(47,50,51,52) 0.0515 estimate D2E/DX2 ! ! D219 D(47,50,51,53) 179.9469 estimate D2E/DX2 ! ! D220 D(57,50,51,52) 179.935 estimate D2E/DX2 ! ! D221 D(57,50,51,53) -0.1695 estimate D2E/DX2 ! ! D222 D(47,50,57,5) -0.8053 estimate D2E/DX2 ! ! D223 D(47,50,57,56) 179.5979 estimate D2E/DX2 ! ! D224 D(51,50,57,5) 179.3045 estimate D2E/DX2 ! ! D225 D(51,50,57,56) -0.2923 estimate D2E/DX2 ! ! D226 D(50,51,53,54) 0.3824 estimate D2E/DX2 ! ! D227 D(50,51,53,58) 179.8352 estimate D2E/DX2 ! ! D228 D(52,51,53,54) -179.7228 estimate D2E/DX2 ! ! D229 D(52,51,53,58) -0.2699 estimate D2E/DX2 ! ! D230 D(51,53,54,55) 179.6043 estimate D2E/DX2 ! ! D231 D(51,53,54,56) -0.1433 estimate D2E/DX2 ! ! D232 D(58,53,54,55) 0.1465 estimate D2E/DX2 ! ! D233 D(58,53,54,56) -179.6011 estimate D2E/DX2 ! ! D234 D(51,53,58,59) 126.1744 estimate D2E/DX2 ! ! D235 D(51,53,58,60) 5.904 estimate D2E/DX2 ! ! D236 D(51,53,58,61) -114.2441 estimate D2E/DX2 ! ! D237 D(54,53,58,59) -54.3881 estimate D2E/DX2 ! ! D238 D(54,53,58,60) -174.6585 estimate D2E/DX2 ! ! D239 D(54,53,58,61) 65.1934 estimate D2E/DX2 ! ! D240 D(53,54,56,57) -0.3042 estimate D2E/DX2 ! ! D241 D(53,54,56,62) 179.3817 estimate D2E/DX2 ! ! D242 D(55,54,56,57) 179.9473 estimate D2E/DX2 ! ! D243 D(55,54,56,62) -0.3668 estimate D2E/DX2 ! ! D244 D(54,56,57,5) -179.0799 estimate D2E/DX2 ! ! D245 D(54,56,57,50) 0.5186 estimate D2E/DX2 ! ! D246 D(62,56,57,5) 1.2238 estimate D2E/DX2 ! ! D247 D(62,56,57,50) -179.1777 estimate D2E/DX2 ! ! D248 D(54,56,62,63) -120.7118 estimate D2E/DX2 ! ! D249 D(54,56,62,64) 121.0811 estimate D2E/DX2 ! ! D250 D(54,56,62,65) 0.0934 estimate D2E/DX2 ! ! D251 D(57,56,62,63) 58.9718 estimate D2E/DX2 ! ! D252 D(57,56,62,64) -59.2353 estimate D2E/DX2 ! ! D253 D(57,56,62,65) 179.777 estimate D2E/DX2 ! ! D254 D(1,66,67,68) -59.4719 estimate D2E/DX2 ! ! D255 D(1,66,67,69) 60.1134 estimate D2E/DX2 ! ! D256 D(1,66,67,70) -179.8514 estimate D2E/DX2 ! ! D257 D(72,66,67,68) 61.5567 estimate D2E/DX2 ! ! D258 D(72,66,67,69) -178.858 estimate D2E/DX2 ! ! D259 D(72,66,67,70) -58.8228 estimate D2E/DX2 ! ! D260 D(73,66,67,68) -179.3802 estimate D2E/DX2 ! ! D261 D(73,66,67,69) -59.7949 estimate D2E/DX2 ! ! D262 D(73,66,67,70) 60.2404 estimate D2E/DX2 ! ! D263 D(1,66,73,74) 0.0 estimate D2E/DX2 ! ! D264 D(1,66,73,75) -179.9969 estimate D2E/DX2 ! ! D265 D(67,66,73,74) 120.4312 estimate D2E/DX2 ! ! D266 D(67,66,73,75) -59.5657 estimate D2E/DX2 ! ! D267 D(72,66,73,74) -118.373 estimate D2E/DX2 ! ! D268 D(72,66,73,75) 61.6301 estimate D2E/DX2 ! ! D269 D(1,71,74,29) 163.0192 estimate D2E/DX2 ! ! D270 D(1,71,74,73) 0.0 estimate D2E/DX2 ! ! D271 D(2,71,74,29) -32.0786 estimate D2E/DX2 ! ! D272 D(2,71,74,73) 164.9022 estimate D2E/DX2 ! ! D273 D(3,71,74,29) -111.2407 estimate D2E/DX2 ! ! D274 D(3,71,74,73) 85.7401 estimate D2E/DX2 ! ! D275 D(4,71,74,29) 56.7466 estimate D2E/DX2 ! ! D276 D(4,71,74,73) -106.2726 estimate D2E/DX2 ! ! D277 D(66,73,74,29) -160.9192 estimate D2E/DX2 ! ! D278 D(66,73,74,71) 0.0 estimate D2E/DX2 ! ! D279 D(75,73,74,29) 19.0768 estimate D2E/DX2 ! ! D280 D(75,73,74,71) 179.996 estimate D2E/DX2 ! ! D281 D(66,73,75,76) 179.9996 estimate D2E/DX2 ! ! D282 D(74,73,75,76) 0.0036 estimate D2E/DX2 ! ! D283 D(73,75,76,77) 82.748 estimate D2E/DX2 ! ! D284 D(73,75,76,78) -157.2519 estimate D2E/DX2 ! ! D285 D(73,75,76,79) -37.2519 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 474 maximum allowed number of steps= 474. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 21:03:26 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 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 8 0 -1.133820 0.387512 1.599625 2 7 0 1.144594 0.671141 -1.260521 3 7 0 -1.601293 1.046127 -1.018798 4 8 0 1.371365 -0.798525 0.983965 5 8 0 -0.984666 -1.511299 -0.012632 6 6 0 2.407152 -1.409911 0.435954 7 6 0 3.288692 -2.144173 1.260754 8 6 0 4.401239 -2.751533 0.692392 9 1 0 5.072356 -3.316060 1.338595 10 6 0 4.696179 -2.658168 -0.673420 11 6 0 3.825653 -1.921008 -1.468637 12 1 0 4.032354 -1.815250 -2.533154 13 6 0 2.685503 -1.310966 -0.939694 14 6 0 2.989480 -2.237277 2.731825 15 1 0 2.996152 -1.246009 3.200797 16 1 0 3.722461 -2.867593 3.244838 17 6 0 0.435878 1.430857 -2.334232 18 6 0 -0.846065 2.059735 -1.788469 19 1 0 1.990321 -2.653558 2.903263 20 6 0 5.906318 -3.346055 -1.256702 21 1 0 5.714989 -4.411605 -1.435902 22 1 0 6.766459 -3.280126 -0.581427 23 1 0 6.195738 -2.899496 -2.213617 24 6 0 1.751941 -0.567992 -1.858348 25 1 0 0.907300 -1.206351 -2.148057 26 1 0 2.286043 -0.293986 -2.777553 27 6 0 2.197765 1.593808 -0.706698 28 1 0 3.117608 1.022951 -0.577039 29 1 0 1.883867 1.930068 0.283953 30 6 0 2.360992 2.767076 -1.690530 31 1 0 3.403150 2.886021 -1.995826 32 1 0 2.051404 3.703939 -1.220646 33 6 0 1.459494 2.426934 -2.886488 34 1 0 2.040115 1.950845 -3.682564 35 1 0 0.976977 3.307241 -3.320088 36 1 0 0.150418 0.713808 -3.108574 37 1 0 -1.446456 2.383901 -2.654969 38 6 0 -0.722292 3.233526 -0.813952 39 1 0 0.074882 3.055457 -0.091364 40 1 0 -0.516792 4.170284 -1.338651 41 6 0 -2.069008 3.233723 -0.076038 42 1 0 -1.933752 3.480606 0.977820 43 1 0 -2.757089 3.962095 -0.515393 44 6 0 -2.623742 1.809211 -0.246913 45 1 0 -3.559816 1.820164 -0.820026 46 1 0 -2.805434 1.307227 0.702500 47 6 0 -2.254217 0.048815 -1.901747 48 1 0 -2.913604 0.570127 -2.611467 49 1 0 -1.473354 -0.454161 -2.483287 50 6 0 -3.017775 -0.971009 -1.110069 51 6 0 -4.383689 -1.192536 -1.280046 52 1 0 -4.928814 -0.605321 -2.017727 53 6 0 -5.056017 -2.150439 -0.525237 54 6 0 -4.317082 -2.877983 0.415584 55 1 0 -4.827293 -3.626973 1.019817 56 6 0 -2.954027 -2.679676 0.615067 57 6 0 -2.296402 -1.712408 -0.167281 58 6 0 -6.535255 -2.395875 -0.698547 59 1 0 -6.744977 -3.453701 -0.894620 60 1 0 -6.938868 -1.815114 -1.533972 61 1 0 -7.094961 -2.116669 0.202273 62 6 0 -2.167559 -3.454509 1.636654 63 1 0 -1.707730 -2.781456 2.369545 64 1 0 -1.347378 -4.008033 1.165756 65 1 0 -2.805545 -4.165300 2.170807 66 6 0 -0.915399 1.582055 2.302336 67 6 0 -0.581596 1.291314 3.764670 68 1 0 -1.406789 0.743735 4.237055 69 1 0 0.324616 0.679333 3.825901 70 1 0 -0.411096 2.218043 4.325767 71 13 0 -0.084905 0.003580 0.257137 72 1 0 -1.786658 2.195928 2.207641 73 6 0 0.280186 2.334886 1.689618 74 8 0 0.786640 1.749686 0.733268 75 8 0 0.537732 3.501980 2.332247 76 6 0 1.652207 4.170039 1.735136 77 1 0 1.321175 4.721354 0.879935 78 1 0 2.088042 4.841236 2.445377 79 1 0 2.381314 3.447403 1.433307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1309904 0.0923900 0.0751164 Leave Link 202 at Fri May 15 21:03:26 2015, MaxMem= 5426380800 cpu: 0.1 (Enter /apps/gaussian/g09_c01/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 2 3 1 4 5 74 75 71 6-311+G(d) **** Centers: 6 7 8 10 11 13 14 17 18 20 24 27 30 33 38 41 44 47 50 51 Centers: 53 54 56 57 58 62 66 67 73 76 9 12 15 16 19 21 22 23 25 26 Centers: 28 29 31 32 34 35 36 37 39 40 42 43 45 46 48 49 52 55 59 60 Centers: 61 63 64 65 68 69 70 72 77 78 79 6-31G(d) **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5217.2597314601 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0958812692 Hartrees. Nuclear repulsion after empirical dispersion term = 5217.1638501909 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4469 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 = 346 GePol: Fraction of low-weight points (<1% of avg) = 7.74% GePol: Cavity surface area = 573.534 Ang**2 GePol: Cavity volume = 708.296 Ang**3 Leave Link 301 at Fri May 15 21:03:26 2015, MaxMem= 5426380800 cpu: 1.0 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 683 683 687 687 687 NAtAll= 79 79. Leave Link 302 at Fri May 15 21:03:28 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 21:03:28 2015, MaxMem= 5426380800 cpu: 1.9 (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= -1817.80601548390 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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Fri May 15 21:03:39 2015, MaxMem= 5426380800 cpu: 133.6 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.16941628694 DIIS: error= 5.60D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.16941628694 IErMin= 1 ErrMin= 5.60D-02 ErrMax= 5.60D-02 EMaxC= 1.00D-01 BMatC= 2.23D+00 BMatP= 2.23D+00 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.456 Goal= None Shift= 0.000 GapD= 0.456 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.65D-03 MaxDP=6.13D-01 OVMax= 8.91D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.41D-03 CP: 9.15D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.35472177494 Delta-E= -0.185305487995 Rises=F Damp=F DIIS: error= 1.77D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.35472177494 IErMin= 2 ErrMin= 1.77D-02 ErrMax= 1.77D-02 EMaxC= 1.00D-01 BMatC= 4.74D-01 BMatP= 2.23D+00 IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01 Coeff-Com: 0.274D+00 0.726D+00 Coeff-En: 0.342D+00 0.658D+00 Coeff: 0.286D+00 0.714D+00 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=3.86D-01 DE=-1.85D-01 OVMax= 9.22D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.16D-03 CP: 8.87D-01 7.36D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.56799717769 Delta-E= -0.213275402753 Rises=F Damp=F DIIS: error= 7.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.56799717769 IErMin= 3 ErrMin= 7.37D-03 ErrMax= 7.37D-03 EMaxC= 1.00D-01 BMatC= 1.13D-01 BMatP= 4.74D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.37D-02 Coeff-Com: 0.450D-01 0.338D+00 0.617D+00 Coeff-En: 0.000D+00 0.203D+00 0.797D+00 Coeff: 0.417D-01 0.328D+00 0.630D+00 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=8.38D-04 MaxDP=1.44D-01 DE=-2.13D-01 OVMax= 3.98D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 4.07D-04 CP: 8.72D-01 8.59D-01 7.72D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.64965762838 Delta-E= -0.081660450691 Rises=F Damp=F DIIS: error= 1.85D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.64965762838 IErMin= 4 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 6.57D-03 BMatP= 1.13D-01 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.85D-02 Coeff-Com: 0.276D-02 0.908D-01 0.274D+00 0.632D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D-02 0.891D-01 0.269D+00 0.639D+00 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=1.13D-02 DE=-8.17D-02 OVMax= 6.93D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.05D-05 CP: 8.73D-01 8.69D-01 8.11D-01 8.01D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65386772216 Delta-E= -0.004210093780 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.65386772216 IErMin= 5 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 2.22D-04 BMatP= 6.57D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: -0.834D-03 0.191D-01 0.802D-01 0.240D+00 0.661D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.830D-03 0.190D-01 0.798D-01 0.239D+00 0.663D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.17D-05 MaxDP=7.20D-03 DE=-4.21D-03 OVMax= 2.21D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.39D-05 CP: 8.72D-01 8.69D-01 8.29D-01 8.24D-01 8.63D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65404721035 Delta-E= -0.000179488184 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.65404721035 IErMin= 6 ErrMin= 1.32D-04 ErrMax= 1.32D-04 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 2.22D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: -0.549D-03-0.373D-02-0.322D-03 0.117D-01 0.264D+00 0.729D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.548D-03-0.372D-02-0.322D-03 0.117D-01 0.263D+00 0.730D+00 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=9.77D-03 DE=-1.79D-04 OVMax= 1.30D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 8.71D-01 8.71D-01 8.33D-01 8.55D-01 9.71D-01 CP: 9.84D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407109228 Delta-E= -0.000023881935 Rises=F Damp=F DIIS: error= 7.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.65407109228 IErMin= 7 ErrMin= 7.58D-05 ErrMax= 7.58D-05 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 3.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03-0.525D-02-0.131D-01-0.330D-01 0.432D-01 0.388D+00 Coeff-Com: 0.621D+00 Coeff: -0.144D-03-0.525D-02-0.131D-01-0.330D-01 0.432D-01 0.388D+00 Coeff: 0.621D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=8.44D-06 MaxDP=1.03D-03 DE=-2.39D-05 OVMax= 4.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.86D-06 CP: 8.71D-01 8.72D-01 8.35D-01 8.54D-01 1.02D+00 CP: 1.09D+00 8.72D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407750009 Delta-E= -0.000006407809 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.65407750009 IErMin= 8 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 6.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-05-0.102D-02-0.338D-02-0.964D-02-0.946D-02 0.316D-01 Coeff-Com: 0.164D+00 0.828D+00 Coeff: -0.761D-05-0.102D-02-0.338D-02-0.964D-02-0.946D-02 0.316D-01 Coeff: 0.164D+00 0.828D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=5.19D-04 DE=-6.41D-06 OVMax= 2.90D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 8.71D-01 8.72D-01 8.35D-01 8.56D-01 1.03D+00 CP: 1.12D+00 9.82D-01 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407800750 Delta-E= -0.000000507412 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.65407800750 IErMin= 9 ErrMin= 8.96D-06 ErrMax= 8.96D-06 EMaxC= 1.00D-01 BMatC= 9.62D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-04 0.390D-03 0.442D-03 0.426D-03-0.126D-01-0.579D-01 Coeff-Com: -0.283D-01 0.410D+00 0.688D+00 Coeff: 0.248D-04 0.390D-03 0.442D-03 0.426D-03-0.126D-01-0.579D-01 Coeff: -0.283D-01 0.410D+00 0.688D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.45D-04 DE=-5.07D-07 OVMax= 1.69D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.00D-07 CP: 8.71D-01 8.72D-01 8.35D-01 8.56D-01 1.03D+00 CP: 1.14D+00 1.03D+00 1.29D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407815156 Delta-E= -0.000000144059 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.65407815156 IErMin=10 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 9.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-05 0.230D-03 0.549D-03 0.124D-02-0.144D-02-0.212D-01 Coeff-Com: -0.276D-01 0.450D-02 0.198D+00 0.845D+00 Coeff: 0.567D-05 0.230D-03 0.549D-03 0.124D-02-0.144D-02-0.212D-01 Coeff: -0.276D-01 0.450D-02 0.198D+00 0.845D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=3.97D-05 DE=-1.44D-07 OVMax= 8.32D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 8.71D-01 8.72D-01 8.35D-01 8.56D-01 1.03D+00 CP: 1.14D+00 1.04D+00 1.36D+00 1.21D+00 1.19D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407817233 Delta-E= -0.000000020774 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.65407817233 IErMin=11 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 8.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-05-0.102D-04 0.697D-04 0.255D-03 0.243D-02 0.526D-02 Coeff-Com: -0.259D-02-0.823D-01-0.719D-01 0.253D+00 0.896D+00 Coeff: -0.233D-05-0.102D-04 0.697D-04 0.255D-03 0.243D-02 0.526D-02 Coeff: -0.259D-02-0.823D-01-0.719D-01 0.253D+00 0.896D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=4.17D-05 DE=-2.08D-08 OVMax= 4.40D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.75D-08 CP: 8.71D-01 8.72D-01 8.35D-01 8.56D-01 1.03D+00 CP: 1.14D+00 1.05D+00 1.38D+00 1.30D+00 1.42D+00 CP: 1.26D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407817651 Delta-E= -0.000000004174 Rises=F Damp=F DIIS: error= 4.31D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1895.65407817651 IErMin=12 ErrMin= 4.31D-07 ErrMax= 4.31D-07 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-05-0.230D-04-0.373D-04-0.397D-04 0.736D-03 0.341D-02 Coeff-Com: 0.154D-02-0.213D-01-0.326D-01-0.171D-01 0.220D+00 0.846D+00 Coeff: -0.113D-05-0.230D-04-0.373D-04-0.397D-04 0.736D-03 0.341D-02 Coeff: 0.154D-02-0.213D-01-0.326D-01-0.171D-01 0.220D+00 0.846D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=8.84D-08 MaxDP=1.46D-05 DE=-4.17D-09 OVMax= 1.21D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 8.71D-01 8.72D-01 8.35D-01 8.56D-01 1.03D+00 CP: 1.14D+00 1.05D+00 1.38D+00 1.32D+00 1.48D+00 CP: 1.42D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407817701 Delta-E= -0.000000000503 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1895.65407817701 IErMin=13 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 3.93D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-07-0.740D-05-0.354D-04-0.785D-04-0.274D-03 0.274D-03 Coeff-Com: 0.113D-02 0.103D-01 0.416D-02-0.671D-01-0.119D+00 0.341D+00 Coeff-Com: 0.830D+00 Coeff: 0.918D-07-0.740D-05-0.354D-04-0.785D-04-0.274D-03 0.274D-03 Coeff: 0.113D-02 0.103D-01 0.416D-02-0.671D-01-0.119D+00 0.341D+00 Coeff: 0.830D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=3.08D-06 DE=-5.03D-10 OVMax= 5.60D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 8.71D-01 8.72D-01 8.35D-01 8.56D-01 1.03D+00 CP: 1.14D+00 1.05D+00 1.38D+00 1.32D+00 1.50D+00 CP: 1.52D+00 1.40D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407817717 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 5.28D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1895.65407817717 IErMin=14 ErrMin= 5.28D-08 ErrMax= 5.28D-08 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 3.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-06 0.286D-07-0.677D-05-0.201D-04-0.165D-03-0.293D-03 Coeff-Com: 0.102D-03 0.518D-02 0.459D-02-0.162D-01-0.584D-01-0.190D-01 Coeff-Com: 0.244D+00 0.840D+00 Coeff: 0.111D-06 0.286D-07-0.677D-05-0.201D-04-0.165D-03-0.293D-03 Coeff: 0.102D-03 0.518D-02 0.459D-02-0.162D-01-0.584D-01-0.190D-01 Coeff: 0.244D+00 0.840D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=8.98D-07 DE=-1.60D-10 OVMax= 1.60D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.26D-09 CP: 8.71D-01 8.72D-01 8.35D-01 8.56D-01 1.03D+00 CP: 1.14D+00 1.05D+00 1.38D+00 1.32D+00 1.51D+00 CP: 1.54D+00 1.47D+00 1.23D+00 1.29D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.65407817723 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1895.65407817723 IErMin=15 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 6.01D-13 BMatP= 3.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-07 0.110D-05 0.348D-05 0.596D-05-0.743D-05-0.121D-03 Coeff-Com: -0.160D-03 0.284D-04 0.662D-03 0.578D-02 0.918D-03-0.632D-01 Coeff-Com: -0.489D-01 0.259D+00 0.846D+00 Coeff: 0.132D-07 0.110D-05 0.348D-05 0.596D-05-0.743D-05-0.121D-03 Coeff: -0.160D-03 0.284D-04 0.662D-03 0.578D-02 0.918D-03-0.632D-01 Coeff: -0.489D-01 0.259D+00 0.846D+00 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.47D-09 MaxDP=3.63D-07 DE=-5.64D-11 OVMax= 6.78D-07 Error on total polarization charges = 0.00864 SCF Done: E(RwB97XD) = -1895.65407818 A.U. after 15 cycles Convg = 0.5472D-08 -V/T = 2.0042 KE= 1.887675990764D+03 PE=-1.486889948756D+04 EE= 5.868405568423D+03 Leave Link 502 at Fri May 15 21:20:25 2015, MaxMem= 5426380800 cpu: 12017.1 (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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.13279 -19.36019 -19.30033 -19.18836 -19.18205 Alpha occ. eigenvalues -- -19.17992 -14.46525 -14.45809 -10.48262 -10.36811 Alpha occ. eigenvalues -- -10.35019 -10.33951 -10.33929 -10.32717 -10.32527 Alpha occ. eigenvalues -- -10.32429 -10.31966 -10.31423 -10.29969 -10.29961 Alpha occ. eigenvalues -- -10.29571 -10.29155 -10.28158 -10.27927 -10.27738 Alpha occ. eigenvalues -- -10.27713 -10.27577 -10.27523 -10.27460 -10.27420 Alpha occ. eigenvalues -- -10.27298 -10.27173 -10.27139 -10.27101 -10.27004 Alpha occ. eigenvalues -- -10.26804 -10.26366 -10.25884 -4.20321 -2.74433 Alpha occ. eigenvalues -- -2.74301 -2.74183 -1.28035 -1.21692 -1.09086 Alpha occ. eigenvalues -- -1.08024 -1.06845 -1.06469 -1.04221 -0.93620 Alpha occ. eigenvalues -- -0.93371 -0.91128 -0.89893 -0.89457 -0.86915 Alpha occ. eigenvalues -- -0.85687 -0.85343 -0.84975 -0.84454 -0.83269 Alpha occ. eigenvalues -- -0.82632 -0.78738 -0.77839 -0.76844 -0.75799 Alpha occ. eigenvalues -- -0.75597 -0.74662 -0.74154 -0.72452 -0.71277 Alpha occ. eigenvalues -- -0.70799 -0.69007 -0.68509 -0.66610 -0.66181 Alpha occ. eigenvalues -- -0.65430 -0.64876 -0.63951 -0.63323 -0.62751 Alpha occ. eigenvalues -- -0.60703 -0.59886 -0.59246 -0.57881 -0.57475 Alpha occ. eigenvalues -- -0.56614 -0.56572 -0.56125 -0.55393 -0.55307 Alpha occ. eigenvalues -- -0.54214 -0.53444 -0.53059 -0.52368 -0.52146 Alpha occ. eigenvalues -- -0.51554 -0.50886 -0.50322 -0.49814 -0.49599 Alpha occ. eigenvalues -- -0.49303 -0.49151 -0.48807 -0.48380 -0.48213 Alpha occ. eigenvalues -- -0.47994 -0.47832 -0.47706 -0.47481 -0.47043 Alpha occ. eigenvalues -- -0.46767 -0.46478 -0.46299 -0.46033 -0.45468 Alpha occ. eigenvalues -- -0.45198 -0.44798 -0.44550 -0.44119 -0.44052 Alpha occ. eigenvalues -- -0.43687 -0.43431 -0.42517 -0.42440 -0.42023 Alpha occ. eigenvalues -- -0.41462 -0.41203 -0.40815 -0.40681 -0.40449 Alpha occ. eigenvalues -- -0.40095 -0.38848 -0.38081 -0.37753 -0.37737 Alpha occ. eigenvalues -- -0.35409 -0.33834 -0.32628 -0.32164 -0.30679 Alpha occ. eigenvalues -- -0.29731 -0.29618 -0.25513 -0.25121 Alpha virt. eigenvalues -- 0.01127 0.07782 0.08440 0.08745 0.08884 Alpha virt. eigenvalues -- 0.09317 0.09733 0.10146 0.10664 0.13277 Alpha virt. eigenvalues -- 0.14466 0.15058 0.15422 0.16312 0.17608 Alpha virt. eigenvalues -- 0.17882 0.18330 0.18386 0.18968 0.19126 Alpha virt. eigenvalues -- 0.19488 0.19700 0.20333 0.20746 0.21159 Alpha virt. eigenvalues -- 0.21653 0.21722 0.21873 0.22209 0.22433 Alpha virt. eigenvalues -- 0.22834 0.23130 0.23297 0.23455 0.23692 Alpha virt. eigenvalues -- 0.23996 0.24144 0.24403 0.24887 0.25132 Alpha virt. eigenvalues -- 0.25388 0.25482 0.26249 0.26650 0.26774 Alpha virt. eigenvalues -- 0.26875 0.27124 0.27487 0.27953 0.28251 Alpha virt. eigenvalues -- 0.28329 0.28637 0.28915 0.29359 0.29717 Alpha virt. eigenvalues -- 0.29832 0.30069 0.30486 0.30524 0.30870 Alpha virt. eigenvalues -- 0.31433 0.31883 0.32126 0.32850 0.32886 Alpha virt. eigenvalues -- 0.33362 0.33601 0.33810 0.34314 0.34396 Alpha virt. eigenvalues -- 0.34536 0.34765 0.35485 0.35716 0.35859 Alpha virt. eigenvalues -- 0.36193 0.36396 0.36785 0.37328 0.37928 Alpha virt. eigenvalues -- 0.38338 0.38380 0.38862 0.39676 0.40304 Alpha virt. eigenvalues -- 0.40496 0.40704 0.41181 0.42083 0.42278 Alpha virt. eigenvalues -- 0.42814 0.43118 0.43396 0.43892 0.44246 Alpha virt. eigenvalues -- 0.45060 0.45564 0.45921 0.46547 0.46880 Alpha virt. eigenvalues -- 0.47718 0.47789 0.48007 0.48754 0.49001 Alpha virt. eigenvalues -- 0.49853 0.50563 0.50682 0.50911 0.51563 Alpha virt. eigenvalues -- 0.52051 0.52893 0.53394 0.54126 0.55061 Alpha virt. eigenvalues -- 0.55660 0.56377 0.56671 0.57878 0.58405 Alpha virt. eigenvalues -- 0.59426 0.59869 0.60322 0.61532 0.62156 Alpha virt. eigenvalues -- 0.63035 0.63739 0.64319 0.64702 0.64893 Alpha virt. eigenvalues -- 0.65519 0.66864 0.66886 0.67154 0.67431 Alpha virt. eigenvalues -- 0.68185 0.68306 0.68488 0.69553 0.70066 Alpha virt. eigenvalues -- 0.70474 0.70529 0.71110 0.71745 0.72135 Alpha virt. eigenvalues -- 0.72491 0.72982 0.73078 0.73641 0.73789 Alpha virt. eigenvalues -- 0.74086 0.74418 0.74608 0.75201 0.76027 Alpha virt. eigenvalues -- 0.76948 0.77006 0.78081 0.78294 0.78568 Alpha virt. eigenvalues -- 0.79585 0.80019 0.80273 0.80649 0.81263 Alpha virt. eigenvalues -- 0.81676 0.82301 0.83021 0.84283 0.84448 Alpha virt. eigenvalues -- 0.85275 0.85409 0.86201 0.86462 0.86771 Alpha virt. eigenvalues -- 0.87347 0.87715 0.87795 0.88415 0.89026 Alpha virt. eigenvalues -- 0.89525 0.89894 0.90091 0.90454 0.90861 Alpha virt. eigenvalues -- 0.91374 0.92186 0.92459 0.92537 0.93102 Alpha virt. eigenvalues -- 0.93731 0.93980 0.94696 0.95176 0.95349 Alpha virt. eigenvalues -- 0.95770 0.95956 0.96446 0.96716 0.97101 Alpha virt. eigenvalues -- 0.97642 0.98021 0.98359 0.98525 0.98777 Alpha virt. eigenvalues -- 0.99338 0.99608 1.00103 1.00395 1.00807 Alpha virt. eigenvalues -- 1.01190 1.01543 1.01760 1.02241 1.02669 Alpha virt. eigenvalues -- 1.03108 1.03342 1.04026 1.04506 1.04679 Alpha virt. eigenvalues -- 1.05837 1.05910 1.06019 1.06104 1.06371 Alpha virt. eigenvalues -- 1.06874 1.07183 1.07349 1.07825 1.08056 Alpha virt. eigenvalues -- 1.08498 1.09043 1.09418 1.09887 1.11022 Alpha virt. eigenvalues -- 1.11224 1.11769 1.12060 1.13237 1.13365 Alpha virt. eigenvalues -- 1.14569 1.15296 1.15450 1.15690 1.16864 Alpha virt. eigenvalues -- 1.17187 1.17389 1.18052 1.18897 1.19119 Alpha virt. eigenvalues -- 1.19888 1.20175 1.20752 1.21732 1.22268 Alpha virt. eigenvalues -- 1.22924 1.23349 1.23800 1.24353 1.24667 Alpha virt. eigenvalues -- 1.25850 1.26002 1.26832 1.28379 1.28980 Alpha virt. eigenvalues -- 1.29597 1.30782 1.31271 1.31689 1.31885 Alpha virt. eigenvalues -- 1.32838 1.33519 1.34381 1.35500 1.36603 Alpha virt. eigenvalues -- 1.37378 1.38904 1.39052 1.39894 1.40176 Alpha virt. eigenvalues -- 1.41577 1.42309 1.42819 1.43194 1.45241 Alpha virt. eigenvalues -- 1.45390 1.46414 1.47175 1.47490 1.48123 Alpha virt. eigenvalues -- 1.49332 1.49958 1.50296 1.50521 1.51825 Alpha virt. eigenvalues -- 1.52090 1.52215 1.53266 1.54240 1.55623 Alpha virt. eigenvalues -- 1.56535 1.57683 1.58540 1.59286 1.60276 Alpha virt. eigenvalues -- 1.60470 1.60797 1.62507 1.63039 1.63364 Alpha virt. eigenvalues -- 1.64605 1.65801 1.66644 1.68009 1.68438 Alpha virt. eigenvalues -- 1.70041 1.70353 1.71905 1.72980 1.74393 Alpha virt. eigenvalues -- 1.75485 1.76827 1.77539 1.79169 1.79867 Alpha virt. eigenvalues -- 1.80709 1.81735 1.82279 1.83504 1.83926 Alpha virt. eigenvalues -- 1.84647 1.86014 1.87204 1.88473 1.89155 Alpha virt. eigenvalues -- 1.90152 1.90467 1.91113 1.92249 1.92452 Alpha virt. eigenvalues -- 1.92843 1.93868 1.94500 1.95220 1.95470 Alpha virt. eigenvalues -- 1.95849 1.97077 1.97662 1.98129 1.98722 Alpha virt. eigenvalues -- 1.99434 1.99480 1.99653 2.00072 2.00265 Alpha virt. eigenvalues -- 2.00519 2.01115 2.01559 2.01775 2.01838 Alpha virt. eigenvalues -- 2.02560 2.03036 2.03355 2.03772 2.04769 Alpha virt. eigenvalues -- 2.05234 2.06490 2.06761 2.07995 2.08509 Alpha virt. eigenvalues -- 2.09442 2.10167 2.10896 2.11669 2.11852 Alpha virt. eigenvalues -- 2.12610 2.13200 2.15564 2.15734 2.16318 Alpha virt. eigenvalues -- 2.16997 2.17446 2.18997 2.19420 2.20664 Alpha virt. eigenvalues -- 2.21433 2.22107 2.22195 2.22833 2.23873 Alpha virt. eigenvalues -- 2.24566 2.24612 2.25453 2.25945 2.26566 Alpha virt. eigenvalues -- 2.27134 2.27500 2.27957 2.29197 2.29451 Alpha virt. eigenvalues -- 2.30265 2.31137 2.31494 2.32153 2.33429 Alpha virt. eigenvalues -- 2.33681 2.34537 2.35495 2.36421 2.37402 Alpha virt. eigenvalues -- 2.37984 2.38314 2.38507 2.39539 2.40772 Alpha virt. eigenvalues -- 2.40873 2.41519 2.42072 2.42199 2.42721 Alpha virt. eigenvalues -- 2.43456 2.43597 2.44441 2.45161 2.45331 Alpha virt. eigenvalues -- 2.46476 2.47349 2.47841 2.47934 2.48514 Alpha virt. eigenvalues -- 2.48917 2.49115 2.50257 2.50719 2.51485 Alpha virt. eigenvalues -- 2.52677 2.53076 2.53775 2.54561 2.57058 Alpha virt. eigenvalues -- 2.58081 2.59492 2.60496 2.62599 2.63487 Alpha virt. eigenvalues -- 2.64741 2.65747 2.66977 2.69624 2.72005 Alpha virt. eigenvalues -- 2.73344 2.74856 2.75358 2.76018 2.77253 Alpha virt. eigenvalues -- 2.78607 2.79439 2.80807 2.81727 2.83069 Alpha virt. eigenvalues -- 2.84906 2.85256 2.86010 2.88033 2.88412 Alpha virt. eigenvalues -- 2.89203 2.91019 2.91831 2.92708 2.94807 Alpha virt. eigenvalues -- 2.95367 2.96672 2.97017 3.00123 3.00668 Alpha virt. eigenvalues -- 3.01052 3.02733 3.03726 3.04765 3.07679 Alpha virt. eigenvalues -- 3.08778 3.10301 3.10993 3.12249 3.13874 Alpha virt. eigenvalues -- 3.15421 3.16293 3.17571 3.18637 3.20451 Alpha virt. eigenvalues -- 3.21279 3.24980 3.27150 3.28454 3.31247 Alpha virt. eigenvalues -- 3.34750 3.38174 3.39928 3.46396 3.47376 Alpha virt. eigenvalues -- 3.50289 3.51104 3.59409 3.63272 3.73155 Alpha virt. eigenvalues -- 3.77671 3.92487 3.93780 3.95443 4.31176 Alpha virt. eigenvalues -- 4.35758 4.48109 4.55419 4.58917 4.60621 Alpha virt. eigenvalues -- 5.04122 5.11087 5.20443 5.24934 5.28758 Alpha virt. eigenvalues -- 5.32452 5.37251 5.37369 5.41714 5.43864 Alpha virt. eigenvalues -- 5.46814 5.51615 5.63987 5.72940 5.77588 Alpha virt. eigenvalues -- 5.86704 8.56357 8.63249 8.71826 35.66209 Alpha virt. eigenvalues -- 35.70196 49.98779 50.12990 50.18273 50.20681 Alpha virt. eigenvalues -- 50.23347 121.23821 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.887451 2 N -1.100969 3 N -0.930603 4 O -0.810023 5 O -0.831628 6 C 0.248007 7 C 0.085281 8 C -0.288862 9 H 0.146778 10 C 0.139404 11 C -0.295005 12 H 0.149363 13 C 0.092645 14 C -0.577839 15 H 0.185964 16 H 0.163295 17 C -0.021230 18 C 0.002689 19 H 0.204398 20 C -0.579234 21 H 0.179920 22 H 0.173541 23 H 0.170835 24 C -0.296561 25 H 0.282189 26 H 0.229474 27 C -0.257994 28 H 0.216763 29 H 0.380107 30 C -0.331663 31 H 0.183500 32 H 0.157308 33 C -0.336355 34 H 0.203671 35 H 0.181705 36 H 0.238261 37 H 0.214223 38 C -0.320217 39 H 0.179453 40 H 0.180258 41 C -0.374081 42 H 0.189547 43 H 0.193207 44 C -0.181603 45 H 0.220177 46 H 0.263567 47 C -0.283413 48 H 0.214296 49 H 0.241393 50 C 0.106478 51 C -0.298720 52 H 0.147917 53 C 0.140412 54 C -0.285651 55 H 0.148072 56 C 0.096802 57 C 0.249835 58 C -0.580383 59 H 0.176583 60 H 0.170492 61 H 0.177203 62 C -0.585487 63 H 0.215191 64 H 0.196888 65 H 0.161402 66 C -0.002889 67 C -0.554367 68 H 0.207876 69 H 0.219029 70 H 0.192752 71 Al 2.531577 72 H 0.180546 73 C 0.479562 74 O -0.770717 75 O -0.245878 76 C -0.402595 77 H 0.231216 78 H 0.240448 79 H 0.249919 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.887451 2 N -1.100969 3 N -0.930603 4 O -0.810023 5 O -0.831628 6 C 0.248007 7 C 0.085281 8 C -0.142084 10 C 0.139404 11 C -0.145642 13 C 0.092645 14 C -0.024181 17 C 0.217030 18 C 0.216912 20 C -0.054938 24 C 0.215101 27 C 0.338877 30 C 0.009146 33 C 0.049021 38 C 0.039494 41 C 0.008673 44 C 0.302141 47 C 0.172275 50 C 0.106478 51 C -0.150802 53 C 0.140412 54 C -0.137579 56 C 0.096802 57 C 0.249835 58 C -0.056105 62 C -0.012006 66 C 0.177657 67 C 0.065290 71 Al 2.531577 73 C 0.479562 74 O -0.770717 75 O -0.245878 76 C 0.318989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 16629.8033 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5022 Y= 12.2947 Z= -3.0723 Tot= 12.7615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -230.6411 YY= -209.2390 ZZ= -215.5788 XY= 3.7210 XZ= 3.3298 YZ= 2.6683 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1548 YY= 9.2473 ZZ= 2.9075 XY= 3.7210 XZ= 3.3298 YZ= 2.6683 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.6488 YYY= 159.1250 ZZZ= 0.5333 XYY= 35.3847 XXY= 37.4803 XXZ= 0.1859 XZZ= 16.6488 YZZ= 37.3668 YYZ= 42.1854 XYZ= 27.0514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11612.2947 YYYY= -6701.4264 ZZZZ= -3701.8558 XXXY= -8.6652 XXXZ= 43.0399 YYYX= 189.1887 YYYZ= 86.3638 ZZZX= -18.3949 ZZZY= 35.4748 XXYY= -2962.6751 XXZZ= -2494.3831 YYZZ= -1743.6422 XXYZ= -12.4644 YYXZ= 62.5873 ZZXY= 6.5510 N-N= 5.217163850191D+03 E-N=-1.486889947380D+04 KE= 1.887675990764D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri May 15 21:20:26 2015, MaxMem= 5426380800 cpu: 8.8 (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 = 220 Leave Link 701 at Fri May 15 21:20:57 2015, MaxMem= 5426380800 cpu: 369.0 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 21:20:57 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 Fri May 15 21:27:28 2015, MaxMem= 5426380800 cpu: 4686.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 5.91005720D-01 4.83710255D+00-1.20874611D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003540627 0.024029457 0.046249097 2 7 0.005763323 -0.002832273 -0.011260937 3 7 -0.000574122 0.008664648 -0.001768007 4 8 0.002588225 -0.001627083 0.002232912 5 8 -0.005358580 -0.011921906 -0.021654727 6 6 -0.000871853 0.001060591 0.000411750 7 6 -0.000108159 0.000151540 -0.000052584 8 6 0.000378056 -0.000069882 -0.000048230 9 1 0.000023961 -0.000182470 -0.000012057 10 6 0.000053765 -0.000187079 0.000480283 11 6 -0.000688147 -0.000191257 0.000306479 12 1 -0.000081111 0.000073122 -0.000017961 13 6 -0.000124555 0.000010406 -0.001122091 14 6 -0.000070990 -0.000155552 -0.000147518 15 1 0.000067085 0.000052985 0.000106854 16 1 0.000124925 0.000017093 0.000122242 17 6 0.003009631 -0.001898257 0.000672495 18 6 -0.000755020 -0.001266365 -0.001363078 19 1 -0.000009313 -0.000015125 -0.000145503 20 6 -0.000141128 0.000044441 0.000082631 21 1 0.000160731 -0.000050160 -0.000037295 22 1 0.000126427 -0.000123533 -0.000020262 23 1 -0.000048602 0.000036693 -0.000073421 24 6 -0.000549801 0.003165528 -0.000351822 25 1 -0.000154452 -0.000561272 -0.000038974 26 1 0.000465378 -0.000468580 -0.000085015 27 6 0.091199792 0.016546032 -0.064177514 28 1 0.004254769 0.000031109 -0.011576726 29 1 0.085356905 0.022164895 -0.053231609 30 6 0.000893003 -0.005784998 -0.004289126 31 1 0.000035239 0.001877368 -0.000091089 32 1 -0.001436277 0.002757339 0.000280020 33 6 0.000241698 0.002409213 0.000479158 34 1 0.000126962 -0.000187677 0.000095195 35 1 -0.000690368 0.000288033 -0.000850452 36 1 -0.000660036 0.000277448 -0.000020310 37 1 0.000180995 0.000993979 0.000194278 38 6 -0.002733836 0.012969401 -0.002994139 39 1 -0.016673710 0.026940327 -0.027025644 40 1 -0.001593332 0.000402166 -0.000487870 41 6 -0.002158878 0.003227536 -0.005098185 42 1 -0.004339622 0.007317354 -0.002526858 43 1 0.000511255 -0.000226189 0.001538319 44 6 -0.004385571 0.000534201 -0.004850667 45 1 0.000260644 0.001088736 0.000395562 46 1 -0.002042047 -0.000599390 -0.005185354 47 6 0.000147777 -0.001694697 0.000694517 48 1 -0.000281688 0.000455513 0.000191093 49 1 0.000337055 0.000075145 0.000508642 50 6 -0.001346087 0.000593099 -0.000088290 51 6 0.000116124 -0.000034345 0.000122413 52 1 -0.000278241 0.000191013 -0.000098939 53 6 -0.000578687 0.000587770 -0.000533583 54 6 0.001072576 -0.000047640 0.000251224 55 1 -0.000182909 -0.000244231 0.000030729 56 6 -0.001739855 -0.001048799 0.000104278 57 6 0.014305964 0.002961736 0.002381506 58 6 0.000210265 0.000030422 0.000080897 59 1 -0.000137302 -0.000116898 -0.000047842 60 1 -0.000128872 0.000050141 -0.000045825 61 1 -0.000314260 -0.000078938 0.000051175 62 6 -0.000008546 -0.000019547 0.000292103 63 1 -0.000173412 0.000260209 -0.000423917 64 1 0.000086734 0.000064977 -0.000136249 65 1 -0.000235992 -0.000228073 -0.000113467 66 6 0.018823036 -0.033022265 -0.002494227 67 6 -0.002556254 0.000765824 0.009474576 68 1 0.001859498 0.001718102 -0.002631693 69 1 -0.000909643 -0.000925345 -0.001096618 70 1 -0.000975431 -0.001144368 0.000055464 71 13 -0.000637991 -0.015770467 -0.014212927 72 1 -0.012807931 0.009014808 0.011232325 73 6 -0.060742577 -0.040872750 0.058024858 74 8 -0.133825183 -0.017132049 0.159010323 75 8 0.016213057 -0.028682305 -0.058503582 76 6 0.003118944 0.006168924 0.004606506 77 1 -0.006469378 0.011534653 -0.009504413 78 1 0.001135321 0.003525083 0.014036656 79 1 0.013790004 -0.005717294 -0.004259961 ------------------------------------------------------------------- Cartesian Forces: Max 0.159010323 RMS 0.019428586 Leave Link 716 at Fri May 15 21:27:28 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.159312668 RMS 0.012718408 Search for a local minimum. Step number 1 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12718D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00338 0.00352 0.00397 0.00641 0.00644 Eigenvalues --- 0.00711 0.00711 0.00712 0.00813 0.00933 Eigenvalues --- 0.01079 0.01233 0.01295 0.01455 0.01492 Eigenvalues --- 0.01523 0.01544 0.01570 0.01587 0.01654 Eigenvalues --- 0.01689 0.01908 0.02049 0.02079 0.02098 Eigenvalues --- 0.02132 0.02135 0.02152 0.02158 0.02169 Eigenvalues --- 0.02174 0.02178 0.02179 0.02183 0.02261 Eigenvalues --- 0.02346 0.02431 0.02572 0.02919 0.03294 Eigenvalues --- 0.03401 0.03520 0.03556 0.03942 0.04063 Eigenvalues --- 0.04181 0.04270 0.04309 0.04533 0.04586 Eigenvalues --- 0.04690 0.04908 0.04947 0.05048 0.05104 Eigenvalues --- 0.05164 0.05227 0.05402 0.05549 0.05574 Eigenvalues --- 0.05581 0.05656 0.05721 0.05789 0.05797 Eigenvalues --- 0.05887 0.05961 0.06221 0.06376 0.06814 Eigenvalues --- 0.06871 0.07060 0.07068 0.07082 0.07086 Eigenvalues --- 0.07100 0.07104 0.07116 0.07121 0.07124 Eigenvalues --- 0.07132 0.07249 0.07259 0.07355 0.07653 Eigenvalues --- 0.07791 0.07846 0.08168 0.08657 0.08895 Eigenvalues --- 0.09177 0.09224 0.09549 0.09991 0.10344 Eigenvalues --- 0.10344 0.10556 0.10815 0.11255 0.11435 Eigenvalues --- 0.12140 0.12574 0.14370 0.14566 0.14755 Eigenvalues --- 0.15783 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 0.16743 0.17927 Eigenvalues --- 0.18510 0.19413 0.20125 0.21289 0.21555 Eigenvalues --- 0.23469 0.23474 0.23510 0.23584 0.24141 Eigenvalues --- 0.24283 0.24967 0.24994 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25153 0.25817 0.26387 0.26705 0.27199 Eigenvalues --- 0.27417 0.28381 0.28554 0.28787 0.28891 Eigenvalues --- 0.29621 0.30324 0.30476 0.30828 0.31090 Eigenvalues --- 0.31147 0.31406 0.31426 0.31822 0.31943 Eigenvalues --- 0.31953 0.32193 0.32511 0.33364 0.33669 Eigenvalues --- 0.33921 0.33942 0.33945 0.33980 0.33989 Eigenvalues --- 0.34051 0.34052 0.34058 0.34110 0.34118 Eigenvalues --- 0.34139 0.34144 0.34148 0.34181 0.34217 Eigenvalues --- 0.34249 0.34288 0.34307 0.34316 0.34319 Eigenvalues --- 0.34345 0.34410 0.34437 0.34447 0.34484 Eigenvalues --- 0.34531 0.34719 0.34748 0.34776 0.34865 Eigenvalues --- 0.34889 0.34903 0.34904 0.34916 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39081 0.39414 Eigenvalues --- 0.40989 0.41486 0.41979 0.42609 0.43994 Eigenvalues --- 0.44138 0.45145 0.45409 0.46525 0.46574 Eigenvalues --- 0.46842 0.47116 0.53562 0.54404 0.58587 Eigenvalues --- 0.86405 RFO step: Lambda=-2.26305173D-01 EMin= 3.37980371D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.07276171 RMS(Int)= 0.00111844 Iteration 2 RMS(Cart)= 0.00196642 RMS(Int)= 0.00027929 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00027928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65131 -0.01902 0.00000 -0.01386 -0.01392 2.63738 R2 3.30021 0.04454 0.00000 0.04051 0.04066 3.34087 R3 2.82342 0.01035 0.00000 0.01009 0.01014 2.83355 R4 2.84196 -0.00491 0.00000 -0.00394 -0.00406 2.83790 R5 2.84540 0.02062 0.00000 0.01558 0.01447 2.85988 R6 3.90062 0.04724 0.00000 0.05541 0.05583 3.95645 R7 2.79664 0.01715 0.00000 0.01494 0.01509 2.81174 R8 2.81785 0.00203 0.00000 0.00238 0.00255 2.82040 R9 2.80326 0.00228 0.00000 0.00216 0.00219 2.80545 R10 4.23161 0.05479 0.00000 0.08443 0.08522 4.31683 R11 2.49770 0.00324 0.00000 0.00148 0.00156 2.49926 R12 3.42889 0.00386 0.00000 0.00403 0.00395 3.43284 R13 2.52476 -0.01194 0.00000 -0.00750 -0.00766 2.51710 R14 3.36838 0.01075 0.00000 0.01020 0.01023 3.37861 R15 2.67017 0.00067 0.00000 0.00055 0.00055 2.67072 R16 2.65886 0.00454 0.00000 0.00267 0.00286 2.66172 R17 2.62508 0.00005 0.00000 -0.00002 -0.00002 2.62505 R18 2.84229 -0.00004 0.00000 -0.00004 -0.00004 2.84225 R19 2.05856 0.00012 0.00000 0.00010 0.00010 2.05866 R20 2.64639 -0.00073 0.00000 -0.00063 -0.00064 2.64576 R21 2.62773 0.00010 0.00000 0.00003 0.00002 2.62775 R22 2.85207 0.00013 0.00000 0.00012 0.00012 2.85219 R23 2.05894 0.00003 0.00000 0.00002 0.00002 2.05896 R24 2.64013 -0.00039 0.00000 -0.00023 -0.00022 2.63991 R25 2.84557 -0.00043 0.00000 -0.00070 -0.00058 2.84499 R26 2.07232 0.00011 0.00000 0.00009 0.00009 2.07242 R27 2.06814 0.00012 0.00000 0.00010 0.00010 2.06824 R28 2.07095 0.00001 0.00000 0.00001 0.00001 2.07096 R29 2.88870 0.01418 0.00000 0.01048 0.00993 2.89863 R30 2.89378 0.00562 0.00000 0.00293 0.00295 2.89673 R31 2.06599 0.00003 0.00000 0.00003 0.00003 2.06602 R32 2.08417 0.00022 0.00000 0.00019 0.00019 2.08436 R33 2.89245 -0.00497 0.00000 -0.00614 -0.00615 2.88630 R34 2.07364 0.00005 0.00000 0.00004 0.00004 2.07368 R35 2.07025 0.00009 0.00000 0.00008 0.00008 2.07033 R36 2.06911 0.00006 0.00000 0.00005 0.00005 2.06917 R37 2.07427 0.00043 0.00000 0.00037 0.00037 2.07465 R38 2.07464 0.00005 0.00000 0.00004 0.00004 2.07468 R39 2.06041 0.00381 0.00000 0.00323 0.00323 2.06364 R40 2.06404 0.07363 0.00000 0.07135 0.07050 2.13454 R41 2.90989 0.00593 0.00000 0.00717 0.00688 2.91676 R42 2.26636 0.15931 0.00000 0.17647 0.17716 2.44352 R43 2.06443 0.00052 0.00000 0.00044 0.00044 2.06487 R44 2.06521 0.00257 0.00000 0.00219 0.00219 2.06740 R45 2.90226 0.00835 0.00000 0.00881 0.00830 2.91056 R46 2.06795 0.00003 0.00000 0.00003 0.00003 2.06798 R47 2.06644 0.00074 0.00000 0.00063 0.00063 2.06707 R48 2.06087 -0.03650 0.00000 -0.03100 -0.03100 2.02987 R49 2.06582 0.00030 0.00000 0.00026 0.00026 2.06608 R50 2.90192 0.00528 0.00000 0.00432 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0.00000 -0.00452 0.00000 -0.00481 -0.00453 -0.00453 D264 -3.14154 -0.00178 0.00000 -0.00336 -0.00306 3.13858 D265 2.10192 -0.00041 0.00000 -0.00068 -0.00068 2.10124 D266 -1.03962 0.00233 0.00000 0.00077 0.00078 -1.03884 D267 -2.06600 -0.00372 0.00000 -0.00491 -0.00488 -2.07088 D268 1.07565 -0.00099 0.00000 -0.00346 -0.00341 1.07224 D269 2.84522 0.01343 0.00000 0.02378 0.02286 2.86808 D270 0.00000 -0.00035 0.00000 0.00414 0.00400 0.00400 D271 -0.55988 0.02758 0.00000 0.04300 0.04148 -0.51839 D272 2.87809 0.01380 0.00000 0.02336 0.02262 2.90071 D273 -1.94152 0.04315 0.00000 0.06945 0.06772 -1.87379 D274 1.49645 0.02937 0.00000 0.04981 0.04886 1.54531 D275 0.99042 0.01993 0.00000 0.03446 0.03331 1.02372 D276 -1.85481 0.00615 0.00000 0.01482 0.01444 -1.84036 D277 -2.80857 0.00713 0.00000 0.00355 0.00372 -2.80484 D278 0.00000 0.00277 0.00000 -0.00035 -0.00043 -0.00043 D279 0.33295 0.00359 0.00000 0.00168 0.00193 0.33488 D280 3.14152 -0.00077 0.00000 -0.00222 -0.00222 3.13930 D281 3.14159 -0.00370 0.00000 -0.00474 -0.00470 3.13688 D282 0.00006 -0.00019 0.00000 -0.00288 -0.00292 -0.00285 D283 1.44423 0.00212 0.00000 0.00241 0.00242 1.44664 D284 -2.74456 -0.00186 0.00000 -0.00348 -0.00345 -2.74801 D285 -0.65017 -0.00415 0.00000 -0.00686 -0.00689 -0.65706 Item Value Threshold Converged? Maximum Force 0.159313 0.000450 NO RMS Force 0.012718 0.000300 NO Maximum Displacement 0.398305 0.001800 NO RMS Displacement 0.073006 0.001200 NO Predicted change in Energy=-9.979584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 21:27:28 2015, MaxMem= 5426380800 cpu: 9.7 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.82D-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 8 0 -1.108915 0.386312 1.690007 2 7 0 1.135638 0.680865 -1.276841 3 7 0 -1.622512 1.067688 -1.036152 4 8 0 1.388023 -0.779695 0.987582 5 8 0 -0.976536 -1.495868 0.016270 6 6 0 2.414654 -1.389003 0.418446 7 6 0 3.311036 -2.119374 1.231118 8 6 0 4.412579 -2.732157 0.647383 9 1 0 5.094556 -3.292998 1.285467 10 6 0 4.682176 -2.649922 -0.724026 11 6 0 3.797592 -1.918106 -1.508614 12 1 0 3.984498 -1.821463 -2.577660 13 6 0 2.668460 -1.301436 -0.964252 14 6 0 3.038544 -2.203113 2.707911 15 1 0 3.054806 -1.208986 3.170671 16 1 0 3.780092 -2.831100 3.211495 17 6 0 0.405145 1.422174 -2.356284 18 6 0 -0.885170 2.075437 -1.845249 19 1 0 2.042194 -2.617212 2.899791 20 6 0 5.880381 -3.344040 -1.324469 21 1 0 5.684692 -4.410766 -1.491695 22 1 0 6.753280 -3.274048 -0.666119 23 1 0 6.152166 -2.905363 -2.290193 24 6 0 1.720497 -0.566673 -1.874214 25 1 0 0.868456 -1.206246 -2.139281 26 1 0 2.236011 -0.304587 -2.807426 27 6 0 2.228041 1.595619 -0.766739 28 1 0 3.146741 1.014263 -0.664051 29 1 0 1.932190 1.934634 0.269321 30 6 0 2.370115 2.751500 -1.779705 31 1 0 3.404203 2.850692 -2.118496 32 1 0 2.085394 3.704288 -1.323621 33 6 0 1.433265 2.392786 -2.948402 34 1 0 2.001326 1.890623 -3.737508 35 1 0 0.947540 3.261924 -3.401360 36 1 0 0.104994 0.677880 -3.098725 37 1 0 -1.487266 2.350198 -2.727623 38 6 0 -0.813975 3.316608 -0.957970 39 1 0 -0.025745 3.229622 -0.233441 40 1 0 -0.638145 4.221829 -1.545346 41 6 0 -2.173426 3.307353 -0.239278 42 1 0 -2.070315 3.635335 0.794407 43 1 0 -2.880526 3.975013 -0.739694 44 6 0 -2.678057 1.849749 -0.327824 45 1 0 -3.598887 1.812893 -0.923810 46 1 0 -2.873497 1.388112 0.637657 47 6 0 -2.244028 0.028127 -1.894646 48 1 0 -2.900312 0.524296 -2.625206 49 1 0 -1.448892 -0.479150 -2.452560 50 6 0 -3.003906 -0.989019 -1.096218 51 6 0 -4.364834 -1.230953 -1.278803 52 1 0 -4.909690 -0.659548 -2.029205 53 6 0 -5.032792 -2.188668 -0.519964 54 6 0 -4.293738 -2.896513 0.436119 55 1 0 -4.800390 -3.645994 1.042970 56 6 0 -2.935137 -2.679657 0.646138 57 6 0 -2.281807 -1.711037 -0.139185 58 6 0 -6.507094 -2.455199 -0.705316 59 1 0 -6.701332 -3.517789 -0.891689 60 1 0 -6.909717 -1.888991 -1.551210 61 1 0 -7.079861 -2.173455 0.186579 62 6 0 -2.148798 -3.435983 1.681305 63 1 0 -1.704058 -2.750619 2.411896 64 1 0 -1.317669 -3.983414 1.222514 65 1 0 -2.783095 -4.149944 2.215880 66 6 0 -0.890581 1.545144 2.436505 67 6 0 -0.532960 1.204691 3.884634 68 1 0 -1.350470 0.639578 4.346287 69 1 0 0.374045 0.591525 3.909415 70 1 0 -0.355644 2.110048 4.476908 71 13 0 -0.084117 0.028147 0.294651 72 1 0 -1.769923 2.165085 2.388702 73 6 0 0.282362 2.310795 1.812416 74 8 0 0.775791 1.766106 0.822794 75 8 0 0.583534 3.453632 2.449066 76 6 0 1.687754 4.158211 1.858440 77 1 0 1.336053 4.745240 1.026801 78 1 0 2.119656 4.806849 2.600115 79 1 0 2.431208 3.458030 1.518245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1283730 0.0912138 0.0751641 Leave Link 202 at Fri May 15 21:27:30 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5179.6502170276 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0942272800 Hartrees. Nuclear repulsion after empirical dispersion term = 5179.5559897476 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4531 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.31D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 360 GePol: Fraction of low-weight points (<1% of avg) = 7.95% GePol: Cavity surface area = 580.451 Ang**2 GePol: Cavity volume = 716.073 Ang**3 Leave Link 301 at Fri May 15 21:27:30 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 682 682 687 690 690 NAtAll= 79 79. Leave Link 302 at Fri May 15 21:27:32 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 21:27:32 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) 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= -1817.90090004638 Leave Link 401 at Fri May 15 21:27:45 2015, MaxMem= 5426380800 cpu: 154.8 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.71223144877 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.71223144877 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 EMaxC= 1.00D-01 BMatC= 1.69D-02 BMatP= 1.69D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.292 Goal= None Shift= 0.000 GapD= 0.292 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=9.78D-04 MaxDP=2.39D-01 OVMax= 1.50D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.56D-04 CP: 9.78D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73264977622 Delta-E= -0.020418327446 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.73264977622 IErMin= 2 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 6.36D-04 BMatP= 1.69D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: -0.696D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.692D-01 0.107D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=3.87D-02 DE=-2.04D-02 OVMax= 5.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 9.74D-01 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73354974293 Delta-E= -0.000899966706 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.73354974293 IErMin= 3 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 6.36D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: -0.595D-01 0.463D+00 0.596D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.593D-01 0.461D+00 0.598D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.02D-05 MaxDP=3.94D-03 DE=-9.00D-04 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.23D-05 CP: 9.74D-01 1.13D+00 7.91D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73382255865 Delta-E= -0.000272815723 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.73382255865 IErMin= 4 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 4.11D-05 BMatP= 3.42D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.170D-01 0.574D-01 0.256D+00 0.703D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.170D-01 0.573D-01 0.256D+00 0.704D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=4.44D-03 DE=-2.73D-04 OVMax= 1.08D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.26D-05 CP: 9.74D-01 1.14D+00 8.68D-01 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73385625114 Delta-E= -0.000033692489 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.73385625114 IErMin= 5 ErrMin= 7.38D-05 ErrMax= 7.38D-05 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 4.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.479D-01 0.233D-01 0.317D+00 0.706D+00 Coeff: 0.179D-02-0.479D-01 0.233D-01 0.317D+00 0.706D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=4.41D-04 DE=-3.37D-05 OVMax= 3.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.16D-06 CP: 9.74D-01 1.14D+00 8.88D-01 1.09D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73386171183 Delta-E= -0.000005460694 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.73386171183 IErMin= 6 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 6.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.254D-01-0.957D-02 0.847D-01 0.319D+00 0.629D+00 Coeff: 0.202D-02-0.254D-01-0.957D-02 0.847D-01 0.319D+00 0.629D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=2.00D-04 DE=-5.46D-06 OVMax= 1.84D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 9.74D-01 1.14D+00 8.95D-01 1.11D+00 1.02D+00 CP: 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73386227835 Delta-E= -0.000000566516 Rises=F Damp=F DIIS: error= 7.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.73386227835 IErMin= 7 ErrMin= 7.38D-06 ErrMax= 7.38D-06 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 5.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-03-0.146D-02-0.598D-02-0.186D-01-0.192D-03 0.195D+00 Coeff-Com: 0.831D+00 Coeff: 0.406D-03-0.146D-02-0.598D-02-0.186D-01-0.192D-03 0.195D+00 Coeff: 0.831D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=9.20D-05 DE=-5.67D-07 OVMax= 1.02D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.10D-07 CP: 9.74D-01 1.14D+00 8.96D-01 1.12D+00 1.05D+00 CP: 1.13D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73386236056 Delta-E= -0.000000082214 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.73386236056 IErMin= 8 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 7.35D-09 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.322D-02-0.743D-03-0.193D-01-0.477D-01-0.226D-01 Coeff-Com: 0.291D+00 0.796D+00 Coeff: -0.150D-03 0.322D-02-0.743D-03-0.193D-01-0.477D-01-0.226D-01 Coeff: 0.291D+00 0.796D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=3.12D-05 DE=-8.22D-08 OVMax= 4.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.79D-07 CP: 9.74D-01 1.14D+00 8.96D-01 1.12D+00 1.06D+00 CP: 1.18D+00 1.27D+00 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73386237452 Delta-E= -0.000000013958 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.73386237452 IErMin= 9 ErrMin= 9.38D-07 ErrMax= 9.38D-07 EMaxC= 1.00D-01 BMatC= 6.19D-10 BMatP= 7.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.795D-04 0.101D-02 0.368D-03-0.336D-02-0.127D-01-0.235D-01 Coeff-Com: -0.163D-02 0.203D+00 0.837D+00 Coeff: -0.795D-04 0.101D-02 0.368D-03-0.336D-02-0.127D-01-0.235D-01 Coeff: -0.163D-02 0.203D+00 0.837D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.40D-05 DE=-1.40D-08 OVMax= 1.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.33D-08 CP: 9.74D-01 1.14D+00 8.96D-01 1.12D+00 1.06D+00 CP: 1.18D+00 1.30D+00 1.21D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73386237615 Delta-E= -0.000000001633 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.73386237615 IErMin=10 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 6.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-05-0.157D-03 0.294D-03 0.204D-02 0.326D-02-0.558D-02 Coeff-Com: -0.500D-01-0.608D-01 0.321D+00 0.790D+00 Coeff: -0.558D-05-0.157D-03 0.294D-03 0.204D-02 0.326D-02-0.558D-02 Coeff: -0.500D-01-0.608D-01 0.321D+00 0.790D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=4.63D-06 DE=-1.63D-09 OVMax= 9.64D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 9.74D-01 1.14D+00 8.96D-01 1.12D+00 1.06D+00 CP: 1.18D+00 1.31D+00 1.25D+00 1.28D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73386237638 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.73386237638 IErMin=11 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.93D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.822D-05-0.187D-03 0.656D-04 0.116D-02 0.279D-02 0.988D-03 Coeff-Com: -0.168D-01-0.485D-01-0.596D-03 0.282D+00 0.780D+00 Coeff: 0.822D-05-0.187D-03 0.656D-04 0.116D-02 0.279D-02 0.988D-03 Coeff: -0.168D-01-0.485D-01-0.596D-03 0.282D+00 0.780D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=2.23D-06 DE=-2.29D-10 OVMax= 3.74D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 9.74D-01 1.14D+00 8.96D-01 1.12D+00 1.06D+00 CP: 1.18D+00 1.31D+00 1.26D+00 1.32D+00 1.21D+00 CP: 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73386237636 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1895.73386237638 IErMin=12 ErrMin= 5.15D-08 ErrMax= 5.15D-08 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-05-0.436D-04-0.187D-04 0.109D-03 0.469D-03 0.116D-02 Coeff-Com: 0.159D-02-0.719D-02-0.471D-01-0.234D-01 0.256D+00 0.819D+00 Coeff: 0.375D-05-0.436D-04-0.187D-04 0.109D-03 0.469D-03 0.116D-02 Coeff: 0.159D-02-0.719D-02-0.471D-01-0.234D-01 0.256D+00 0.819D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=9.66D-09 MaxDP=1.00D-06 DE= 2.55D-11 OVMax= 1.65D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.02D-09 CP: 9.74D-01 1.14D+00 8.96D-01 1.12D+00 1.06D+00 CP: 1.18D+00 1.31D+00 1.27D+00 1.33D+00 1.25D+00 CP: 1.25D+00 1.23D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.73386237645 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1895.73386237645 IErMin=13 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 4.40D-13 BMatP= 2.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-06 0.241D-04-0.180D-04-0.192D-03-0.419D-03 0.197D-03 Coeff-Com: 0.376D-02 0.712D-02-0.161D-01-0.603D-01-0.575D-01 0.249D+00 Coeff-Com: 0.875D+00 Coeff: -0.536D-06 0.241D-04-0.180D-04-0.192D-03-0.419D-03 0.197D-03 Coeff: 0.376D-02 0.712D-02-0.161D-01-0.603D-01-0.575D-01 0.249D+00 Coeff: 0.875D+00 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=8.49D-07 DE=-9.55D-11 OVMax= 8.05D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.73386238 A.U. after 13 cycles Convg = 0.4835D-08 -V/T = 2.0046 KE= 1.887118936590D+03 PE=-1.479362244743D+04 EE= 5.831213658713D+03 Leave Link 502 at Fri May 15 21:41:31 2015, MaxMem= 5426380800 cpu: 9865.1 (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 Fri May 15 21:42:02 2015, MaxMem= 5426380800 cpu: 368.2 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 21:42:02 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 Fri May 15 21:48:22 2015, MaxMem= 5426380800 cpu: 4550.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 5.54224842D-01 4.87299245D+00-1.27773144D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000531677 0.019353664 0.032360386 2 7 0.001825214 -0.001159954 -0.005739482 3 7 -0.000249764 0.012813815 0.001527008 4 8 0.003419880 -0.001201790 0.000484911 5 8 -0.001962549 -0.008138309 -0.018489287 6 6 -0.001616609 0.000411986 0.000479511 7 6 0.000133161 0.000251346 -0.000065469 8 6 0.000381461 -0.000144509 0.000047999 9 1 -0.000001639 -0.000160319 -0.000003482 10 6 0.000188029 -0.000144528 0.000319081 11 6 -0.000479736 -0.000226517 0.000475017 12 1 -0.000067128 0.000078376 -0.000017262 13 6 -0.000535691 -0.000555498 -0.000484947 14 6 -0.000081688 -0.000173635 -0.000093420 15 1 0.000053624 0.000031675 0.000092330 16 1 0.000127634 0.000021901 0.000089450 17 6 0.005891197 0.000943711 0.001817314 18 6 0.002770409 -0.007810588 -0.003101149 19 1 0.000003736 0.000014702 -0.000144155 20 6 -0.000154774 0.000024526 0.000092670 21 1 0.000149764 -0.000035529 -0.000056023 22 1 0.000126748 -0.000095572 -0.000048109 23 1 -0.000052764 0.000029710 -0.000058157 24 6 -0.001415493 0.001345250 0.000190512 25 1 0.000078963 -0.000499886 0.000109982 26 1 0.000762599 -0.000687954 -0.000117998 27 6 0.047697906 0.011403210 -0.022723256 28 1 0.001320642 0.000289369 -0.009259444 29 1 0.063090799 0.017513007 -0.063815909 30 6 -0.001665595 -0.005289465 -0.002091167 31 1 -0.000110598 0.001851621 -0.000130213 32 1 -0.001453142 0.001400415 0.000472703 33 6 0.000559079 0.001306398 0.000847685 34 1 -0.000604996 -0.000186910 -0.000597703 35 1 0.000549997 0.000750253 -0.000069332 36 1 0.000521743 0.001738696 -0.000645143 37 1 0.000562799 -0.001505185 -0.001815265 38 6 -0.006874615 0.003336271 -0.005886147 39 1 0.004170902 0.006095769 -0.002908094 40 1 -0.001134753 -0.000322858 -0.000315473 41 6 0.000239538 -0.001954001 -0.003517863 42 1 -0.001946760 0.002376370 0.002221467 43 1 0.000225491 -0.000016497 0.001788083 44 6 -0.000372920 0.000767472 -0.003765181 45 1 -0.000278200 -0.000668574 0.000637971 46 1 -0.000534300 -0.000880905 -0.000620176 47 6 -0.000704453 -0.000731504 -0.000415133 48 1 -0.000408388 -0.000411870 -0.000637638 49 1 0.000182927 0.000493041 0.000819456 50 6 -0.001675810 0.001401019 0.000746642 51 6 -0.000116628 0.000237054 0.000390598 52 1 -0.000206503 0.000146611 -0.000079523 53 6 -0.000461766 0.000487335 -0.000532615 54 6 0.000919122 0.000012590 0.000159157 55 1 -0.000132881 -0.000175800 0.000016181 56 6 -0.001676130 -0.000822234 0.000107141 57 6 0.010913129 0.002189197 0.001433620 58 6 0.000277022 0.000015998 0.000079426 59 1 -0.000137956 -0.000075418 -0.000046288 60 1 -0.000102757 0.000021686 -0.000040411 61 1 -0.000251687 -0.000055394 0.000030903 62 6 0.000029688 -0.000114590 0.000298753 63 1 -0.000120023 0.000329033 -0.000330371 64 1 0.000056514 0.000045474 -0.000121115 65 1 -0.000157393 -0.000167568 -0.000122392 66 6 0.014450052 -0.025453195 -0.008854471 67 6 -0.001467788 0.001542837 0.007577142 68 1 0.001194860 0.001290299 -0.002286839 69 1 -0.000791759 -0.000826762 -0.001150929 70 1 -0.000865968 -0.000648995 -0.000041293 71 13 -0.002300934 -0.011124767 -0.008245346 72 1 -0.011549310 0.011013914 0.007597678 73 6 -0.044535680 -0.024998174 0.035527688 74 8 -0.091852816 0.006156395 0.113849399 75 8 0.013637281 -0.019608022 -0.045777991 76 6 0.001446376 0.003012434 0.002000132 77 1 -0.005011033 0.007527499 -0.006395240 78 1 -0.000367723 0.001433410 0.010190631 79 1 0.009062489 -0.004432061 -0.003221726 ------------------------------------------------------------------- Cartesian Forces: Max 0.113849399 RMS 0.013594666 Leave Link 716 at Fri May 15 21:48:22 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.110177081 RMS 0.007213502 Search for a local minimum. Step number 2 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .72135D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.98D-02 DEPred=-9.98D-02 R= 7.99D-01 SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1448D+00 Trust test= 7.99D-01 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14347847 RMS(Int)= 0.00698580 Iteration 2 RMS(Cart)= 0.01179842 RMS(Int)= 0.00165689 Iteration 3 RMS(Cart)= 0.00007786 RMS(Int)= 0.00165564 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00165564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 -0.01280 -0.02785 0.00000 -0.02827 2.60911 R2 3.34087 0.03105 0.08132 0.00000 0.08220 3.42307 R3 2.83355 0.00119 0.02027 0.00000 0.02019 2.85374 R4 2.83790 -0.00175 -0.00811 0.00000 -0.00871 2.82919 R5 2.85988 0.00868 0.02894 0.00000 0.02321 2.88309 R6 3.95645 0.02947 0.11166 0.00000 0.11432 4.07077 R7 2.81174 0.00195 0.03019 0.00000 0.03152 2.84326 R8 2.82040 -0.00183 0.00509 0.00000 0.00616 2.82655 R9 2.80545 0.00025 0.00438 0.00000 0.00441 2.80986 R10 4.31683 0.01252 0.17043 0.00000 0.17529 4.49213 R11 2.49926 0.00063 0.00312 0.00000 0.00357 2.50283 R12 3.43284 0.00324 0.00789 0.00000 0.00735 3.44019 R13 2.51710 -0.00661 -0.01532 0.00000 -0.01623 2.50086 R14 3.37861 0.00921 0.02046 0.00000 0.02065 3.39926 R15 2.67072 0.00069 0.00111 0.00000 0.00113 2.67185 R16 2.66172 0.00213 0.00572 0.00000 0.00691 2.66863 R17 2.62505 0.00010 -0.00005 0.00000 -0.00009 2.62496 R18 2.84225 -0.00004 -0.00008 0.00000 -0.00008 2.84218 R19 2.05866 0.00010 0.00021 0.00000 0.00021 2.05887 R20 2.64576 -0.00049 -0.00127 0.00000 -0.00134 2.64442 R21 2.62775 0.00019 0.00004 0.00000 0.00002 2.62778 R22 2.85219 0.00011 0.00023 0.00000 0.00023 2.85242 R23 2.05896 0.00003 0.00005 0.00000 0.00005 2.05901 R24 2.63991 -0.00021 -0.00044 0.00000 -0.00040 2.63950 R25 2.84499 0.00009 -0.00117 0.00000 -0.00039 2.84460 R26 2.07242 0.00008 0.00019 0.00000 0.00019 2.07260 R27 2.06824 0.00010 0.00020 0.00000 0.00020 2.06844 R28 2.07096 -0.00002 0.00002 0.00000 0.00002 2.07098 R29 2.89863 0.00410 0.01987 0.00000 0.01624 2.91487 R30 2.89673 0.00291 0.00589 0.00000 0.00618 2.90291 R31 2.06602 -0.00041 0.00006 0.00000 0.00006 2.06607 R32 2.08436 0.00036 0.00038 0.00000 0.00038 2.08474 R33 2.88630 -0.00129 -0.01230 0.00000 -0.01226 2.87404 R34 2.07368 0.00005 0.00008 0.00000 0.00008 2.07376 R35 2.07033 0.00007 0.00016 0.00000 0.00016 2.07048 R36 2.06917 0.00005 0.00011 0.00000 0.00011 2.06927 R37 2.07465 0.00017 0.00075 0.00000 0.00075 2.07539 R38 2.07468 0.00010 0.00008 0.00000 0.00008 2.07476 R39 2.06364 0.00130 0.00646 0.00000 0.00646 2.07010 R40 2.13454 0.02094 0.14100 0.00000 0.13627 2.27080 R41 2.91676 -0.00129 0.01375 0.00000 0.01185 2.92862 R42 2.44352 0.11018 0.35433 0.00000 0.35730 2.80082 R43 2.06487 0.00036 0.00088 0.00000 0.00088 2.06575 R44 2.06740 0.00175 0.00438 0.00000 0.00438 2.07178 R45 2.91056 -0.00090 0.01659 0.00000 0.01380 2.92436 R46 2.06798 0.00019 0.00006 0.00000 0.00006 2.06803 R47 2.06707 0.00038 0.00126 0.00000 0.00126 2.06833 R48 2.02987 -0.00014 -0.06200 0.00000 -0.06200 1.96786 R49 2.06608 -0.00034 0.00051 0.00000 0.00051 2.06659 R50 2.90595 0.00355 0.00806 0.00000 0.00612 2.91207 R51 2.05859 0.00218 -0.00547 0.00000 -0.00547 2.05312 R52 2.06679 -0.00069 -0.00145 0.00000 -0.00145 2.06535 R53 2.91967 0.00308 0.02567 0.00000 0.02425 2.94392 R54 2.07396 -0.00017 -0.00056 0.00000 -0.00056 2.07339 R55 2.05578 0.00021 -0.00508 0.00000 -0.00508 2.05070 R56 2.07922 0.00036 0.00060 0.00000 0.00060 2.07982 R57 2.07081 -0.00048 -0.00014 0.00000 -0.00014 2.07067 R58 2.83427 -0.00174 -0.00041 0.00000 -0.00086 2.83340 R59 2.63479 0.00017 0.00041 0.00000 0.00052 2.63531 R60 2.64471 0.00160 -0.00034 0.00000 -0.00157 2.64314 R61 2.05839 0.00025 0.00055 0.00000 0.00055 2.05894 R62 2.63156 -0.00034 -0.00015 0.00000 -0.00024 2.63132 R63 2.64652 0.00055 0.00115 0.00000 0.00096 2.64748 R64 2.85277 0.00022 0.00067 0.00000 0.00067 2.85345 R65 2.05858 0.00021 0.00050 0.00000 0.00050 2.05908 R66 2.63000 -0.00008 -0.00014 0.00000 -0.00025 2.62975 R67 2.66029 0.00137 0.00221 0.00000 0.00230 2.66258 R68 2.84209 -0.00030 -0.00077 0.00000 -0.00077 2.84133 R69 2.07144 0.00010 0.00024 0.00000 0.00024 2.07168 R70 2.06857 0.00008 0.00019 0.00000 0.00019 2.06876 R71 2.07261 0.00017 0.00037 0.00000 0.00037 2.07298 R72 2.07120 -0.00016 -0.00050 0.00000 -0.00050 2.07069 R73 2.07091 0.00009 0.00020 0.00000 0.00020 2.07111 R74 2.06823 0.00019 0.00047 0.00000 0.00047 2.06870 R75 2.89127 0.00243 0.00803 0.00000 0.00803 2.89930 R76 2.03517 0.01619 0.02633 0.00000 0.02633 2.06150 R77 2.89782 -0.00939 -0.02471 0.00000 -0.02613 2.87169 R78 2.07078 -0.00227 -0.00540 0.00000 -0.00540 2.06538 R79 2.06944 -0.00016 -0.00042 0.00000 -0.00042 2.06902 R80 2.07173 -0.00054 -0.00142 0.00000 -0.00142 2.07031 R81 3.79778 0.00629 0.00348 0.00000 0.00879 3.80657 R82 2.32944 -0.00283 0.00913 0.00000 0.00855 2.33798 R83 2.53681 -0.03542 -0.05503 0.00000 -0.05503 2.48178 R84 2.71528 0.00795 0.02593 0.00000 0.02593 2.74121 R85 2.03523 0.01102 0.02644 0.00000 0.02644 2.06167 R86 2.03297 0.00900 0.02193 0.00000 0.02193 2.05490 R87 2.03417 0.01036 0.02432 0.00000 0.02432 2.05848 A1 2.09404 0.01242 0.04817 0.00000 0.04988 2.14393 A2 1.89027 0.00097 -0.02277 0.00000 -0.02324 1.86703 A3 1.87075 -0.00054 0.02289 0.00000 0.01935 1.89009 A4 1.99396 -0.00189 0.00080 0.00000 0.00300 1.99696 A5 1.93380 -0.00670 -0.02907 0.00000 -0.02598 1.90782 A6 1.84054 -0.00106 0.00026 0.00000 -0.00070 1.83984 A7 1.93476 0.00872 0.02479 0.00000 0.02333 1.95809 A8 1.82725 0.00009 -0.03104 0.00000 -0.03422 1.79303 A9 1.94687 -0.00548 -0.01777 0.00000 -0.01956 1.92732 A10 1.86636 0.00571 0.04508 0.00000 0.04737 1.91373 A11 1.92334 0.00055 -0.01082 0.00000 -0.00957 1.91377 A12 2.02445 0.00147 0.06760 0.00000 0.06504 2.08949 A13 1.87566 -0.00250 -0.05060 0.00000 -0.04951 1.82615 A14 2.30473 0.00073 0.00659 0.00000 0.00462 2.30935 A15 2.27183 -0.00099 0.01034 0.00000 0.01126 2.28308 A16 2.07485 -0.00243 -0.00980 0.00000 -0.01034 2.06451 A17 2.13374 0.00362 0.01367 0.00000 0.01427 2.14801 A18 2.07410 -0.00110 -0.00346 0.00000 -0.00362 2.07048 A19 2.08207 0.00095 0.00287 0.00000 0.00300 2.08507 A20 2.06970 -0.00032 -0.00116 0.00000 -0.00123 2.06847 A21 2.13141 -0.00063 -0.00171 0.00000 -0.00178 2.12964 A22 2.06847 0.00009 0.00023 0.00000 0.00020 2.06868 A23 2.13934 -0.00020 -0.00039 0.00000 -0.00034 2.13900 A24 2.07536 0.00011 0.00018 0.00000 0.00015 2.07550 A25 2.05002 -0.00007 -0.00033 0.00000 -0.00026 2.04976 A26 2.11243 0.00019 0.00030 0.00000 0.00027 2.11270 A27 2.12067 -0.00013 0.00002 0.00000 -0.00001 2.12066 A28 2.08422 -0.00028 -0.00062 0.00000 -0.00070 2.08352 A29 2.12542 0.00076 0.00178 0.00000 0.00195 2.12737 A30 2.07354 -0.00048 -0.00116 0.00000 -0.00125 2.07229 A31 2.09523 -0.00033 -0.00041 0.00000 -0.00069 2.09454 A32 2.10624 0.00103 0.00395 0.00000 0.00488 2.11112 A33 2.08157 -0.00071 -0.00360 0.00000 -0.00426 2.07731 A34 1.94031 0.00007 0.00013 0.00000 0.00013 1.94044 A35 1.94011 0.00004 0.00019 0.00000 0.00019 1.94029 A36 1.93656 -0.00020 -0.00048 0.00000 -0.00048 1.93608 A37 1.89223 -0.00009 -0.00029 0.00000 -0.00029 1.89194 A38 1.85681 0.00008 0.00025 0.00000 0.00025 1.85706 A39 1.89507 0.00010 0.00021 0.00000 0.00021 1.89528 A40 1.96116 0.00404 0.06470 0.00000 0.06532 2.02648 A41 1.83835 -0.00141 -0.01759 0.00000 -0.01611 1.82223 A42 1.86090 -0.00045 -0.02783 0.00000 -0.02773 1.83317 A43 2.00780 0.00271 0.00330 0.00000 -0.00100 2.00680 A44 1.86005 -0.00457 -0.03870 0.00000 -0.03607 1.82398 A45 1.93145 -0.00040 0.01528 0.00000 0.01462 1.94607 A46 1.88555 -0.00306 -0.04707 0.00000 -0.04919 1.83636 A47 1.91051 -0.00128 0.00236 0.00000 0.00229 1.91280 A48 1.83132 0.00269 0.04583 0.00000 0.04772 1.87904 A49 1.87419 -0.00211 0.00380 0.00000 0.00462 1.87881 A50 2.09487 0.00623 0.05825 0.00000 0.05699 2.15187 A51 1.86267 -0.00286 -0.06526 0.00000 -0.06431 1.79836 A52 1.94562 0.00019 0.00047 0.00000 0.00047 1.94610 A53 1.94344 0.00019 0.00041 0.00000 0.00041 1.94385 A54 1.94301 -0.00013 -0.00029 0.00000 -0.00029 1.94271 A55 1.87105 -0.00018 -0.00048 0.00000 -0.00048 1.87057 A56 1.87477 -0.00007 -0.00018 0.00000 -0.00018 1.87459 A57 1.88245 -0.00001 0.00003 0.00000 0.00003 1.88249 A58 1.99350 -0.00182 -0.00916 0.00000 -0.00980 1.98370 A59 1.85224 0.00301 0.00916 0.00000 0.00953 1.86176 A60 1.89936 -0.00098 -0.00207 0.00000 -0.00207 1.89729 A61 1.92868 -0.00153 -0.00181 0.00000 -0.00168 1.92699 A62 1.91199 0.00161 0.00485 0.00000 0.00511 1.91710 A63 1.87367 -0.00021 -0.00054 0.00000 -0.00062 1.87305 A64 1.89354 -0.00004 0.00880 0.00000 0.00970 1.90324 A65 1.87708 -0.00861 -0.04151 0.00000 -0.04656 1.83052 A66 1.87328 0.00101 -0.01709 0.00000 -0.01323 1.86005 A67 1.86907 0.00231 -0.00399 0.00000 -0.00254 1.86654 A68 1.96378 -0.00094 -0.00547 0.00000 -0.00788 1.95591 A69 1.98375 0.00561 0.05628 0.00000 0.05673 2.04047 A70 2.19905 0.01528 0.07635 0.00000 0.07783 2.27688 A71 1.93754 0.00029 -0.00869 0.00000 -0.00886 1.92868 A72 1.93333 0.00162 0.01326 0.00000 0.01427 1.94760 A73 1.84168 -0.00123 0.00212 0.00000 0.00044 1.84212 A74 1.87182 -0.00041 -0.00118 0.00000 -0.00138 1.87044 A75 1.94070 -0.00042 -0.01060 0.00000 -0.00890 1.93179 A76 1.93999 0.00020 0.00530 0.00000 0.00437 1.94436 A77 1.83624 0.00368 0.01395 0.00000 0.01249 1.84873 A78 1.91362 -0.00029 0.00449 0.00000 0.00553 1.91915 A79 1.94469 -0.00192 -0.01387 0.00000 -0.01422 1.93047 A80 1.91589 -0.00329 -0.02795 0.00000 -0.02652 1.88937 A81 1.98151 0.00121 0.02126 0.00000 0.02091 2.00242 A82 1.87184 0.00049 0.00129 0.00000 0.00120 1.87304 A83 1.93932 0.00005 0.00961 0.00000 0.00926 1.94857 A84 1.94789 0.00078 0.00316 0.00000 0.00397 1.95186 A85 1.79815 -0.00191 -0.01998 0.00000 -0.02033 1.77782 A86 1.88747 -0.00207 -0.01922 0.00000 -0.01939 1.86808 A87 1.91027 0.00268 0.02183 0.00000 0.02334 1.93361 A88 1.98040 0.00063 0.00622 0.00000 0.00494 1.98534 A89 1.93691 0.00097 0.00524 0.00000 0.00539 1.94230 A90 1.93268 -0.00103 -0.00989 0.00000 -0.01018 1.92250 A91 1.84174 0.00108 0.01010 0.00000 0.00951 1.85125 A92 1.88763 -0.00110 -0.00783 0.00000 -0.00776 1.87987 A93 1.94909 0.00160 0.01655 0.00000 0.01705 1.96614 A94 1.91615 -0.00151 -0.01399 0.00000 -0.01439 1.90177 A95 1.86560 -0.00056 0.01340 0.00000 0.01571 1.88131 A96 1.89449 0.00122 -0.00318 0.00000 -0.00358 1.89091 A97 1.90276 -0.00122 -0.00812 0.00000 -0.01060 1.89217 A98 1.91436 -0.00322 -0.04150 0.00000 -0.04220 1.87216 A99 1.99123 0.00425 0.03933 0.00000 0.03888 2.03011 A100 1.89332 -0.00053 -0.00104 0.00000 -0.00005 1.89327 A101 1.89431 -0.00226 -0.02393 0.00000 -0.02356 1.87075 A102 1.89104 0.00032 0.00841 0.00000 0.00756 1.89859 A103 1.95967 0.00340 0.02616 0.00000 0.02713 1.98680 A104 1.87917 0.00049 0.00267 0.00000 0.00278 1.88194 A105 1.93595 -0.00001 -0.00104 0.00000 -0.00199 1.93396 A106 1.90151 -0.00203 -0.01280 0.00000 -0.01251 1.88900 A107 2.14420 -0.00009 0.00015 0.00000 -0.00056 2.14364 A108 2.04036 -0.00116 -0.00185 0.00000 -0.00121 2.03915 A109 2.09862 0.00124 0.00169 0.00000 0.00165 2.10027 A110 2.07995 0.00012 0.00034 0.00000 0.00026 2.08021 A111 2.11317 -0.00008 -0.00012 0.00000 0.00003 2.11320 A112 2.09007 -0.00004 -0.00022 0.00000 -0.00029 2.08978 A113 2.05611 -0.00033 -0.00076 0.00000 -0.00091 2.05520 A114 2.12111 0.00022 0.00052 0.00000 0.00059 2.12171 A115 2.10593 0.00011 0.00025 0.00000 0.00033 2.10626 A116 2.07443 -0.00031 -0.00054 0.00000 -0.00046 2.07397 A117 2.14054 0.00049 0.00069 0.00000 0.00052 2.14106 A118 2.06822 -0.00019 -0.00014 0.00000 -0.00006 2.06816 A119 2.06698 0.00063 0.00028 0.00000 0.00039 2.06736 A120 2.13637 -0.00021 -0.00027 0.00000 -0.00033 2.13605 A121 2.07983 -0.00043 0.00000 0.00000 -0.00006 2.07977 A122 2.09680 0.00123 -0.00506 0.00000 -0.00480 2.09200 A123 2.09535 0.00072 0.00664 0.00000 0.00611 2.10146 A124 2.09093 -0.00196 -0.00176 0.00000 -0.00167 2.08925 A125 1.94451 0.00012 0.00023 0.00000 0.00023 1.94474 A126 1.94203 0.00004 0.00010 0.00000 0.00010 1.94213 A127 1.94422 0.00024 0.00079 0.00000 0.00079 1.94501 A128 1.88058 -0.00010 -0.00025 0.00000 -0.00025 1.88033 A129 1.86998 -0.00018 -0.00052 0.00000 -0.00052 1.86947 A130 1.87911 -0.00015 -0.00043 0.00000 -0.00043 1.87868 A131 1.93531 -0.00057 -0.00137 0.00000 -0.00137 1.93393 A132 1.93862 -0.00006 -0.00021 0.00000 -0.00021 1.93842 A133 1.94038 0.00000 -0.00009 0.00000 -0.00009 1.94029 A134 1.85843 0.00020 0.00042 0.00000 0.00042 1.85885 A135 1.89389 0.00038 0.00102 0.00000 0.00102 1.89491 A136 1.89458 0.00008 0.00031 0.00000 0.00031 1.89489 A137 1.93699 0.00419 0.01431 0.00000 0.01419 1.95118 A138 1.90338 0.00486 0.01925 0.00000 0.02005 1.92343 A139 1.89289 -0.01132 -0.04498 0.00000 -0.04526 1.84763 A140 1.94008 -0.00595 -0.02326 0.00000 -0.02361 1.91647 A141 1.89391 0.00833 0.02800 0.00000 0.02764 1.92155 A142 1.89554 -0.00040 0.00544 0.00000 0.00652 1.90206 A143 1.91678 -0.00260 -0.00764 0.00000 -0.00765 1.90914 A144 1.91729 -0.00087 -0.00215 0.00000 -0.00217 1.91512 A145 1.94484 0.00135 0.00544 0.00000 0.00544 1.95028 A146 1.89611 0.00063 0.00054 0.00000 0.00051 1.89662 A147 1.89541 0.00069 0.00122 0.00000 0.00123 1.89664 A148 1.89253 0.00086 0.00267 0.00000 0.00267 1.89520 A149 2.61989 0.00816 0.05911 0.00000 0.05966 2.67955 A150 1.54803 0.01112 0.09672 0.00000 0.09493 1.64296 A151 1.83256 -0.00162 -0.02596 0.00000 -0.02559 1.80697 A152 1.57704 0.00716 0.01249 0.00000 0.01227 1.58932 A153 1.43580 -0.01438 -0.04409 0.00000 -0.04593 1.38987 A154 1.38289 -0.00581 -0.04195 0.00000 -0.04415 1.33875 A155 1.52360 -0.00292 -0.01322 0.00000 -0.01152 1.51209 A156 2.02603 -0.01390 -0.05512 0.00000 -0.05696 1.96907 A157 1.24335 0.02060 0.09297 0.00000 0.09658 1.33993 A158 1.53183 -0.00163 -0.01314 0.00000 -0.01486 1.51698 A159 1.61853 0.00109 0.04712 0.00000 0.05755 1.67608 A160 1.65572 -0.00051 -0.01051 0.00000 -0.01291 1.64281 A161 1.50834 0.00398 -0.00704 0.00000 -0.00995 1.49839 A162 1.99576 0.01255 0.03486 0.00000 0.03383 2.02959 A163 1.98630 0.02299 0.05278 0.00000 0.05329 2.03959 A164 2.30112 -0.03554 -0.08764 0.00000 -0.08713 2.21399 A165 1.96371 -0.03289 -0.12287 0.00000 -0.12110 1.84261 A166 2.27055 0.03315 0.12171 0.00000 0.11790 2.38845 A167 2.00626 0.00072 0.00598 0.00000 0.00727 2.01352 A168 1.97678 0.02609 0.09262 0.00000 0.09262 2.06940 A169 1.91105 -0.00037 0.00084 0.00000 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3.13858 -0.00135 -0.00613 0.00000 -0.00431 3.13428 D265 2.10124 0.00056 -0.00136 0.00000 -0.00142 2.09982 D266 -1.03884 0.00194 0.00156 0.00000 0.00168 -1.03716 D267 -2.07088 -0.00193 -0.00975 0.00000 -0.00954 -2.08042 D268 1.07224 -0.00056 -0.00683 0.00000 -0.00645 1.06578 D269 2.86808 0.00955 0.04572 0.00000 0.04029 2.90837 D270 0.00400 0.00050 0.00800 0.00000 0.00710 0.01110 D271 -0.51839 0.01587 0.08297 0.00000 0.07407 -0.44432 D272 2.90071 0.00682 0.04524 0.00000 0.04088 2.94158 D273 -1.87379 0.01989 0.13544 0.00000 0.12418 -1.74961 D274 1.54531 0.01084 0.09772 0.00000 0.09099 1.63629 D275 1.02372 0.01035 0.06661 0.00000 0.05935 1.08308 D276 -1.84036 0.00129 0.02889 0.00000 0.02616 -1.81420 D277 -2.80484 0.00456 0.00745 0.00000 0.00919 -2.79566 D278 -0.00043 0.00114 -0.00086 0.00000 -0.00129 -0.00172 D279 0.33488 0.00295 0.00386 0.00000 0.00591 0.34080 D280 3.13930 -0.00047 -0.00445 0.00000 -0.00456 3.13474 D281 3.13688 -0.00204 -0.00941 0.00000 -0.00927 3.12761 D282 -0.00285 -0.00043 -0.00583 0.00000 -0.00597 -0.00882 D283 1.44664 0.00099 0.00483 0.00000 0.00484 1.45148 D284 -2.74801 -0.00165 -0.00690 0.00000 -0.00674 -2.75475 D285 -0.65706 -0.00318 -0.01379 0.00000 -0.01396 -0.67102 Item Value Threshold Converged? Maximum Force 0.110177 0.000450 NO RMS Force 0.007214 0.000300 NO Maximum Displacement 0.810367 0.001800 NO RMS Displacement 0.146660 0.001200 NO Predicted change in Energy=-1.940081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 21:48:22 2015, MaxMem= 5426380800 cpu: 5.4 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.45D-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 8 0 -1.046575 0.376248 1.876662 2 7 0 1.107397 0.713011 -1.309938 3 7 0 -1.668373 1.122057 -1.057624 4 8 0 1.421984 -0.743088 0.986827 5 8 0 -0.958865 -1.457420 0.069017 6 6 0 2.425198 -1.345342 0.366350 7 6 0 3.353745 -2.074032 1.144731 8 6 0 4.428933 -2.695011 0.521936 9 1 0 5.134674 -3.253126 1.136316 10 6 0 4.640993 -2.626716 -0.859582 11 6 0 3.725900 -1.899913 -1.613251 12 1 0 3.867965 -1.815180 -2.690202 13 6 0 2.622808 -1.272229 -1.030023 14 6 0 3.142159 -2.148156 2.631942 15 1 0 3.180391 -1.151333 3.087787 16 1 0 3.902081 -2.775404 3.108559 17 6 0 0.329363 1.423984 -2.391461 18 6 0 -0.973607 2.118592 -1.945319 19 1 0 2.153286 -2.558081 2.866727 20 6 0 5.810735 -3.330706 -1.503401 21 1 0 5.605417 -4.398424 -1.652009 22 1 0 6.711207 -3.257602 -0.883512 23 1 0 6.042429 -2.902105 -2.484050 24 6 0 1.642986 -0.547881 -1.913868 25 1 0 0.776226 -1.187072 -2.129082 26 1 0 2.116372 -0.304920 -2.874229 27 6 0 2.271435 1.606098 -0.891536 28 1 0 3.185876 1.004515 -0.847904 29 1 0 2.016436 1.937918 0.234897 30 6 0 2.366328 2.733667 -1.950466 31 1 0 3.380529 2.796070 -2.353553 32 1 0 2.128677 3.713179 -1.519142 33 6 0 1.359940 2.346112 -3.060308 34 1 0 1.901412 1.799032 -3.838208 35 1 0 0.862744 3.192963 -3.543625 36 1 0 -0.000560 0.632859 -3.070150 37 1 0 -1.582660 2.298234 -2.847442 38 6 0 -1.002144 3.464874 -1.238375 39 1 0 -0.236301 3.547024 -0.537560 40 1 0 -0.884627 4.295327 -1.940144 41 6 0 -2.377365 3.428926 -0.544001 42 1 0 -2.338202 3.901877 0.433337 43 1 0 -3.116234 3.966184 -1.143944 44 6 0 -2.782778 1.926681 -0.467759 45 1 0 -3.672533 1.797159 -1.096558 46 1 0 -3.000857 1.536823 0.521217 47 6 0 -2.229844 0.008583 -1.867466 48 1 0 -2.882707 0.458631 -2.630706 49 1 0 -1.408912 -0.499629 -2.385604 50 6 0 -2.977523 -1.010320 -1.060664 51 6 0 -4.327900 -1.292853 -1.264161 52 1 0 -4.874906 -0.747535 -2.032617 53 6 0 -4.983263 -2.256839 -0.502513 54 6 0 -4.240416 -2.932176 0.474653 55 1 0 -4.736584 -3.687986 1.082791 56 6 0 -2.891042 -2.678452 0.701307 57 6 0 -2.250676 -1.700167 -0.084892 58 6 0 -6.447095 -2.565374 -0.707539 59 1 0 -6.610218 -3.635299 -0.882147 60 1 0 -6.850969 -2.021739 -1.567656 61 1 0 -7.042383 -2.287235 0.170882 62 6 0 -2.100636 -3.405184 1.753842 63 1 0 -1.684113 -2.701308 2.483064 64 1 0 -1.249458 -3.935186 1.311381 65 1 0 -2.724337 -4.130406 2.286235 66 6 0 -0.820148 1.450207 2.714293 67 6 0 -0.416497 0.998113 4.123754 68 1 0 -1.221874 0.399907 4.557416 69 1 0 0.487293 0.382483 4.069762 70 1 0 -0.219262 1.850926 4.782584 71 13 0 -0.080048 0.082361 0.373111 72 1 0 -1.709411 2.079752 2.768539 73 6 0 0.308684 2.243217 2.076988 74 8 0 0.769532 1.789533 1.022250 75 8 0 0.696196 3.331162 2.702264 76 6 0 1.783107 4.106967 2.135741 77 1 0 1.393219 4.770907 1.362810 78 1 0 2.212630 4.695526 2.942937 79 1 0 2.549232 3.456604 1.715430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1232402 0.0888454 0.0754769 Leave Link 202 at Fri May 15 21:48:23 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5114.2342543659 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0895565013 Hartrees. Nuclear repulsion after empirical dispersion term = 5114.1446978646 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4684 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 = 357 GePol: Fraction of low-weight points (<1% of avg) = 7.62% GePol: Cavity surface area = 596.925 Ang**2 GePol: Cavity volume = 728.980 Ang**3 Leave Link 301 at Fri May 15 21:48:23 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 682 686 690 691 691 NAtAll= 79 79. Leave Link 302 at Fri May 15 21:48:25 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 21:48:25 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1817.96814955626 Leave Link 401 at Fri May 15 21:48:38 2015, MaxMem= 5426380800 cpu: 152.2 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.70794864822 DIIS: error= 3.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.70794864822 IErMin= 1 ErrMin= 3.13D-03 ErrMax= 3.13D-03 EMaxC= 1.00D-01 BMatC= 5.77D-02 BMatP= 5.77D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.55D-03 MaxDP=4.57D-01 OVMax= 2.69D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-03 CP: 9.62D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.77799619333 Delta-E= -0.070047545109 Rises=F Damp=F DIIS: error= 9.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.77799619333 IErMin= 2 ErrMin= 9.62D-04 ErrMax= 9.62D-04 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 5.77D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.62D-03 Coeff-Com: -0.807D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.799D-01 0.108D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=7.59D-02 DE=-7.00D-02 OVMax= 9.34D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 9.56D-01 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78100419879 Delta-E= -0.003008005467 Rises=F Damp=F DIIS: error= 7.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.78100419879 IErMin= 3 ErrMin= 7.87D-04 ErrMax= 7.87D-04 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 2.17D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 Coeff-Com: -0.657D-01 0.511D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.651D-01 0.507D+00 0.558D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=9.07D-05 MaxDP=5.05D-03 DE=-3.01D-03 OVMax= 4.52D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.30D-05 CP: 9.55D-01 1.14D+00 7.88D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78210320640 Delta-E= -0.001099007611 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.78210320640 IErMin= 4 ErrMin= 2.97D-04 ErrMax= 2.97D-04 EMaxC= 1.00D-01 BMatC= 1.16D-04 BMatP= 1.44D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: -0.937D-02-0.494D-02 0.200D+00 0.815D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.934D-02-0.493D-02 0.199D+00 0.815D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=3.58D-03 DE=-1.10D-03 OVMax= 1.54D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.61D-05 CP: 9.55D-01 1.14D+00 8.87D-01 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78220756996 Delta-E= -0.000104363553 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.78220756996 IErMin= 5 ErrMin= 1.83D-04 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 1.90D-05 BMatP= 1.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.238D-02-0.553D-01 0.362D-01 0.381D+00 0.636D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.237D-02-0.552D-01 0.361D-01 0.380D+00 0.637D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=9.15D-06 MaxDP=5.75D-04 DE=-1.04D-04 OVMax= 5.75D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.18D-06 CP: 9.55D-01 1.14D+00 9.07D-01 1.06D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78222347801 Delta-E= -0.000015908055 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.78222347801 IErMin= 6 ErrMin= 5.08D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.90D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-02-0.240D-01-0.223D-02 0.941D-01 0.280D+00 0.651D+00 Coeff: 0.185D-02-0.240D-01-0.223D-02 0.941D-01 0.280D+00 0.651D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=2.04D-04 DE=-1.59D-05 OVMax= 2.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 9.55D-01 1.14D+00 9.13D-01 1.07D+00 1.03D+00 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78222508593 Delta-E= -0.000001607923 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.78222508593 IErMin= 7 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-03 0.946D-03-0.656D-02-0.308D-01-0.160D-01 0.208D+00 Coeff-Com: 0.844D+00 Coeff: 0.231D-03 0.946D-03-0.656D-02-0.308D-01-0.160D-01 0.208D+00 Coeff: 0.844D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.35D-04 DE=-1.61D-06 OVMax= 1.58D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.61D-07 CP: 9.55D-01 1.14D+00 9.14D-01 1.08D+00 1.07D+00 CP: 1.12D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78222534710 Delta-E= -0.000000261166 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.78222534710 IErMin= 8 ErrMin= 4.34D-06 ErrMax= 4.34D-06 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.318D-02-0.179D-02-0.212D-01-0.398D-01-0.109D-01 Coeff-Com: 0.266D+00 0.805D+00 Coeff: -0.141D-03 0.318D-02-0.179D-02-0.212D-01-0.398D-01-0.109D-01 Coeff: 0.266D+00 0.805D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=5.92D-05 DE=-2.61D-07 OVMax= 6.70D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 9.55D-01 1.14D+00 9.14D-01 1.08D+00 1.08D+00 CP: 1.17D+00 1.25D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78222538050 Delta-E= -0.000000033403 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.78222538050 IErMin= 9 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-04 0.772D-03 0.200D-03-0.265D-02-0.909D-02-0.234D-01 Coeff-Com: -0.114D-01 0.223D+00 0.823D+00 Coeff: -0.612D-04 0.772D-03 0.200D-03-0.265D-02-0.909D-02-0.234D-01 Coeff: -0.114D-01 0.223D+00 0.823D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.76D-05 DE=-3.34D-08 OVMax= 2.75D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 9.55D-01 1.14D+00 9.14D-01 1.08D+00 1.08D+00 CP: 1.17D+00 1.28D+00 1.25D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78222538434 Delta-E= -0.000000003834 Rises=F Damp=F DIIS: error= 7.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.78222538434 IErMin=10 ErrMin= 7.08D-07 ErrMax= 7.08D-07 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-06-0.226D-03 0.379D-03 0.249D-02 0.302D-02-0.782D-02 Coeff-Com: -0.480D-01-0.456D-01 0.315D+00 0.781D+00 Coeff: -0.332D-06-0.226D-03 0.379D-03 0.249D-02 0.302D-02-0.782D-02 Coeff: -0.480D-01-0.456D-01 0.315D+00 0.781D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=9.31D-08 MaxDP=8.43D-06 DE=-3.83D-09 OVMax= 1.29D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.61D-08 CP: 9.55D-01 1.14D+00 9.14D-01 1.08D+00 1.08D+00 CP: 1.17D+00 1.28D+00 1.28D+00 1.18D+00 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78222538506 Delta-E= -0.000000000724 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.78222538506 IErMin=11 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-05-0.177D-03 0.115D-03 0.122D-02 0.214D-02-0.247D-03 Coeff-Com: -0.158D-01-0.419D-01 0.116D-01 0.269D+00 0.775D+00 Coeff: 0.732D-05-0.177D-03 0.115D-03 0.122D-02 0.214D-02-0.247D-03 Coeff: -0.158D-01-0.419D-01 0.116D-01 0.269D+00 0.775D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=3.43D-06 DE=-7.24D-10 OVMax= 4.44D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 9.55D-01 1.14D+00 9.14D-01 1.08D+00 1.08D+00 CP: 1.17D+00 1.28D+00 1.30D+00 1.22D+00 1.19D+00 CP: 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78222538521 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 8.13D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1895.78222538521 IErMin=12 ErrMin= 8.13D-08 ErrMax= 8.13D-08 EMaxC= 1.00D-01 BMatC= 5.40D-12 BMatP= 4.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-05-0.399D-04-0.291D-05 0.153D-03 0.418D-03 0.831D-03 Coeff-Com: 0.558D-04-0.895D-02-0.335D-01-0.470D-02 0.252D+00 0.794D+00 Coeff: 0.291D-05-0.399D-04-0.291D-05 0.153D-03 0.418D-03 0.831D-03 Coeff: 0.558D-04-0.895D-02-0.335D-01-0.470D-02 0.252D+00 0.794D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.07D-06 DE=-1.45D-10 OVMax= 1.71D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.85D-09 CP: 9.55D-01 1.14D+00 9.14D-01 1.08D+00 1.08D+00 CP: 1.17D+00 1.28D+00 1.30D+00 1.22D+00 1.24D+00 CP: 1.27D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.78222538527 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1895.78222538527 IErMin=13 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 8.89D-13 BMatP= 5.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-06 0.177D-04-0.198D-04-0.162D-03-0.234D-03 0.313D-03 Coeff-Com: 0.278D-02 0.435D-02-0.134D-01-0.480D-01-0.466D-01 0.267D+00 Coeff-Com: 0.834D+00 Coeff: -0.337D-06 0.177D-04-0.198D-04-0.162D-03-0.234D-03 0.313D-03 Coeff: 0.278D-02 0.435D-02-0.134D-01-0.480D-01-0.466D-01 0.267D+00 Coeff: 0.834D+00 Gap= 0.286 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=8.46D-07 DE=-6.00D-11 OVMax= 7.00D-07 Error on total polarization charges = 0.00869 SCF Done: E(RwB97XD) = -1895.78222539 A.U. after 13 cycles Convg = 0.6270D-08 -V/T = 2.0049 KE= 1.886466874802D+03 PE=-1.466270828541D+04 EE= 5.766314487355D+03 Leave Link 502 at Fri May 15 22:02:08 2015, MaxMem= 5426380800 cpu: 9666.8 (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 = 228 Leave Link 701 at Fri May 15 22:02:39 2015, MaxMem= 5426380800 cpu: 375.0 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 22:02:39 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 Fri May 15 22:08:39 2015, MaxMem= 5426380800 cpu: 4319.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 5.05058025D-01 4.90683933D+00-1.34497225D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006528269 0.006527938 0.008806821 2 7 -0.004284494 0.001615275 0.001453283 3 7 -0.002385560 0.022939426 0.004670870 4 8 0.004992500 0.000032938 -0.003632889 5 8 0.005601808 -0.000469761 -0.011624141 6 6 -0.002912965 -0.000906938 0.000443844 7 6 0.000569396 0.000596841 -0.000240019 8 6 0.000312336 -0.000309339 0.000291580 9 1 -0.000040289 -0.000105301 0.000023781 10 6 0.000526782 -0.000065206 -0.000081133 11 6 -0.000123558 -0.000319255 0.000795124 12 1 -0.000023001 0.000081144 -0.000005861 13 6 -0.001404791 -0.002008561 0.000967220 14 6 -0.000094300 -0.000206599 0.000011613 15 1 0.000022998 -0.000002741 0.000062217 16 1 0.000124681 0.000031086 0.000014971 17 6 0.011966570 0.007032707 0.001044421 18 6 0.008819352 -0.020542555 -0.005793374 19 1 0.000027292 0.000035882 -0.000106028 20 6 -0.000171188 -0.000029622 0.000147875 21 1 0.000125516 -0.000015275 -0.000081723 22 1 0.000116767 -0.000027114 -0.000115769 23 1 -0.000042924 0.000016937 -0.000046184 24 6 -0.002387375 -0.002531098 0.001511515 25 1 0.000641388 -0.000390527 0.000545137 26 1 0.001369390 -0.001285240 -0.000140625 27 6 -0.003362072 0.004012464 0.028491620 28 1 -0.003607797 0.000898556 -0.005144900 29 1 0.039900075 0.015269622 -0.076188206 30 6 -0.005908303 -0.003670296 0.002510286 31 1 -0.000428371 0.001598302 0.000086236 32 1 -0.001368019 -0.001202644 0.000241154 33 6 0.001268865 -0.001106248 0.000681646 34 1 -0.002053855 -0.000141402 -0.001827904 35 1 0.002895197 0.001691277 0.001367699 36 1 0.003191946 0.004818011 -0.001983895 37 1 0.001800144 -0.007477058 -0.005280136 38 6 -0.020061764 -0.007223422 -0.015789514 39 1 0.028919341 -0.004071514 0.028566326 40 1 -0.002050437 -0.001436819 -0.001632025 41 6 0.001758188 -0.006064732 -0.001981193 42 1 -0.000814705 0.000131764 0.004571789 43 1 -0.000555094 0.000295844 0.001385970 44 6 0.002531856 0.002514051 -0.004240024 45 1 -0.001047753 -0.003738950 0.001149822 46 1 -0.000876742 0.000630574 0.005466456 47 6 -0.002608267 0.000756133 -0.002999095 48 1 -0.000386837 -0.002253371 -0.002203844 49 1 -0.000640463 0.001008604 0.001531972 50 6 -0.002893041 0.003237568 0.002059684 51 6 -0.000666530 0.000736673 0.000849871 52 1 -0.000069294 0.000064928 -0.000009884 53 6 -0.000259298 0.000332498 -0.000543088 54 6 0.000646396 0.000086102 -0.000008662 55 1 -0.000025811 -0.000037236 -0.000015337 56 6 -0.001564481 -0.000433080 0.000179466 57 6 0.003439130 -0.000048488 -0.000524144 58 6 0.000402893 -0.000013421 0.000076051 59 1 -0.000143719 -0.000003484 -0.000032270 60 1 -0.000048755 -0.000016851 -0.000014744 61 1 -0.000113621 -0.000005438 -0.000018384 62 6 0.000087110 -0.000282469 0.000312850 63 1 -0.000050660 0.000299270 -0.000113859 64 1 0.000004703 -0.000002370 -0.000096353 65 1 -0.000000886 -0.000046459 -0.000142474 66 6 0.006239407 -0.015562345 -0.010694069 67 6 0.001670695 0.002602805 0.003450097 68 1 -0.000168704 0.000291109 -0.001689301 69 1 -0.000552429 -0.000768055 -0.000750651 70 1 -0.000752265 0.000160238 -0.000064263 71 13 -0.002786853 -0.007324769 0.002569534 72 1 -0.004380591 0.007609809 0.004107768 73 6 -0.013346916 -0.005344798 0.006319238 74 8 -0.040608976 0.016511856 0.055693330 75 8 0.010234906 -0.001395729 -0.015906542 76 6 -0.000588535 -0.000530527 -0.001648123 77 1 -0.001907716 -0.000749680 -0.000944729 78 1 -0.003087963 -0.001876390 0.002486417 79 1 -0.000021393 -0.002425055 -0.000590190 ------------------------------------------------------------------- Cartesian Forces: Max 0.076188206 RMS 0.009018061 Leave Link 716 at Fri May 15 22:08:40 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049848093 RMS 0.004518194 Search for a local minimum. Step number 3 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45182D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00348 0.00397 0.00641 0.00644 Eigenvalues --- 0.00663 0.00711 0.00712 0.00829 0.00946 Eigenvalues --- 0.01112 0.01228 0.01295 0.01456 0.01491 Eigenvalues --- 0.01523 0.01543 0.01571 0.01586 0.01646 Eigenvalues --- 0.01702 0.01876 0.02001 0.02077 0.02098 Eigenvalues --- 0.02110 0.02132 0.02137 0.02152 0.02159 Eigenvalues --- 0.02170 0.02175 0.02179 0.02181 0.02261 Eigenvalues --- 0.02323 0.02382 0.02512 0.02925 0.03136 Eigenvalues --- 0.03299 0.03463 0.03604 0.03673 0.04034 Eigenvalues --- 0.04140 0.04196 0.04209 0.04416 0.04614 Eigenvalues --- 0.04721 0.04962 0.04994 0.04996 0.05111 Eigenvalues --- 0.05217 0.05306 0.05447 0.05511 0.05550 Eigenvalues --- 0.05612 0.05651 0.05785 0.05795 0.05825 Eigenvalues --- 0.05897 0.05992 0.06124 0.06378 0.06629 Eigenvalues --- 0.06783 0.06988 0.07081 0.07082 0.07094 Eigenvalues --- 0.07096 0.07121 0.07129 0.07145 0.07210 Eigenvalues --- 0.07233 0.07251 0.07273 0.07516 0.07654 Eigenvalues --- 0.07809 0.07945 0.08264 0.08731 0.09001 Eigenvalues --- 0.09185 0.09438 0.09531 0.10095 0.10194 Eigenvalues --- 0.10562 0.10689 0.10858 0.11135 0.11552 Eigenvalues --- 0.12113 0.13430 0.14359 0.14680 0.15479 Eigenvalues --- 0.15845 0.15974 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 0.16191 0.16523 0.17857 Eigenvalues --- 0.18432 0.19179 0.19451 0.20525 0.21638 Eigenvalues --- 0.23467 0.23474 0.23497 0.23544 0.23594 Eigenvalues --- 0.24192 0.24864 0.24984 0.24987 0.24996 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25125 Eigenvalues --- 0.25161 0.25918 0.26343 0.26875 0.27221 Eigenvalues --- 0.27551 0.28438 0.28638 0.28887 0.29262 Eigenvalues --- 0.29621 0.30153 0.30535 0.30886 0.31089 Eigenvalues --- 0.31156 0.31406 0.31426 0.31943 0.31953 Eigenvalues --- 0.32214 0.32568 0.33132 0.33364 0.33669 Eigenvalues --- 0.33921 0.33943 0.33945 0.33980 0.33989 Eigenvalues --- 0.34051 0.34052 0.34058 0.34110 0.34118 Eigenvalues --- 0.34139 0.34144 0.34148 0.34181 0.34217 Eigenvalues --- 0.34249 0.34288 0.34307 0.34316 0.34319 Eigenvalues --- 0.34345 0.34410 0.34437 0.34447 0.34484 Eigenvalues --- 0.34531 0.34719 0.34775 0.34865 0.34889 Eigenvalues --- 0.34902 0.34903 0.34916 0.36824 0.37202 Eigenvalues --- 0.37230 0.37230 0.37556 0.39070 0.39460 Eigenvalues --- 0.41226 0.41479 0.41976 0.42540 0.43984 Eigenvalues --- 0.44140 0.45144 0.45409 0.46524 0.46575 Eigenvalues --- 0.46842 0.47116 0.53025 0.54350 0.58523 Eigenvalues --- 0.86145 RFO step: Lambda=-4.65910255D-02 EMin= 3.43401818D-03 Quartic linear search produced a step of 0.07342. Iteration 1 RMS(Cart)= 0.06465115 RMS(Int)= 0.00242433 Iteration 2 RMS(Cart)= 0.00435492 RMS(Int)= 0.00046286 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00046282 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60911 -0.00426 -0.00208 -0.01280 -0.01496 2.59415 R2 3.42307 0.00868 0.00604 0.03826 0.04452 3.46759 R3 2.85374 -0.00660 0.00148 -0.01666 -0.01470 2.83904 R4 2.82919 0.00337 -0.00064 0.00893 0.00822 2.83741 R5 2.88309 -0.00312 0.00170 -0.00811 -0.00851 2.87457 R6 4.07077 0.00737 0.00839 0.05819 0.06610 4.13687 R7 2.84326 -0.01219 0.00231 -0.03227 -0.02914 2.81412 R8 2.82655 -0.00318 0.00045 -0.01028 -0.00972 2.81683 R9 2.80986 0.00009 0.00032 0.00194 0.00229 2.81215 R10 4.49213 -0.01389 0.01287 -0.05962 -0.04699 4.44513 R11 2.50283 -0.00337 0.00026 -0.00563 -0.00527 2.49756 R12 3.44019 0.00231 0.00054 0.00769 0.00809 3.44828 R13 2.50086 0.00291 -0.00119 0.00226 0.00098 2.50184 R14 3.39926 0.00373 0.00152 0.01492 0.01634 3.41560 R15 2.67185 0.00071 0.00008 0.00159 0.00167 2.67352 R16 2.66863 -0.00222 0.00051 -0.00462 -0.00383 2.66481 R17 2.62496 0.00007 -0.00001 0.00017 0.00016 2.62512 R18 2.84218 0.00002 -0.00001 0.00004 0.00004 2.84221 R19 2.05887 0.00005 0.00002 0.00015 0.00017 2.05904 R20 2.64442 -0.00018 -0.00010 -0.00045 -0.00055 2.64387 R21 2.62778 0.00029 0.00000 0.00066 0.00067 2.62844 R22 2.85242 0.00009 0.00002 0.00028 0.00030 2.85272 R23 2.05901 0.00003 0.00000 0.00008 0.00009 2.05910 R24 2.63950 0.00023 -0.00003 0.00037 0.00035 2.63985 R25 2.84460 0.00066 -0.00003 0.00236 0.00254 2.84714 R26 2.07260 0.00004 0.00001 0.00013 0.00015 2.07275 R27 2.06844 0.00007 0.00001 0.00022 0.00024 2.06868 R28 2.07098 -0.00005 0.00000 -0.00013 -0.00013 2.07085 R29 2.91487 -0.00601 0.00119 -0.01915 -0.01745 2.89742 R30 2.90291 -0.00215 0.00045 -0.00717 -0.00650 2.89640 R31 2.06607 -0.00180 0.00000 -0.00476 -0.00476 2.06132 R32 2.08474 0.00047 0.00003 0.00133 0.00136 2.08610 R33 2.87404 0.00051 -0.00090 0.00339 0.00225 2.87628 R34 2.07376 0.00003 0.00001 0.00010 0.00010 2.07387 R35 2.07048 0.00003 0.00001 0.00009 0.00010 2.07059 R36 2.06927 0.00004 0.00001 0.00011 0.00012 2.06939 R37 2.07539 -0.00047 0.00005 -0.00115 -0.00110 2.07430 R38 2.07476 0.00010 0.00001 0.00028 0.00028 2.07504 R39 2.07010 -0.00318 0.00047 -0.00742 -0.00694 2.06316 R40 2.27080 -0.03879 0.01000 -0.08020 -0.07162 2.19919 R41 2.92862 -0.00688 0.00087 -0.01988 -0.01935 2.90927 R42 2.80082 0.04985 0.02623 0.23417 0.26124 3.06206 R43 2.06575 -0.00010 0.00006 -0.00015 -0.00008 2.06567 R44 2.07178 -0.00036 0.00032 -0.00037 -0.00005 2.07173 R45 2.92436 -0.00755 0.00101 -0.02643 -0.02608 2.89828 R46 2.06803 0.00039 0.00000 0.00102 0.00103 2.06906 R47 2.06833 -0.00033 0.00009 -0.00068 -0.00059 2.06774 R48 1.96786 0.04083 -0.00455 0.09697 0.09242 2.06028 R49 2.06659 -0.00079 0.00004 -0.00198 -0.00194 2.06465 R50 2.91207 0.00138 0.00045 0.00768 0.00796 2.92003 R51 2.05312 0.00453 -0.00040 0.01074 0.01034 2.06346 R52 2.06535 -0.00003 -0.00011 -0.00026 -0.00037 2.06498 R53 2.94392 -0.00749 0.00178 -0.02062 -0.01891 2.92500 R54 2.07339 0.00013 -0.00004 0.00026 0.00022 2.07361 R55 2.05070 0.00402 -0.00037 0.00968 0.00931 2.06001 R56 2.07982 0.00028 0.00004 0.00083 0.00087 2.08070 R57 2.07067 -0.00163 -0.00001 -0.00437 -0.00438 2.06630 R58 2.83340 -0.00309 -0.00006 -0.01095 -0.01081 2.82259 R59 2.63531 -0.00001 0.00004 0.00000 0.00003 2.63534 R60 2.64314 0.00306 -0.00012 0.00416 0.00413 2.64727 R61 2.05894 0.00008 0.00004 0.00028 0.00033 2.05927 R62 2.63132 -0.00064 -0.00002 -0.00143 -0.00142 2.62990 R63 2.64748 0.00027 0.00007 0.00063 0.00073 2.64821 R64 2.85345 -0.00009 0.00005 -0.00016 -0.00011 2.85334 R65 2.05908 0.00004 0.00004 0.00017 0.00021 2.05929 R66 2.62975 -0.00003 -0.00002 -0.00005 -0.00006 2.62969 R67 2.66258 0.00109 0.00017 0.00275 0.00289 2.66548 R68 2.84133 0.00003 -0.00006 -0.00001 -0.00007 2.84126 R69 2.07168 0.00003 0.00002 0.00011 0.00013 2.07180 R70 2.06876 0.00001 0.00001 0.00006 0.00007 2.06883 R71 2.07298 0.00006 0.00003 0.00020 0.00023 2.07321 R72 2.07069 0.00003 -0.00004 0.00001 -0.00003 2.07067 R73 2.07111 0.00005 0.00001 0.00016 0.00017 2.07128 R74 2.06870 0.00000 0.00003 0.00007 0.00010 2.06880 R75 2.89930 -0.00036 0.00059 0.00004 0.00063 2.89993 R76 2.06150 0.00821 0.00193 0.02361 0.02554 2.08704 R77 2.87169 -0.00106 -0.00192 -0.00845 -0.01068 2.86101 R78 2.06538 -0.00043 -0.00040 -0.00189 -0.00229 2.06309 R79 2.06902 0.00002 -0.00003 -0.00001 -0.00004 2.06898 R80 2.07031 -0.00004 -0.00010 -0.00031 -0.00041 2.06989 R81 3.80657 0.00846 0.00065 0.05434 0.05690 3.86346 R82 2.33798 -0.01091 0.00063 -0.01052 -0.01005 2.32794 R83 2.48178 -0.01519 -0.00404 -0.03486 -0.03890 2.44288 R84 2.74121 -0.00758 0.00190 -0.01337 -0.01147 2.72974 R85 2.06167 0.00066 0.00194 0.00534 0.00729 2.06895 R86 2.05490 0.00048 0.00161 0.00427 0.00588 2.06078 R87 2.05848 0.00133 0.00179 0.00670 0.00849 2.06697 A1 2.14393 -0.00052 0.00366 0.01006 0.01414 2.15807 A2 1.86703 0.00329 -0.00171 0.01868 0.01684 1.88387 A3 1.89009 -0.00582 0.00142 -0.03724 -0.03616 1.85393 A4 1.99696 0.00141 0.00022 0.00724 0.00783 2.00479 A5 1.90782 0.00045 -0.00191 0.00900 0.00818 1.91600 A6 1.83984 -0.00291 -0.00005 -0.01717 -0.01719 1.82265 A7 1.95809 0.00377 0.00171 0.02122 0.02223 1.98032 A8 1.79303 0.01061 -0.00251 0.04459 0.04188 1.83492 A9 1.92732 -0.00510 -0.00144 -0.01918 -0.02109 1.90623 A10 1.91373 -0.00431 0.00348 -0.01887 -0.01447 1.89925 A11 1.91377 -0.00025 -0.00070 0.00756 0.00739 1.92116 A12 2.08949 -0.00897 0.00477 -0.04685 -0.04240 2.04708 A13 1.82615 0.00729 -0.00364 0.03038 0.02660 1.85275 A14 2.30935 0.00260 0.00034 0.00844 0.00820 2.31755 A15 2.28308 -0.00710 0.00083 -0.01782 -0.01723 2.26586 A16 2.06451 0.00036 -0.00076 0.00089 0.00009 2.06460 A17 2.14801 -0.00046 0.00105 -0.00118 -0.00010 2.14791 A18 2.07048 0.00011 -0.00027 0.00037 0.00009 2.07057 A19 2.08507 0.00052 0.00022 0.00210 0.00233 2.08740 A20 2.06847 -0.00004 -0.00009 -0.00023 -0.00033 2.06815 A21 2.12964 -0.00049 -0.00013 -0.00186 -0.00200 2.12763 A22 2.06868 0.00025 0.00002 0.00085 0.00085 2.06953 A23 2.13900 -0.00060 -0.00003 -0.00216 -0.00216 2.13683 A24 2.07550 0.00035 0.00001 0.00131 0.00132 2.07682 A25 2.04976 -0.00046 -0.00002 -0.00140 -0.00139 2.04837 A26 2.11270 0.00048 0.00002 0.00159 0.00160 2.11429 A27 2.12066 -0.00002 0.00000 -0.00019 -0.00021 2.12046 A28 2.08352 -0.00035 -0.00005 -0.00136 -0.00143 2.08209 A29 2.12737 0.00082 0.00014 0.00341 0.00357 2.13095 A30 2.07229 -0.00047 -0.00009 -0.00204 -0.00215 2.07015 A31 2.09454 -0.00039 -0.00005 -0.00229 -0.00241 2.09213 A32 2.11112 0.00028 0.00036 0.00299 0.00351 2.11463 A33 2.07731 0.00011 -0.00031 -0.00063 -0.00105 2.07626 A34 1.94044 0.00009 0.00001 0.00044 0.00045 1.94089 A35 1.94029 -0.00006 0.00001 -0.00030 -0.00029 1.94000 A36 1.93608 -0.00013 -0.00004 -0.00067 -0.00070 1.93538 A37 1.89194 -0.00004 -0.00002 -0.00032 -0.00034 1.89159 A38 1.85706 0.00004 0.00002 0.00030 0.00032 1.85738 A39 1.89528 0.00011 0.00002 0.00059 0.00060 1.89588 A40 2.02648 -0.01064 0.00480 -0.05476 -0.04961 1.97686 A41 1.82223 0.00569 -0.00118 0.03546 0.03410 1.85633 A42 1.83317 0.00381 -0.00204 0.02480 0.02325 1.85642 A43 2.00680 0.00326 -0.00007 -0.00185 -0.00190 2.00491 A44 1.82398 0.00191 -0.00265 0.01976 0.01743 1.84141 A45 1.94607 -0.00436 0.00107 -0.02346 -0.02300 1.92307 A46 1.83636 0.01372 -0.00361 0.05871 0.05479 1.89115 A47 1.91280 -0.00405 0.00017 -0.01768 -0.01683 1.89597 A48 1.87904 -0.00936 0.00350 -0.04896 -0.04500 1.83405 A49 1.87881 -0.00548 0.00034 -0.02664 -0.02599 1.85282 A50 2.15187 -0.00627 0.00418 -0.03342 -0.02882 2.12304 A51 1.79836 0.01063 -0.00472 0.06500 0.06018 1.85854 A52 1.94610 0.00018 0.00003 0.00099 0.00102 1.94712 A53 1.94385 0.00023 0.00003 0.00128 0.00131 1.94516 A54 1.94271 -0.00014 -0.00002 -0.00085 -0.00087 1.94184 A55 1.87057 -0.00014 -0.00004 -0.00056 -0.00060 1.86997 A56 1.87459 -0.00008 -0.00001 -0.00060 -0.00061 1.87398 A57 1.88249 -0.00006 0.00000 -0.00035 -0.00035 1.88214 A58 1.98370 0.00122 -0.00072 0.00662 0.00589 1.98960 A59 1.86176 0.00065 0.00070 0.00328 0.00396 1.86573 A60 1.89729 0.00028 -0.00015 0.00555 0.00544 1.90273 A61 1.92699 -0.00134 -0.00012 -0.00718 -0.00738 1.91962 A62 1.91710 -0.00107 0.00038 -0.00923 -0.00883 1.90828 A63 1.87305 0.00027 -0.00005 0.00123 0.00112 1.87417 A64 1.90324 -0.00249 0.00071 -0.01122 -0.01003 1.89321 A65 1.83052 0.00023 -0.00342 -0.01318 -0.01862 1.81190 A66 1.86005 0.00400 -0.00097 0.02692 0.02676 1.88681 A67 1.86654 0.00308 -0.00019 0.03028 0.03057 1.89710 A68 1.95591 0.00029 -0.00058 0.00161 0.00061 1.95652 A69 2.04047 -0.00519 0.00416 -0.03558 -0.03062 2.00985 A70 2.27688 0.01003 0.00571 0.05559 0.06110 2.33797 A71 1.92868 0.00176 -0.00065 0.01116 0.01044 1.93912 A72 1.94760 -0.00187 0.00105 -0.00767 -0.00621 1.94139 A73 1.84212 0.00065 0.00003 -0.00141 -0.00198 1.84014 A74 1.87044 0.00021 -0.00010 0.00109 0.00090 1.87135 A75 1.93179 -0.00121 -0.00065 -0.00188 -0.00210 1.92970 A76 1.94436 0.00046 0.00032 -0.00117 -0.00098 1.94338 A77 1.84873 -0.00289 0.00092 -0.01547 -0.01472 1.83400 A78 1.91915 -0.00140 0.00041 -0.00156 -0.00080 1.91835 A79 1.93047 0.00415 -0.00104 0.01709 0.01565 1.94611 A80 1.88937 0.00416 -0.00195 0.02358 0.02160 1.91098 A81 2.00242 -0.00307 0.00154 -0.01987 -0.01805 1.98437 A82 1.87304 -0.00093 0.00009 -0.00308 -0.00295 1.87009 A83 1.94857 -0.00172 0.00068 -0.00473 -0.00431 1.94426 A84 1.95186 -0.00182 0.00029 -0.01389 -0.01322 1.93864 A85 1.77782 0.00434 -0.00149 0.02062 0.01884 1.79666 A86 1.86808 0.00190 -0.00142 0.00841 0.00691 1.87499 A87 1.93361 -0.00017 0.00171 0.00249 0.00457 1.93818 A88 1.98534 -0.00268 0.00036 -0.01336 -0.01314 1.97220 A89 1.94230 0.00076 0.00040 0.00376 0.00400 1.94630 A90 1.92250 0.00116 -0.00075 0.00761 0.00696 1.92946 A91 1.85125 -0.00162 0.00070 -0.00600 -0.00527 1.84598 A92 1.87987 -0.00071 -0.00057 -0.00481 -0.00538 1.87449 A93 1.96614 -0.00001 0.00125 -0.00304 -0.00158 1.96456 A94 1.90177 0.00049 -0.00106 0.00294 0.00166 1.90343 A95 1.88131 -0.00469 0.00115 -0.02522 -0.02392 1.85739 A96 1.89091 0.00044 -0.00026 0.01084 0.01052 1.90144 A97 1.89217 0.00392 -0.00078 0.01245 0.01101 1.90318 A98 1.87216 0.00591 -0.00310 0.03630 0.03347 1.90563 A99 2.03011 -0.00389 0.00285 -0.02675 -0.02414 2.00597 A100 1.89327 -0.00147 0.00000 -0.00524 -0.00506 1.88822 A101 1.87075 0.00420 -0.00173 0.01987 0.01821 1.88897 A102 1.89859 -0.00065 0.00055 -0.00693 -0.00629 1.89230 A103 1.98680 -0.00378 0.00199 -0.00594 -0.00431 1.98250 A104 1.88194 -0.00093 0.00020 -0.00294 -0.00275 1.87919 A105 1.93396 -0.00010 -0.00015 -0.00055 -0.00061 1.93336 A106 1.88900 0.00133 -0.00092 -0.00355 -0.00446 1.88454 A107 2.14364 -0.00023 -0.00004 0.00094 0.00096 2.14460 A108 2.03915 -0.00133 -0.00009 -0.00807 -0.00826 2.03089 A109 2.10027 0.00155 0.00012 0.00694 0.00702 2.10729 A110 2.08021 0.00015 0.00002 0.00100 0.00102 2.08124 A111 2.11320 -0.00026 0.00000 -0.00174 -0.00175 2.11144 A112 2.08978 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-0.00916 -0.00779 -2.01282 D205 2.15584 -0.00084 0.00187 -0.01247 -0.01038 2.14546 D206 -2.10101 0.00053 -0.00151 0.01052 0.00865 -2.09237 D207 2.14928 -0.00064 -0.00020 -0.00796 -0.00826 2.14102 D208 0.02697 -0.00068 0.00021 -0.01127 -0.01086 0.01611 D209 2.09710 0.00110 -0.00088 0.01650 0.01527 2.11236 D210 0.06421 -0.00007 0.00042 -0.00198 -0.00164 0.06256 D211 -2.05811 -0.00011 0.00083 -0.00530 -0.00424 -2.06235 D212 2.08460 0.00192 -0.00198 0.00998 0.00791 2.09251 D213 -1.07363 0.00136 -0.00289 -0.00293 -0.00582 -1.07946 D214 -0.02541 -0.00079 -0.00104 -0.01127 -0.01233 -0.03774 D215 3.09954 -0.00135 -0.00194 -0.02418 -0.02606 3.07348 D216 -2.08550 -0.00041 -0.00064 -0.00523 -0.00596 -2.09146 D217 1.03946 -0.00097 -0.00154 -0.01814 -0.01969 1.01976 D218 -0.01209 -0.00053 -0.00063 -0.01061 -0.01126 -0.02335 D219 3.12986 -0.00094 -0.00053 -0.01589 -0.01642 3.11344 D220 -3.13648 0.00007 0.00030 0.00288 0.00320 -3.13328 D221 0.00547 -0.00033 0.00041 -0.00241 -0.00196 0.00351 D222 -0.02447 0.00223 -0.00050 0.03210 0.03156 0.00709 D223 -3.13312 0.00064 0.00076 0.01204 0.01276 -3.12037 D224 3.10093 0.00167 -0.00138 0.01947 0.01808 3.11901 D225 -0.00773 0.00007 -0.00013 -0.00059 -0.00072 -0.00845 D226 0.00041 0.00023 -0.00030 0.00201 0.00167 0.00209 D227 3.13470 0.00022 -0.00019 0.00220 0.00199 3.13668 D228 -3.14082 -0.00018 -0.00020 -0.00331 -0.00351 3.13885 D229 -0.00654 -0.00019 -0.00009 -0.00311 -0.00320 -0.00974 D230 3.13846 -0.00016 0.00018 -0.00172 -0.00153 3.13694 D231 -0.00412 0.00015 -0.00008 0.00146 0.00136 -0.00276 D232 0.00411 -0.00015 0.00008 -0.00192 -0.00184 0.00227 D233 -3.13848 0.00016 -0.00019 0.00126 0.00106 -3.13742 D234 2.20089 0.00000 -0.00006 -0.00011 -0.00018 2.20072 D235 0.10191 0.00000 -0.00006 -0.00007 -0.00013 0.10177 D236 -1.99515 0.00003 -0.00006 0.00021 0.00015 -1.99500 D237 -0.94822 -0.00001 0.00005 0.00008 0.00013 -0.94808 D238 -3.04721 -0.00001 0.00006 0.00012 0.00018 -3.04703 D239 1.13892 0.00002 0.00005 0.00041 0.00046 1.13938 D240 0.00187 -0.00041 0.00035 -0.00439 -0.00401 -0.00214 D241 3.13934 -0.00054 0.00041 -0.00603 -0.00557 3.13376 D242 -3.14072 -0.00010 0.00009 -0.00122 -0.00113 3.14134 D243 -0.00325 -0.00024 0.00015 -0.00286 -0.00269 -0.00594 D244 -3.10438 -0.00141 0.00103 -0.01659 -0.01543 -3.11981 D245 0.00409 0.00028 -0.00024 0.00385 0.00358 0.00768 D246 0.04120 -0.00129 0.00096 -0.01501 -0.01392 0.02728 D247 -3.13351 0.00041 -0.00030 0.00543 0.00509 -3.12842 D248 -2.10782 0.00001 -0.00005 0.00035 0.00029 -2.10753 D249 2.11300 0.00010 -0.00001 0.00113 0.00111 2.11411 D250 0.00107 0.00009 -0.00003 0.00110 0.00107 0.00214 D251 1.02962 -0.00012 0.00002 -0.00129 -0.00126 1.02835 D252 -1.03275 -0.00003 0.00005 -0.00050 -0.00044 -1.03319 D253 3.13851 -0.00004 0.00004 -0.00053 -0.00049 3.13802 D254 -1.05881 -0.00003 -0.00103 -0.00194 -0.00307 -1.06188 D255 1.02026 -0.00098 -0.00142 -0.01173 -0.01322 1.00703 D256 3.12342 0.00015 -0.00102 0.00001 -0.00110 3.12232 D257 1.08164 0.00198 0.00036 0.02120 0.02149 1.10313 D258 -3.12247 0.00103 -0.00004 0.01141 0.01133 -3.11114 D259 -1.01931 0.00216 0.00036 0.02314 0.02346 -0.99585 D260 -3.10730 -0.00103 0.00116 -0.00829 -0.00702 -3.11432 D261 -1.02823 -0.00198 0.00076 -0.01808 -0.01717 -1.04540 D262 1.07493 -0.00085 0.00116 -0.00634 -0.00504 1.06989 D263 -0.01192 -0.00119 -0.00054 -0.00835 -0.00858 -0.02050 D264 3.13428 -0.00057 -0.00032 -0.00286 -0.00225 3.13203 D265 2.09982 0.00050 -0.00010 0.00589 0.00556 2.10538 D266 -1.03716 0.00113 0.00012 0.01137 0.01189 -1.02527 D267 -2.08042 -0.00131 -0.00070 -0.01665 -0.01764 -2.09806 D268 1.06578 -0.00069 -0.00047 -0.01117 -0.01131 1.05447 D269 2.90837 0.00530 0.00296 0.02854 0.03036 2.93873 D270 0.01110 0.00202 0.00052 0.01436 0.01391 0.02500 D271 -0.44432 0.00611 0.00544 0.03961 0.04255 -0.40177 D272 2.94158 0.00283 0.00300 0.02542 0.02610 2.96768 D273 -1.74961 0.00354 0.00912 0.02571 0.03426 -1.71536 D274 1.63629 0.00026 0.00668 0.01153 0.01781 1.65410 D275 1.08308 0.00356 0.00436 0.02731 0.03075 1.11382 D276 -1.81420 0.00028 0.00192 0.01313 0.01430 -1.79990 D277 -2.79566 0.00195 0.00067 0.01400 0.01629 -2.77936 D278 -0.00172 -0.00091 -0.00009 -0.00644 -0.00611 -0.00783 D279 0.34080 0.00136 0.00043 0.00828 0.01019 0.35098 D280 3.13474 -0.00151 -0.00033 -0.01216 -0.01222 3.12252 D281 3.12761 -0.00097 -0.00068 -0.01322 -0.01403 3.11358 D282 -0.00882 -0.00035 -0.00044 -0.00740 -0.00770 -0.01652 D283 1.45148 -0.00061 0.00036 -0.01297 -0.01274 1.43875 D284 -2.75475 -0.00103 -0.00049 -0.01700 -0.01744 -2.77219 D285 -0.67102 -0.00119 -0.00102 -0.01899 -0.01995 -0.69097 Item Value Threshold Converged? Maximum Force 0.049848 0.000450 NO RMS Force 0.004518 0.000300 NO Maximum Displacement 0.348517 0.001800 NO RMS Displacement 0.066267 0.001200 NO Predicted change in Energy=-2.855663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 22:08:40 2015, MaxMem= 5426380800 cpu: 6.0 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.78D-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 8 0 -1.083303 0.388529 1.888234 2 7 0 1.117327 0.695305 -1.347127 3 7 0 -1.650902 1.104254 -1.058266 4 8 0 1.425937 -0.711826 1.007006 5 8 0 -0.934309 -1.471765 0.030705 6 6 0 2.436973 -1.317784 0.409192 7 6 0 3.370749 -2.014332 1.211965 8 6 0 4.452838 -2.647211 0.613390 9 1 0 5.160585 -3.180601 1.247276 10 6 0 4.665979 -2.622114 -0.769130 11 6 0 3.745293 -1.926131 -1.545392 12 1 0 3.889099 -1.873632 -2.624211 13 6 0 2.636418 -1.286266 -0.986431 14 6 0 3.155472 -2.045212 2.700192 15 1 0 3.184058 -1.034890 3.126239 16 1 0 3.919588 -2.651247 3.197394 17 6 0 0.352358 1.382378 -2.442494 18 6 0 -0.934551 2.056128 -1.951802 19 1 0 2.169360 -2.456389 2.943904 20 6 0 5.840966 -3.337367 -1.390975 21 1 0 5.644542 -4.410899 -1.506422 22 1 0 6.741905 -3.238290 -0.775291 23 1 0 6.068279 -2.937845 -2.384907 24 6 0 1.658077 -0.592452 -1.898261 25 1 0 0.796088 -1.244585 -2.089514 26 1 0 2.139892 -0.393714 -2.864751 27 6 0 2.266972 1.623286 -0.985061 28 1 0 3.186349 1.035807 -0.945190 29 1 0 2.006387 1.981773 0.091004 30 6 0 2.336224 2.736011 -2.046744 31 1 0 3.345269 2.825946 -2.457382 32 1 0 2.071969 3.710135 -1.618776 33 6 0 1.344823 2.319114 -3.140162 34 1 0 1.877282 1.777692 -3.928932 35 1 0 0.834371 3.162139 -3.615573 36 1 0 0.027980 0.599066 -3.128825 37 1 0 -1.552310 2.229535 -2.850098 38 6 0 -0.905463 3.371782 -1.187022 39 1 0 -0.082409 3.398424 -0.472511 40 1 0 -0.776971 4.218110 -1.865929 41 6 0 -2.270128 3.380984 -0.462258 42 1 0 -2.191134 3.819358 0.534696 43 1 0 -2.998090 3.972673 -1.022661 44 6 0 -2.737585 1.905833 -0.427010 45 1 0 -3.650757 1.802516 -1.026612 46 1 0 -2.938118 1.510982 0.569090 47 6 0 -2.234964 0.008065 -1.877873 48 1 0 -2.892290 0.458724 -2.637582 49 1 0 -1.422268 -0.501770 -2.402466 50 6 0 -2.974986 -1.010220 -1.073853 51 6 0 -4.329109 -1.285289 -1.262243 52 1 0 -4.887121 -0.724289 -2.011501 53 6 0 -4.971754 -2.266288 -0.512959 54 6 0 -4.211193 -2.962816 0.435849 55 1 0 -4.697554 -3.731775 1.035567 56 6 0 -2.858688 -2.713562 0.648138 57 6 0 -2.225381 -1.719230 -0.126307 58 6 0 -6.438523 -2.571628 -0.700615 59 1 0 -6.604840 -3.637336 -0.897068 60 1 0 -6.857083 -2.008880 -1.541243 61 1 0 -7.019989 -2.314239 0.193400 62 6 0 -2.054819 -3.460476 1.676009 63 1 0 -1.629118 -2.768823 2.411578 64 1 0 -1.209605 -3.981627 1.211903 65 1 0 -2.671481 -4.196012 2.202529 66 6 0 -0.894503 1.462804 2.721766 67 6 0 -0.489341 1.039123 4.139957 68 1 0 -1.289095 0.426468 4.560610 69 1 0 0.425786 0.439508 4.098569 70 1 0 -0.321884 1.902332 4.793103 71 13 0 -0.088210 0.087617 0.376162 72 1 0 -1.799968 2.092619 2.778296 73 6 0 0.200212 2.285706 2.076347 74 8 0 0.690262 1.861915 1.028585 75 8 0 0.594865 3.383108 2.634086 76 6 0 1.664272 4.139385 2.024949 77 1 0 1.251775 4.760976 1.223606 78 1 0 2.067622 4.761536 2.824617 79 1 0 2.438212 3.471576 1.635805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1232835 0.0891453 0.0757257 Leave Link 202 at Fri May 15 22:08:41 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5119.8370465385 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0906345499 Hartrees. Nuclear repulsion after empirical dispersion term = 5119.7464119886 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4634 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.32D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 339 GePol: Fraction of low-weight points (<1% of avg) = 7.32% GePol: Cavity surface area = 593.830 Ang**2 GePol: Cavity volume = 727.101 Ang**3 Leave Link 301 at Fri May 15 22:08:41 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 686 686 686 690 691 NAtAll= 79 79. Leave Link 302 at Fri May 15 22:08:42 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 22:08:43 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) 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= -1817.98789213899 Leave Link 401 at Fri May 15 22:08:55 2015, MaxMem= 5426380800 cpu: 152.8 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.79781288345 DIIS: error= 1.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.79781288345 IErMin= 1 ErrMin= 1.53D-03 ErrMax= 1.53D-03 EMaxC= 1.00D-01 BMatC= 1.20D-02 BMatP= 1.20D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 GapD= 0.305 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.76D-04 MaxDP=1.59D-01 OVMax= 1.19D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.92D-04 CP: 9.88D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81357026876 Delta-E= -0.015757385316 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.81357026876 IErMin= 2 ErrMin= 4.86D-04 ErrMax= 4.86D-04 EMaxC= 1.00D-01 BMatC= 6.44D-04 BMatP= 1.20D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: -0.493D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.490D-01 0.105D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.29D-04 MaxDP=3.60D-02 DE=-1.58D-02 OVMax= 4.33D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.34D-05 CP: 9.86D-01 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81434101800 Delta-E= -0.000770749231 Rises=F Damp=F DIIS: error= 4.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.81434101800 IErMin= 3 ErrMin= 4.20D-04 ErrMax= 4.20D-04 EMaxC= 1.00D-01 BMatC= 4.12D-04 BMatP= 6.44D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 Coeff-Com: -0.704D-01 0.482D+00 0.588D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.701D-01 0.480D+00 0.590D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=2.90D-03 DE=-7.71D-04 OVMax= 2.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 9.86D-01 1.15D+00 9.21D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81467641177 Delta-E= -0.000335393773 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.81467641177 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 4.12D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.209D-01 0.723D-01 0.219D+00 0.730D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D-01 0.722D-01 0.218D+00 0.730D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.51D-03 DE=-3.35D-04 OVMax= 8.41D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.65D-06 CP: 9.85D-01 1.15D+00 9.81D-01 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81469939699 Delta-E= -0.000022985224 Rises=F Damp=F DIIS: error= 7.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.81469939699 IErMin= 5 ErrMin= 7.76D-05 ErrMax= 7.76D-05 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 2.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-02-0.531D-01-0.325D-03 0.375D+00 0.676D+00 Coeff: 0.247D-02-0.531D-01-0.325D-03 0.375D+00 0.676D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=2.91D-04 DE=-2.30D-05 OVMax= 3.85D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 9.85D-01 1.15D+00 1.02D+00 1.18D+00 8.32D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81470643965 Delta-E= -0.000007042656 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.81470643965 IErMin= 6 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 7.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.208D-01-0.151D-01 0.621D-01 0.191D+00 0.780D+00 Coeff: 0.210D-02-0.208D-01-0.151D-01 0.621D-01 0.191D+00 0.780D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.80D-04 DE=-7.04D-06 OVMax= 1.21D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.83D-07 CP: 9.85D-01 1.15D+00 1.02D+00 1.20D+00 8.78D-01 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81470679312 Delta-E= -0.000000353476 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.81470679312 IErMin= 7 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03 0.304D-04-0.592D-02-0.321D-01-0.294D-01 0.307D+00 Coeff-Com: 0.760D+00 Coeff: 0.436D-03 0.304D-04-0.592D-02-0.321D-01-0.294D-01 0.307D+00 Coeff: 0.760D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=5.28D-05 DE=-3.53D-07 OVMax= 7.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.23D-07 CP: 9.85D-01 1.15D+00 1.03D+00 1.21D+00 8.98D-01 CP: 1.19D+00 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81470687507 Delta-E= -0.000000081944 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.81470687507 IErMin= 8 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 6.05D-09 BMatP= 5.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.302D-02 0.136D-03-0.196D-01-0.374D-01-0.115D-01 Coeff-Com: 0.252D+00 0.813D+00 Coeff: -0.148D-03 0.302D-02 0.136D-03-0.196D-01-0.374D-01-0.115D-01 Coeff: 0.252D+00 0.813D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=1.61D-05 DE=-8.19D-08 OVMax= 3.66D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 9.85D-01 1.15D+00 1.03D+00 1.21D+00 9.02D-01 CP: 1.23D+00 1.19D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81470688654 Delta-E= -0.000000011470 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.81470688654 IErMin= 9 ErrMin= 7.36D-07 ErrMax= 7.36D-07 EMaxC= 1.00D-01 BMatC= 7.24D-10 BMatP= 6.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-04 0.101D-02 0.694D-03-0.279D-02-0.895D-02-0.389D-01 Coeff-Com: -0.509D-02 0.260D+00 0.794D+00 Coeff: -0.985D-04 0.101D-02 0.694D-03-0.279D-02-0.895D-02-0.389D-01 Coeff: -0.509D-02 0.260D+00 0.794D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=5.44D-06 DE=-1.15D-08 OVMax= 1.37D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.24D-08 CP: 9.85D-01 1.15D+00 1.03D+00 1.21D+00 9.03D-01 CP: 1.24D+00 1.22D+00 1.11D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81470688811 Delta-E= -0.000000001576 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.81470688811 IErMin=10 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 7.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-05-0.188D-03 0.159D-03 0.232D-02 0.327D-02-0.920D-02 Coeff-Com: -0.411D-01-0.537D-01 0.230D+00 0.868D+00 Coeff: -0.471D-05-0.188D-03 0.159D-03 0.232D-02 0.327D-02-0.920D-02 Coeff: -0.411D-01-0.537D-01 0.230D+00 0.868D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=4.87D-08 MaxDP=2.90D-06 DE=-1.58D-09 OVMax= 6.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.97D-08 CP: 9.85D-01 1.15D+00 1.03D+00 1.21D+00 9.02D-01 CP: 1.24D+00 1.23D+00 1.15D+00 1.26D+00 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81470688835 Delta-E= -0.000000000237 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.81470688835 IErMin=11 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-05-0.189D-03-0.195D-04 0.122D-02 0.230D-02 0.984D-03 Coeff-Com: -0.154D-01-0.509D-01-0.288D-02 0.336D+00 0.729D+00 Coeff: 0.956D-05-0.189D-03-0.195D-04 0.122D-02 0.230D-02 0.984D-03 Coeff: -0.154D-01-0.509D-01-0.288D-02 0.336D+00 0.729D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=6.33D-07 DE=-2.37D-10 OVMax= 1.92D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.59D-09 CP: 9.85D-01 1.15D+00 1.03D+00 1.21D+00 9.02D-01 CP: 1.24D+00 1.23D+00 1.15D+00 1.29D+00 1.15D+00 CP: 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.81470688833 Delta-E= 0.000000000017 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1895.81470688835 IErMin=12 ErrMin= 3.88D-08 ErrMax= 3.88D-08 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-05-0.424D-04-0.308D-04 0.102D-03 0.366D-03 0.182D-02 Coeff-Com: 0.574D-03-0.108D-01-0.374D-01-0.110D-01 0.276D+00 0.780D+00 Coeff: 0.440D-05-0.424D-04-0.308D-04 0.102D-03 0.366D-03 0.182D-02 Coeff: 0.574D-03-0.108D-01-0.374D-01-0.110D-01 0.276D+00 0.780D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=3.50D-07 DE= 1.73D-11 OVMax= 7.15D-07 Error on total polarization charges = 0.00869 SCF Done: E(RwB97XD) = -1895.81470689 A.U. after 12 cycles Convg = 0.6395D-08 -V/T = 2.0049 KE= 1.886477066577D+03 PE=-1.467383984785D+04 EE= 5.771801662400D+03 Leave Link 502 at Fri May 15 22:21:21 2015, MaxMem= 5426380800 cpu: 8899.5 (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 = 224 Leave Link 701 at Fri May 15 22:21:52 2015, MaxMem= 5426380800 cpu: 374.0 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 22:21:53 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 Fri May 15 22:27:54 2015, MaxMem= 5426380800 cpu: 4338.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 4.82180637D-01 4.75367872D+00-1.51624816D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005168575 0.000572988 0.000200195 2 7 0.001883639 0.003455280 -0.004544754 3 7 0.000847465 0.005817226 -0.001769242 4 8 -0.000542636 0.003591212 -0.001472943 5 8 0.006420316 0.002584780 -0.009193985 6 6 -0.001064394 -0.001926880 -0.000132281 7 6 0.000534921 0.000319705 0.000105385 8 6 -0.000191687 -0.000089191 0.000306005 9 1 -0.000087951 0.000018751 -0.000006058 10 6 0.000106855 0.000073801 -0.000432634 11 6 0.000564925 0.000155355 0.000226227 12 1 0.000067275 0.000001181 -0.000092675 13 6 -0.000607942 -0.000200751 0.001000497 14 6 -0.000077800 -0.000085837 0.000060165 15 1 -0.000031096 -0.000021260 0.000035389 16 1 0.000006789 0.000069598 0.000017206 17 6 0.003213051 -0.000636766 0.001698133 18 6 0.000090258 -0.008900282 -0.001340609 19 1 0.000014320 -0.000067444 0.000012346 20 6 -0.000151499 0.000042470 0.000082259 21 1 0.000003096 0.000026939 -0.000037233 22 1 -0.000012054 0.000043872 -0.000051595 23 1 -0.000008723 -0.000010568 -0.000037489 24 6 -0.002032309 -0.001449552 0.001631380 25 1 -0.000522561 0.000607354 0.000770425 26 1 0.000577962 -0.000164012 -0.000198486 27 6 -0.009123384 -0.003129646 0.030894409 28 1 -0.001030053 -0.000299352 -0.001266119 29 1 0.030752232 0.009546931 -0.054451642 30 6 -0.001530625 -0.000137482 0.002821489 31 1 0.000167196 0.000854154 0.001194631 32 1 -0.000720166 -0.001260209 -0.000218615 33 6 -0.000777627 -0.001109055 -0.000361462 34 1 -0.001308431 -0.000569470 -0.000569850 35 1 0.000810095 0.000451659 0.000449360 36 1 0.001330945 0.001192364 -0.002092232 37 1 0.000337134 -0.001051041 -0.000804703 38 6 0.001072034 -0.001108756 0.003091186 39 1 0.000431420 -0.000784075 -0.000181307 40 1 -0.000809798 0.000423964 -0.000086711 41 6 0.003019787 -0.002365510 -0.000399768 42 1 -0.000227861 -0.000304933 0.001182616 43 1 0.000333947 0.001254375 0.000878708 44 6 0.003787489 0.001205814 -0.000927495 45 1 -0.000186996 -0.001587821 0.000462982 46 1 0.000610393 0.000386733 0.001063414 47 6 -0.002187324 -0.000207116 -0.000646419 48 1 -0.000001276 -0.000575468 -0.000371571 49 1 0.000723874 0.000938260 0.000416365 50 6 -0.000723414 0.000359371 0.002202573 51 6 0.000082818 0.000121969 0.000658088 52 1 0.000154457 0.000088182 0.000158840 53 6 -0.000200401 -0.000203075 0.000058427 54 6 0.000192955 -0.000066459 -0.000113174 55 1 0.000043508 -0.000013510 -0.000040203 56 6 -0.000591575 0.000108342 -0.000183103 57 6 -0.001941091 -0.001526576 0.001371415 58 6 0.000168618 -0.000019385 0.000078617 59 1 -0.000013310 0.000006522 0.000036251 60 1 0.000008396 0.000013662 -0.000006976 61 1 0.000032131 0.000006960 -0.000025696 62 6 0.000004380 -0.000286834 0.000115340 63 1 0.000026843 0.000078667 0.000008826 64 1 0.000003997 -0.000030545 0.000032329 65 1 0.000084464 0.000018108 -0.000054099 66 6 0.000963388 -0.006536864 -0.005721583 67 6 0.001447636 0.002158039 0.001096691 68 1 -0.000352448 -0.000491932 -0.000430856 69 1 -0.000303992 -0.000426476 -0.000288470 70 1 -0.000562710 0.000186638 -0.000226411 71 13 -0.003417892 -0.004621766 0.006566773 72 1 0.000552003 0.002037978 0.001272825 73 6 -0.001014579 -0.005058300 -0.005464169 74 8 -0.024495693 0.003505480 0.022677304 75 8 0.002943957 0.006952528 0.008488123 76 6 0.000069654 -0.000334194 0.000378789 77 1 0.000909172 -0.002042280 0.000574958 78 1 -0.001386804 -0.000007644 -0.001500974 79 1 -0.001989116 0.000431107 0.001366655 ------------------------------------------------------------------- Cartesian Forces: Max 0.054451642 RMS 0.005440228 Leave Link 716 at Fri May 15 22:27:55 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033638305 RMS 0.002379786 Search for a local minimum. Step number 4 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23798D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.25D-02 DEPred=-2.86D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 4.98D-01 DXNew= 8.4853D-01 1.4945D+00 Trust test= 1.14D+00 RLast= 4.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00349 0.00397 0.00641 0.00644 Eigenvalues --- 0.00646 0.00711 0.00712 0.00823 0.00945 Eigenvalues --- 0.01101 0.01228 0.01292 0.01456 0.01490 Eigenvalues --- 0.01521 0.01537 0.01572 0.01579 0.01645 Eigenvalues --- 0.01688 0.01842 0.01994 0.02056 0.02077 Eigenvalues --- 0.02098 0.02132 0.02135 0.02151 0.02159 Eigenvalues --- 0.02170 0.02175 0.02179 0.02181 0.02258 Eigenvalues --- 0.02345 0.02405 0.02547 0.02995 0.03056 Eigenvalues --- 0.03264 0.03447 0.03636 0.03773 0.04034 Eigenvalues --- 0.04187 0.04207 0.04236 0.04430 0.04596 Eigenvalues --- 0.04710 0.04934 0.04980 0.05027 0.05074 Eigenvalues --- 0.05225 0.05285 0.05455 0.05534 0.05541 Eigenvalues --- 0.05618 0.05674 0.05773 0.05812 0.05834 Eigenvalues --- 0.05890 0.05996 0.06152 0.06380 0.06770 Eigenvalues --- 0.06821 0.07045 0.07076 0.07078 0.07087 Eigenvalues --- 0.07088 0.07121 0.07123 0.07127 0.07131 Eigenvalues --- 0.07182 0.07253 0.07288 0.07359 0.07695 Eigenvalues --- 0.07807 0.07905 0.08352 0.08630 0.08955 Eigenvalues --- 0.09088 0.09514 0.09535 0.10063 0.10196 Eigenvalues --- 0.10351 0.10776 0.10829 0.10925 0.11446 Eigenvalues --- 0.11550 0.12595 0.13493 0.14865 0.15501 Eigenvalues --- 0.15810 0.15995 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 0.16026 0.16152 0.16601 0.17360 Eigenvalues --- 0.18289 0.19031 0.19531 0.20498 0.21570 Eigenvalues --- 0.23466 0.23474 0.23493 0.23565 0.23638 Eigenvalues --- 0.24198 0.24980 0.24987 0.24997 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25093 0.25149 Eigenvalues --- 0.25775 0.26119 0.26277 0.26870 0.27245 Eigenvalues --- 0.27474 0.28453 0.28627 0.28895 0.29240 Eigenvalues --- 0.29621 0.29911 0.30505 0.30798 0.31055 Eigenvalues --- 0.31097 0.31406 0.31426 0.31475 0.31944 Eigenvalues --- 0.31954 0.32203 0.32584 0.33364 0.33669 Eigenvalues --- 0.33921 0.33943 0.33945 0.33980 0.33990 Eigenvalues --- 0.34051 0.34052 0.34058 0.34110 0.34118 Eigenvalues --- 0.34139 0.34144 0.34148 0.34181 0.34217 Eigenvalues --- 0.34249 0.34288 0.34307 0.34316 0.34319 Eigenvalues --- 0.34346 0.34410 0.34437 0.34447 0.34486 Eigenvalues --- 0.34531 0.34723 0.34780 0.34865 0.34889 Eigenvalues --- 0.34902 0.34903 0.34916 0.37157 0.37214 Eigenvalues --- 0.37230 0.37233 0.39004 0.39131 0.39764 Eigenvalues --- 0.41148 0.41469 0.41974 0.42528 0.43981 Eigenvalues --- 0.44147 0.45142 0.45413 0.46525 0.46577 Eigenvalues --- 0.46842 0.47118 0.54366 0.55341 0.58493 Eigenvalues --- 0.86475 RFO step: Lambda=-1.58086912D-02 EMin= 3.39066423D-03 Quartic linear search produced a step of 0.66193. Iteration 1 RMS(Cart)= 0.09497228 RMS(Int)= 0.00453864 Iteration 2 RMS(Cart)= 0.00788392 RMS(Int)= 0.00086625 Iteration 3 RMS(Cart)= 0.00003057 RMS(Int)= 0.00086609 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00086609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59415 -0.00215 -0.00990 -0.00659 -0.01618 2.57797 R2 3.46759 -0.00003 0.02947 -0.00870 0.02130 3.48889 R3 2.83904 -0.00286 -0.00973 -0.00819 -0.01696 2.82208 R4 2.83741 -0.00104 0.00544 -0.00942 -0.00413 2.83328 R5 2.87457 -0.00137 -0.00563 -0.00942 -0.01849 2.85609 R6 4.13687 0.00152 0.04376 0.00340 0.04573 4.18261 R7 2.81412 -0.00596 -0.01929 -0.00807 -0.02563 2.78850 R8 2.81683 -0.00343 -0.00644 -0.01157 -0.01774 2.79909 R9 2.81215 -0.00069 0.00151 -0.00153 0.00000 2.81215 R10 4.44513 -0.00784 -0.03111 -0.04409 -0.07696 4.36817 R11 2.49756 -0.00124 -0.00349 -0.00116 -0.00421 2.49334 R12 3.44828 -0.00243 0.00535 -0.01786 -0.01263 3.43565 R13 2.50184 0.00246 0.00065 0.00379 0.00477 2.50662 R14 3.41560 0.00066 0.01081 -0.00173 0.00870 3.42429 R15 2.67352 0.00015 0.00110 -0.00012 0.00097 2.67449 R16 2.66481 -0.00120 -0.00253 -0.00253 -0.00432 2.66049 R17 2.62512 -0.00013 0.00010 -0.00042 -0.00030 2.62482 R18 2.84221 0.00018 0.00002 0.00083 0.00085 2.84306 R19 2.05904 -0.00007 0.00011 -0.00035 -0.00024 2.05880 R20 2.64387 0.00034 -0.00036 0.00145 0.00111 2.64499 R21 2.62844 -0.00022 0.00044 -0.00085 -0.00039 2.62805 R22 2.85272 -0.00015 0.00020 -0.00083 -0.00063 2.85209 R23 2.05910 0.00009 0.00006 0.00038 0.00044 2.05954 R24 2.63985 0.00031 0.00023 0.00076 0.00098 2.64083 R25 2.84714 0.00009 0.00168 -0.00046 0.00160 2.84873 R26 2.07275 0.00001 0.00010 0.00002 0.00011 2.07286 R27 2.06868 -0.00003 0.00016 -0.00022 -0.00006 2.06861 R28 2.07085 0.00002 -0.00009 0.00015 0.00006 2.07091 R29 2.89742 -0.00135 -0.01155 -0.00229 -0.01289 2.88454 R30 2.89640 -0.00251 -0.00431 -0.00706 -0.01100 2.88541 R31 2.06132 0.00075 -0.00315 0.00529 0.00214 2.06345 R32 2.08610 0.00006 0.00090 -0.00024 0.00066 2.08676 R33 2.87628 0.00081 0.00149 0.00431 0.00543 2.88171 R34 2.07387 -0.00001 0.00007 -0.00007 0.00000 2.07387 R35 2.07059 -0.00004 0.00007 -0.00019 -0.00013 2.07046 R36 2.06939 0.00001 0.00008 0.00003 0.00011 2.06950 R37 2.07430 -0.00022 -0.00073 -0.00046 -0.00119 2.07311 R38 2.07504 0.00034 0.00019 0.00142 0.00161 2.07665 R39 2.06316 -0.00064 -0.00460 0.00090 -0.00369 2.05947 R40 2.19919 -0.03364 -0.04741 -0.10379 -0.15324 2.04595 R41 2.90927 -0.00253 -0.01281 -0.00523 -0.01853 2.89074 R42 3.06206 0.03043 0.17292 0.13190 0.30603 3.36809 R43 2.06567 -0.00001 -0.00005 0.00009 0.00004 2.06571 R44 2.07173 -0.00085 -0.00003 -0.00314 -0.00317 2.06856 R45 2.89828 -0.00044 -0.01726 0.00995 -0.00809 2.89019 R46 2.06906 -0.00008 0.00068 -0.00077 -0.00009 2.06898 R47 2.06774 -0.00013 -0.00039 -0.00016 -0.00055 2.06718 R48 2.06028 0.00029 0.06117 -0.04533 0.01585 2.07613 R49 2.06465 0.00036 -0.00129 0.00247 0.00118 2.06583 R50 2.92003 -0.00185 0.00527 -0.01308 -0.00817 2.91186 R51 2.06346 0.00112 0.00685 -0.00009 0.00675 2.07021 R52 2.06498 0.00024 -0.00024 0.00103 0.00079 2.06576 R53 2.92500 -0.00075 -0.01252 0.00454 -0.00805 2.91696 R54 2.07361 -0.00015 0.00014 -0.00083 -0.00069 2.07292 R55 2.06001 0.00047 0.00616 -0.00245 0.00371 2.06372 R56 2.08070 -0.00011 0.00058 -0.00077 -0.00019 2.08051 R57 2.06630 0.00007 -0.00290 0.00207 -0.00082 2.06547 R58 2.82259 0.00024 -0.00716 0.00492 -0.00145 2.82114 R59 2.63534 -0.00028 0.00002 -0.00097 -0.00102 2.63432 R60 2.64727 -0.00017 0.00273 -0.00327 0.00047 2.64774 R61 2.05927 -0.00011 0.00022 -0.00054 -0.00032 2.05895 R62 2.62990 0.00013 -0.00094 0.00102 0.00018 2.63008 R63 2.64821 -0.00024 0.00048 -0.00082 -0.00016 2.64805 R64 2.85334 -0.00021 -0.00007 -0.00086 -0.00094 2.85240 R65 2.05929 -0.00002 0.00014 -0.00010 0.00004 2.05933 R66 2.62969 -0.00033 -0.00004 -0.00102 -0.00098 2.62870 R67 2.66548 0.00029 0.00192 0.00011 0.00192 2.66740 R68 2.84126 0.00027 -0.00004 0.00120 0.00115 2.84241 R69 2.07180 -0.00002 0.00008 -0.00012 -0.00003 2.07177 R70 2.06883 0.00001 0.00005 0.00004 0.00009 2.06891 R71 2.07321 -0.00004 0.00015 -0.00021 -0.00006 2.07315 R72 2.07067 0.00006 -0.00002 0.00019 0.00017 2.07084 R73 2.07128 -0.00001 0.00012 -0.00008 0.00004 2.07132 R74 2.06880 -0.00007 0.00007 -0.00030 -0.00023 2.06857 R75 2.89993 -0.00055 0.00042 -0.00197 -0.00155 2.89838 R76 2.08704 0.00076 0.01691 -0.00348 0.01342 2.10046 R77 2.86101 0.00145 -0.00707 0.00905 0.00177 2.86278 R78 2.06309 0.00050 -0.00151 0.00243 0.00092 2.06401 R79 2.06898 -0.00002 -0.00003 -0.00013 -0.00015 2.06882 R80 2.06989 -0.00012 -0.00027 -0.00057 -0.00085 2.06905 R81 3.86346 0.00547 0.03766 0.04278 0.08250 3.94596 R82 2.32794 0.00191 -0.00665 0.00891 0.00179 2.32973 R83 2.44288 0.00982 -0.02575 0.03606 0.01031 2.45319 R84 2.72974 -0.00318 -0.00759 -0.00380 -0.01139 2.71835 R85 2.06895 -0.00217 0.00482 -0.00819 -0.00337 2.06558 R86 2.06078 -0.00177 0.00389 -0.00660 -0.00271 2.05807 R87 2.06697 -0.00235 0.00562 -0.00973 -0.00411 2.06286 A1 2.15807 -0.00048 0.00936 -0.01087 -0.00092 2.15715 A2 1.88387 0.00124 0.01115 0.00224 0.01304 1.89691 A3 1.85393 -0.00070 -0.02394 0.01300 -0.01118 1.84276 A4 2.00479 -0.00026 0.00518 -0.00391 0.00127 2.00606 A5 1.91600 0.00025 0.00541 0.00629 0.01330 1.92930 A6 1.82265 -0.00080 -0.01138 -0.00843 -0.01953 1.80311 A7 1.98032 0.00039 0.01471 -0.00871 0.00511 1.98542 A8 1.83492 0.00293 0.02772 -0.00414 0.02288 1.85779 A9 1.90623 -0.00170 -0.01396 0.00474 -0.00922 1.89701 A10 1.89925 -0.00049 -0.00958 0.01021 0.00168 1.90094 A11 1.92116 0.00107 0.00489 0.01543 0.02126 1.94242 A12 2.04708 -0.00468 -0.02807 -0.03646 -0.06445 1.98264 A13 1.85275 0.00279 0.01761 0.01206 0.02856 1.88131 A14 2.31755 0.00167 0.00543 0.00473 0.00911 2.32666 A15 2.26586 -0.00344 -0.01140 -0.02078 -0.03384 2.23202 A16 2.06460 0.00044 0.00006 0.00300 0.00298 2.06758 A17 2.14791 -0.00078 -0.00006 -0.00484 -0.00474 2.14317 A18 2.07057 0.00034 0.00006 0.00179 0.00176 2.07233 A19 2.08740 -0.00016 0.00154 -0.00197 -0.00040 2.08700 A20 2.06815 0.00007 -0.00022 0.00061 0.00037 2.06852 A21 2.12763 0.00009 -0.00133 0.00136 0.00002 2.12766 A22 2.06953 -0.00001 0.00057 -0.00066 -0.00013 2.06941 A23 2.13683 -0.00009 -0.00143 0.00062 -0.00075 2.13608 A24 2.07682 0.00009 0.00087 0.00004 0.00088 2.07770 A25 2.04837 -0.00010 -0.00092 0.00038 -0.00047 2.04790 A26 2.11429 0.00025 0.00106 0.00064 0.00166 2.11595 A27 2.12046 -0.00015 -0.00014 -0.00101 -0.00118 2.11928 A28 2.08209 -0.00008 -0.00094 -0.00006 -0.00101 2.08108 A29 2.13095 0.00003 0.00237 -0.00136 0.00102 2.13197 A30 2.07015 0.00005 -0.00142 0.00142 -0.00001 2.07013 A31 2.09213 -0.00003 -0.00160 0.00050 -0.00117 2.09096 A32 2.11463 -0.00007 0.00233 -0.00191 0.00053 2.11516 A33 2.07626 0.00010 -0.00069 0.00146 0.00071 2.07698 A34 1.94089 0.00006 0.00030 0.00036 0.00066 1.94155 A35 1.94000 -0.00001 -0.00019 0.00000 -0.00019 1.93981 A36 1.93538 0.00004 -0.00046 0.00064 0.00018 1.93556 A37 1.89159 -0.00004 -0.00023 -0.00039 -0.00061 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0.00100 0.01422 0.01156 0.02563 1.12877 D258 -3.11114 0.00064 0.00750 0.00940 0.01678 -3.09436 D259 -0.99585 0.00112 0.01553 0.01316 0.02855 -0.96730 D260 -3.11432 -0.00153 -0.00464 -0.01445 -0.01879 -3.13311 D261 -1.04540 -0.00189 -0.01137 -0.01662 -0.02765 -1.07306 D262 1.06989 -0.00140 -0.00334 -0.01286 -0.01588 1.05401 D263 -0.02050 0.00002 -0.00568 0.01082 0.00535 -0.01515 D264 3.13203 -0.00003 -0.00149 -0.00512 -0.00500 3.12702 D265 2.10538 0.00060 0.00368 0.02372 0.02676 2.13214 D266 -1.02527 0.00056 0.00787 0.00778 0.01641 -1.00887 D267 -2.09806 -0.00076 -0.01168 0.00133 -0.01086 -2.10892 D268 1.05447 -0.00080 -0.00749 -0.01461 -0.02121 1.03326 D269 2.93873 0.00256 0.02010 0.01478 0.03383 2.97256 D270 0.02500 0.00078 0.00921 0.01289 0.01984 0.04485 D271 -0.40177 0.00299 0.02817 0.01741 0.04213 -0.35965 D272 2.96768 0.00121 0.01728 0.01552 0.02814 2.99582 D273 -1.71536 0.00201 0.02268 0.01151 0.03411 -1.68125 D274 1.65410 0.00023 0.01179 0.00962 0.02012 1.67422 D275 1.11382 0.00200 0.02035 0.01586 0.03511 1.14894 D276 -1.79990 0.00023 0.00946 0.01397 0.02112 -1.77878 D277 -2.77936 0.00134 0.01079 0.00638 0.02148 -2.75788 D278 -0.00783 -0.00064 -0.00404 -0.01647 -0.01885 -0.02668 D279 0.35098 0.00132 0.00674 0.02217 0.03212 0.38311 D280 3.12252 -0.00065 -0.00809 -0.00068 -0.00820 3.11432 D281 3.11358 -0.00098 -0.00929 -0.02427 -0.03417 3.07941 D282 -0.01652 -0.00098 -0.00510 -0.04056 -0.04505 -0.06157 D283 1.43875 -0.00153 -0.00843 -0.05891 -0.06742 1.37132 D284 -2.77219 -0.00144 -0.01155 -0.05697 -0.06849 -2.84068 D285 -0.69097 -0.00096 -0.01320 -0.05047 -0.06362 -0.75458 Item Value Threshold Converged? Maximum Force 0.033638 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.590204 0.001800 NO RMS Displacement 0.098806 0.001200 NO Predicted change in Energy=-1.529679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 22:27:55 2015, MaxMem= 5426380800 cpu: 6.0 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.41D-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 8 0 -1.155030 0.373423 1.834156 2 7 0 1.131034 0.658127 -1.401628 3 7 0 -1.615576 1.087514 -1.096404 4 8 0 1.404273 -0.667225 1.013410 5 8 0 -0.894339 -1.495282 -0.063791 6 6 0 2.434808 -1.277284 0.459607 7 6 0 3.370850 -1.921096 1.303613 8 6 0 4.470956 -2.559881 0.745912 9 1 0 5.178758 -3.054057 1.410560 10 6 0 4.700287 -2.589993 -0.634510 11 6 0 3.778195 -1.942044 -1.449353 12 1 0 3.935871 -1.931219 -2.527693 13 6 0 2.651020 -1.298530 -0.931398 14 6 0 3.135643 -1.894310 2.789355 15 1 0 3.137481 -0.866889 3.173568 16 1 0 3.905420 -2.462447 3.321286 17 6 0 0.383035 1.305015 -2.520655 18 6 0 -0.882518 1.987179 -2.007803 19 1 0 2.155139 -2.316138 3.037598 20 6 0 5.893096 -3.310457 -1.214172 21 1 0 5.715893 -4.391045 -1.287026 22 1 0 6.786228 -3.170573 -0.595162 23 1 0 6.123668 -2.948956 -2.221875 24 6 0 1.676142 -0.653024 -1.882945 25 1 0 0.812496 -1.309177 -2.047496 26 1 0 2.170956 -0.502698 -2.852575 27 6 0 2.256633 1.608188 -1.063003 28 1 0 3.181169 1.034284 -1.003160 29 1 0 2.002752 1.994810 -0.084107 30 6 0 2.314246 2.702999 -2.129818 31 1 0 3.328677 2.828258 -2.517327 32 1 0 2.006962 3.667206 -1.712555 33 6 0 1.354768 2.245583 -3.229501 34 1 0 1.888483 1.699131 -4.013879 35 1 0 0.836375 3.078452 -3.713472 36 1 0 0.070847 0.520951 -3.213548 37 1 0 -1.513792 2.172273 -2.894728 38 6 0 -0.755480 3.290058 -1.225625 39 1 0 0.114556 3.248426 -0.556064 40 1 0 -0.621036 4.147231 -1.890636 41 6 0 -2.068110 3.360638 -0.421660 42 1 0 -1.906058 3.757043 0.586678 43 1 0 -2.779369 4.027773 -0.915650 44 6 0 -2.627120 1.921898 -0.407508 45 1 0 -3.579087 1.864464 -0.949486 46 1 0 -2.785192 1.522439 0.596519 47 6 0 -2.258362 0.013591 -1.901407 48 1 0 -2.931704 0.478747 -2.637851 49 1 0 -1.468624 -0.500667 -2.455035 50 6 0 -2.979314 -1.003595 -1.080272 51 6 0 -4.342747 -1.261824 -1.213161 52 1 0 -4.928985 -0.670221 -1.915620 53 6 0 -4.956944 -2.268150 -0.473489 54 6 0 -4.156124 -3.008248 0.406597 55 1 0 -4.618472 -3.798392 0.997750 56 6 0 -2.794574 -2.772269 0.566328 57 6 0 -2.189211 -1.750509 -0.196529 58 6 0 -6.432877 -2.557332 -0.601399 59 1 0 -6.617142 -3.613220 -0.831828 60 1 0 -6.887464 -1.958532 -1.397277 61 1 0 -6.968210 -2.332957 0.329526 62 6 0 -1.950597 -3.558998 1.531313 63 1 0 -1.490647 -2.894534 2.271447 64 1 0 -1.128348 -4.065699 1.013064 65 1 0 -2.546953 -4.311381 2.057163 66 6 0 -1.008026 1.445937 2.664310 67 6 0 -0.632767 1.045732 4.096589 68 1 0 -1.432126 0.413144 4.488784 69 1 0 0.295850 0.465984 4.086985 70 1 0 -0.513848 1.918759 4.746569 71 13 0 -0.107665 0.086086 0.341147 72 1 0 -1.924566 2.073157 2.709211 73 6 0 0.072598 2.318475 2.059412 74 8 0 0.601565 1.930650 1.015535 75 8 0 0.408200 3.428576 2.642760 76 6 0 1.485957 4.220728 2.113431 77 1 0 1.120782 4.783546 1.250494 78 1 0 1.762227 4.891481 2.925754 79 1 0 2.324337 3.580639 1.832295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1233902 0.0896328 0.0762386 Leave Link 202 at Fri May 15 22:27:56 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5131.0185674682 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0914487803 Hartrees. Nuclear repulsion after empirical dispersion term = 5130.9271186880 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4625 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 362 GePol: Fraction of low-weight points (<1% of avg) = 7.83% GePol: Cavity surface area = 591.490 Ang**2 GePol: Cavity volume = 723.326 Ang**3 Leave Link 301 at Fri May 15 22:27:56 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 688 688 691 691 691 NAtAll= 79 79. Leave Link 302 at Fri May 15 22:27:57 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 22:27:58 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1817.99299169947 Leave Link 401 at Fri May 15 22:28:10 2015, MaxMem= 5426380800 cpu: 152.9 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.79486411270 DIIS: error= 2.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.79486411270 IErMin= 1 ErrMin= 2.68D-03 ErrMax= 2.68D-03 EMaxC= 1.00D-01 BMatC= 2.25D-02 BMatP= 2.25D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.307 Goal= None Shift= 0.000 GapD= 0.307 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=6.24D-04 MaxDP=4.45D-02 OVMax= 1.79D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.41D-04 CP: 9.98D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.82898623817 Delta-E= -0.034122125467 Rises=F Damp=F DIIS: error= 7.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.82898623817 IErMin= 2 ErrMin= 7.90D-04 ErrMax= 7.90D-04 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 2.25D-02 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.90D-03 Coeff-Com: -0.107D+00 0.111D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D+00 0.111D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.67D-02 DE=-3.41D-02 OVMax= 6.31D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.91D-05 CP: 9.97D-01 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83080146587 Delta-E= -0.001815227702 Rises=F Damp=F DIIS: error= 3.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.83080146587 IErMin= 3 ErrMin= 3.81D-04 ErrMax= 3.81D-04 EMaxC= 1.00D-01 BMatC= 5.21D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 Coeff-Com: -0.820D-01 0.478D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.817D-01 0.476D+00 0.606D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.91D-05 MaxDP=3.68D-03 DE=-1.82D-03 OVMax= 2.84D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.09D-05 CP: 9.97D-01 1.12D+00 8.78D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83126097061 Delta-E= -0.000459504742 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.83126097061 IErMin= 4 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 5.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.109D-01 0.760D-02 0.165D+00 0.838D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.109D-01 0.759D-02 0.165D+00 0.838D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.72D-03 DE=-4.60D-04 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.47D-06 CP: 9.97D-01 1.12D+00 9.52D-01 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83128962728 Delta-E= -0.000028656666 Rises=F Damp=F DIIS: error= 7.50D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.83128962728 IErMin= 5 ErrMin= 7.50D-05 ErrMax= 7.50D-05 EMaxC= 1.00D-01 BMatC= 9.93D-06 BMatP= 3.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-02-0.569D-01 0.856D-02 0.436D+00 0.608D+00 Coeff: 0.482D-02-0.569D-01 0.856D-02 0.436D+00 0.608D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=7.19D-06 MaxDP=3.35D-04 DE=-2.87D-05 OVMax= 4.51D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 9.97D-01 1.12D+00 9.83D-01 1.16D+00 8.14D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83129834153 Delta-E= -0.000008714246 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.83129834153 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 9.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-02-0.181D-01-0.116D-01 0.529D-01 0.191D+00 0.783D+00 Coeff: 0.238D-02-0.181D-01-0.116D-01 0.529D-01 0.191D+00 0.783D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.13D-04 DE=-8.71D-06 OVMax= 1.88D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 9.97D-01 1.12D+00 9.86D-01 1.19D+00 8.65D-01 CP: 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83129886455 Delta-E= -0.000000523025 Rises=F Damp=F DIIS: error= 7.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.83129886455 IErMin= 7 ErrMin= 7.58D-06 ErrMax= 7.58D-06 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 4.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.304D-03-0.705D-02-0.415D-01 0.229D-02 0.376D+00 Coeff-Com: 0.670D+00 Coeff: 0.463D-03-0.304D-03-0.705D-02-0.415D-01 0.229D-02 0.376D+00 Coeff: 0.670D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=9.11D-07 MaxDP=5.42D-05 DE=-5.23D-07 OVMax= 9.08D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.43D-07 CP: 9.97D-01 1.12D+00 9.88D-01 1.19D+00 8.94D-01 CP: 1.15D+00 9.96D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83129898908 Delta-E= -0.000000124523 Rises=F Damp=F DIIS: error= 2.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.83129898908 IErMin= 8 ErrMin= 2.56D-06 ErrMax= 2.56D-06 EMaxC= 1.00D-01 BMatC= 8.59D-09 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.249D-02-0.791D-03-0.218D-01-0.259D-01 0.179D-01 Coeff-Com: 0.222D+00 0.806D+00 Coeff: -0.178D-03 0.249D-02-0.791D-03-0.218D-01-0.259D-01 0.179D-01 Coeff: 0.222D+00 0.806D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=1.94D-05 DE=-1.25D-07 OVMax= 4.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.86D-07 CP: 9.97D-01 1.12D+00 9.88D-01 1.19D+00 9.03D-01 CP: 1.18D+00 1.08D+00 9.91D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83129900191 Delta-E= -0.000000012838 Rises=F Damp=F DIIS: error= 6.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.83129900191 IErMin= 9 ErrMin= 6.47D-07 ErrMax= 6.47D-07 EMaxC= 1.00D-01 BMatC= 9.46D-10 BMatP= 8.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.877D-03 0.391D-03-0.317D-02-0.904D-02-0.305D-01 Coeff-Com: 0.740D-02 0.274D+00 0.760D+00 Coeff: -0.104D-03 0.877D-03 0.391D-03-0.317D-02-0.904D-02-0.305D-01 Coeff: 0.740D-02 0.274D+00 0.760D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=9.54D-06 DE=-1.28D-08 OVMax= 1.46D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.27D-08 CP: 9.97D-01 1.12D+00 9.87D-01 1.19D+00 9.03D-01 CP: 1.18D+00 1.11D+00 1.08D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83129900342 Delta-E= -0.000000001505 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.83129900342 IErMin=10 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 9.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-05-0.508D-04 0.236D-03 0.194D-02 0.512D-03-0.123D-01 Coeff-Com: -0.277D-01-0.214D-01 0.246D+00 0.813D+00 Coeff: -0.988D-05-0.508D-04 0.236D-03 0.194D-02 0.512D-03-0.123D-01 Coeff: -0.277D-01-0.214D-01 0.246D+00 0.813D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=3.04D-06 DE=-1.51D-09 OVMax= 6.36D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.17D-08 CP: 9.97D-01 1.12D+00 9.87D-01 1.19D+00 9.03D-01 CP: 1.18D+00 1.12D+00 1.12D+00 1.14D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83129900359 Delta-E= -0.000000000168 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.83129900359 IErMin=11 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-05-0.131D-03 0.458D-04 0.115D-02 0.136D-02-0.107D-02 Coeff-Com: -0.117D-01-0.434D-01 0.300D-03 0.315D+00 0.738D+00 Coeff: 0.918D-05-0.131D-03 0.458D-04 0.115D-02 0.136D-02-0.107D-02 Coeff: -0.117D-01-0.434D-01 0.300D-03 0.315D+00 0.738D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=1.18D-06 DE=-1.68D-10 OVMax= 2.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.81D-09 CP: 9.97D-01 1.12D+00 9.87D-01 1.19D+00 9.03D-01 CP: 1.18D+00 1.12D+00 1.12D+00 1.17D+00 1.13D+00 CP: 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83129900361 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1895.83129900361 IErMin=12 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-05-0.403D-04-0.116D-04 0.166D-03 0.427D-03 0.113D-02 Coeff-Com: -0.687D-03-0.125D-01-0.302D-01 0.120D-01 0.258D+00 0.771D+00 Coeff: 0.443D-05-0.403D-04-0.116D-04 0.166D-03 0.427D-03 0.113D-02 Coeff: -0.687D-03-0.125D-01-0.302D-01 0.120D-01 0.258D+00 0.771D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=3.44D-07 DE=-2.73D-11 OVMax= 6.90D-07 Error on total polarization charges = 0.00867 SCF Done: E(RwB97XD) = -1895.83129900 A.U. after 12 cycles Convg = 0.6254D-08 -V/T = 2.0049 KE= 1.886627774660D+03 PE=-1.469628180981D+04 EE= 5.782895617460D+03 Leave Link 502 at Fri May 15 22:40:46 2015, MaxMem= 5426380800 cpu: 9015.5 (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 Fri May 15 22:41:20 2015, MaxMem= 5426380800 cpu: 403.4 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 22:41:20 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 Fri May 15 22:47:24 2015, MaxMem= 5426380800 cpu: 4371.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 4.96899416D-01 4.60383740D+00-1.55867837D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000739588 -0.000932873 -0.006137289 2 7 0.003026124 0.000577514 -0.004972106 3 7 0.003587863 -0.004474854 -0.003354601 4 8 -0.002282639 0.004552411 0.001689498 5 8 0.004603021 0.002819499 -0.008241027 6 6 0.000424566 -0.002392021 -0.000510599 7 6 -0.000064536 0.000228636 0.000358342 8 6 -0.000329924 -0.000016716 -0.000141331 9 1 0.000034595 0.000068507 0.000008614 10 6 -0.000141837 0.000099434 -0.000027414 11 6 0.000425379 0.000442068 -0.000120668 12 1 -0.000031186 -0.000102721 -0.000004249 13 6 0.000006691 0.000001542 -0.000540901 14 6 -0.000024882 0.000064637 -0.000045257 15 1 -0.000090684 0.000032180 -0.000070418 16 1 0.000009819 0.000025357 -0.000006349 17 6 -0.002687065 -0.003845971 0.001083779 18 6 -0.003269324 0.002109230 -0.001913758 19 1 0.000040254 -0.000110844 0.000024288 20 6 0.000073712 -0.000007436 0.000090400 21 1 -0.000061769 0.000018005 0.000022105 22 1 -0.000012236 0.000045698 0.000003050 23 1 -0.000002397 -0.000050534 -0.000031833 24 6 -0.000464402 -0.000861867 0.000481827 25 1 -0.000069893 0.000382722 0.000381329 26 1 -0.000158449 0.000052651 -0.000178515 27 6 -0.001413600 -0.006693313 -0.000225828 28 1 0.000765885 -0.000088157 0.000369899 29 1 0.014633183 0.005070677 -0.004463973 30 6 0.002886137 0.002826129 -0.001431117 31 1 0.000084940 0.000558802 0.000486955 32 1 -0.000173892 -0.000250263 -0.000588499 33 6 -0.000118885 0.001205584 -0.000938294 34 1 0.000671657 -0.000065407 0.000633552 35 1 -0.000303219 -0.000105440 -0.000551897 36 1 -0.000166628 -0.001145317 0.000113225 37 1 0.000053566 0.001558858 0.000974891 38 6 0.005350871 0.001713379 0.003804988 39 1 -0.006836143 0.002562660 -0.004265912 40 1 -0.000624603 -0.000086689 -0.000489073 41 6 0.000656107 0.000878757 -0.000364212 42 1 -0.000174953 -0.000634708 -0.000787377 43 1 -0.000218282 0.000378741 0.000924901 44 6 0.000709928 0.000327586 0.003049193 45 1 0.000137123 0.000804555 -0.000347395 46 1 -0.000834633 0.000331611 -0.001706536 47 6 -0.001775074 -0.000587837 0.001369223 48 1 -0.000292543 0.000077783 0.000834926 49 1 0.000478059 0.000494554 -0.000372660 50 6 0.001465934 -0.000479592 0.000723580 51 6 0.000044982 -0.000089607 -0.000164032 52 1 -0.000037414 0.000072708 0.000193448 53 6 0.000164350 -0.000026633 0.000178384 54 6 -0.000193388 -0.000046061 -0.000113686 55 1 0.000036665 0.000012601 -0.000088847 56 6 0.000748429 0.000331900 -0.000119145 57 6 -0.003638266 -0.002312944 0.004969669 58 6 -0.000191970 0.000056873 0.000053294 59 1 0.000074859 -0.000021283 0.000044567 60 1 0.000010946 0.000023321 0.000014525 61 1 0.000078180 0.000000086 -0.000052929 62 6 -0.000049191 0.000137538 -0.000250906 63 1 -0.000003521 -0.000129239 0.000055262 64 1 0.000075055 -0.000063673 0.000090592 65 1 0.000039770 0.000006388 -0.000000967 66 6 -0.001068860 0.001100166 0.002683390 67 6 0.000181900 0.000018389 -0.000067473 68 1 0.000089480 -0.000541757 0.000486964 69 1 0.000068927 -0.000102487 0.000220888 70 1 -0.000201435 -0.000145327 -0.000153326 71 13 -0.004331628 -0.002692984 0.006056606 72 1 0.001765150 -0.001099001 -0.000612485 73 6 0.003709088 -0.003065315 -0.010639964 74 8 -0.012011534 0.001592778 0.016698254 75 8 -0.001630254 -0.000212459 0.008690985 76 6 -0.002025657 -0.000860725 -0.001439061 77 1 0.001497389 -0.000316774 -0.000006425 78 1 0.000258746 0.000760646 -0.001378432 79 1 -0.000222946 0.000235668 0.000051369 ------------------------------------------------------------------- Cartesian Forces: Max 0.016698254 RMS 0.002556567 Leave Link 716 at Fri May 15 22:47:25 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014667226 RMS 0.001199799 Search for a local minimum. Step number 5 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11998D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.66D-02 DEPred=-1.53D-02 R= 1.08D+00 SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.4270D+00 1.8766D+00 Trust test= 1.08D+00 RLast= 6.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00346 0.00397 0.00623 0.00641 Eigenvalues --- 0.00644 0.00711 0.00712 0.00809 0.00952 Eigenvalues --- 0.01068 0.01220 0.01295 0.01455 0.01485 Eigenvalues --- 0.01519 0.01529 0.01572 0.01574 0.01637 Eigenvalues --- 0.01690 0.01843 0.02002 0.02058 0.02077 Eigenvalues --- 0.02098 0.02132 0.02133 0.02150 0.02159 Eigenvalues --- 0.02170 0.02173 0.02179 0.02181 0.02276 Eigenvalues --- 0.02353 0.02436 0.02564 0.02844 0.03049 Eigenvalues --- 0.03196 0.03422 0.03660 0.03887 0.04073 Eigenvalues --- 0.04193 0.04246 0.04290 0.04420 0.04584 Eigenvalues --- 0.04727 0.04915 0.04936 0.05018 0.05170 Eigenvalues --- 0.05233 0.05290 0.05378 0.05529 0.05539 Eigenvalues --- 0.05606 0.05623 0.05685 0.05794 0.05858 Eigenvalues --- 0.05934 0.05964 0.06174 0.06324 0.06878 Eigenvalues --- 0.06889 0.07029 0.07070 0.07073 0.07077 Eigenvalues --- 0.07087 0.07089 0.07110 0.07123 0.07128 Eigenvalues --- 0.07195 0.07248 0.07292 0.07295 0.07663 Eigenvalues --- 0.07816 0.07914 0.08041 0.08533 0.08794 Eigenvalues --- 0.09057 0.09509 0.09531 0.09768 0.10121 Eigenvalues --- 0.10390 0.10721 0.10836 0.10848 0.11356 Eigenvalues --- 0.11616 0.12448 0.13566 0.14874 0.15689 Eigenvalues --- 0.15781 0.15992 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 --- 0.16006 0.16036 0.16086 0.16901 0.17168 Eigenvalues --- 0.18137 0.19057 0.19674 0.20366 0.21558 Eigenvalues --- 0.23466 0.23474 0.23495 0.23575 0.23720 Eigenvalues --- 0.24183 0.24979 0.24988 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25092 0.25378 Eigenvalues --- 0.25818 0.26104 0.26202 0.26792 0.27355 Eigenvalues --- 0.27512 0.28448 0.28624 0.28896 0.29456 Eigenvalues --- 0.29620 0.30292 0.30626 0.30855 0.31073 Eigenvalues --- 0.31144 0.31406 0.31426 0.31943 0.31953 Eigenvalues --- 0.32163 0.32584 0.33364 0.33668 0.33920 Eigenvalues --- 0.33934 0.33944 0.33980 0.33989 0.34042 Eigenvalues --- 0.34052 0.34058 0.34109 0.34118 0.34121 Eigenvalues --- 0.34139 0.34148 0.34181 0.34201 0.34223 Eigenvalues --- 0.34249 0.34288 0.34308 0.34317 0.34320 Eigenvalues --- 0.34346 0.34414 0.34437 0.34460 0.34485 Eigenvalues --- 0.34532 0.34723 0.34795 0.34866 0.34889 Eigenvalues --- 0.34903 0.34916 0.34941 0.37182 0.37227 Eigenvalues --- 0.37231 0.37282 0.39054 0.39143 0.40185 Eigenvalues --- 0.41387 0.41510 0.41977 0.42496 0.43983 Eigenvalues --- 0.44164 0.45141 0.45417 0.46525 0.46576 Eigenvalues --- 0.46843 0.47118 0.54390 0.55016 0.58477 Eigenvalues --- 0.86645 RFO step: Lambda=-5.90718842D-03 EMin= 3.34286240D-03 Quartic linear search produced a step of 0.21988. Iteration 1 RMS(Cart)= 0.06919447 RMS(Int)= 0.00093753 Iteration 2 RMS(Cart)= 0.00194426 RMS(Int)= 0.00039001 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00039000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57797 0.00045 -0.00356 -0.00007 -0.00335 2.57462 R2 3.48889 -0.00400 0.00468 -0.01089 -0.00593 3.48297 R3 2.82208 0.00180 -0.00373 0.00070 -0.00277 2.81931 R4 2.83328 -0.00047 -0.00091 0.00086 -0.00010 2.83318 R5 2.85609 0.00249 -0.00407 0.00145 -0.00355 2.85254 R6 4.18261 0.00189 0.01006 0.00233 0.01187 4.19447 R7 2.78850 0.00141 -0.00564 0.00733 0.00225 2.79075 R8 2.79909 0.00148 -0.00390 0.00561 0.00183 2.80092 R9 2.81215 -0.00113 0.00000 -0.00141 -0.00133 2.81082 R10 4.36817 0.00142 -0.01692 0.00139 -0.01668 4.35150 R11 2.49334 0.00120 -0.00093 0.00117 0.00051 2.49386 R12 3.43565 -0.00276 -0.00278 -0.01106 -0.01383 3.42182 R13 2.50662 0.00103 0.00105 0.00136 0.00263 2.50925 R14 3.42429 0.00003 0.00191 -0.00104 0.00051 3.42481 R15 2.67449 -0.00045 0.00021 -0.00110 -0.00089 2.67360 R16 2.66049 0.00052 -0.00095 0.00002 -0.00055 2.65993 R17 2.62482 -0.00016 -0.00007 -0.00036 -0.00041 2.62441 R18 2.84306 -0.00007 0.00019 -0.00028 -0.00010 2.84296 R19 2.05880 -0.00001 -0.00005 0.00000 -0.00005 2.05875 R20 2.64499 0.00009 0.00024 0.00024 0.00051 2.64549 R21 2.62805 -0.00006 -0.00009 0.00012 0.00004 2.62809 R22 2.85209 -0.00005 -0.00014 -0.00011 -0.00025 2.85184 R23 2.05954 -0.00003 0.00010 -0.00012 -0.00002 2.05952 R24 2.64083 0.00008 0.00021 0.00024 0.00044 2.64127 R25 2.84873 -0.00015 0.00035 -0.00030 0.00019 2.84892 R26 2.07286 -0.00001 0.00002 -0.00002 0.00001 2.07287 R27 2.06861 -0.00001 -0.00001 0.00001 -0.00001 2.06861 R28 2.07091 0.00002 0.00001 0.00005 0.00006 2.07097 R29 2.88454 0.00370 -0.00283 0.01153 0.00896 2.89350 R30 2.88541 0.00221 -0.00242 0.00946 0.00707 2.89247 R31 2.06345 0.00054 0.00047 0.00077 0.00124 2.06469 R32 2.08676 -0.00018 0.00014 -0.00039 -0.00025 2.08651 R33 2.88171 0.00179 0.00119 0.00817 0.00927 2.89099 R34 2.07387 -0.00002 0.00000 -0.00004 -0.00004 2.07383 R35 2.07046 -0.00001 -0.00003 0.00000 -0.00003 2.07043 R36 2.06950 -0.00001 0.00002 -0.00002 0.00001 2.06950 R37 2.07311 -0.00029 -0.00026 -0.00121 -0.00147 2.07164 R38 2.07665 0.00009 0.00035 0.00030 0.00066 2.07731 R39 2.05947 0.00068 -0.00081 0.00090 0.00009 2.05956 R40 2.04595 0.00329 -0.03369 0.00607 -0.02819 2.01775 R41 2.89074 0.00374 -0.00408 0.01408 0.00998 2.90072 R42 3.36809 0.01467 0.06729 0.10444 0.17208 3.54017 R43 2.06571 0.00008 0.00001 0.00022 0.00023 2.06594 R44 2.06856 -0.00049 -0.00070 -0.00173 -0.00243 2.06613 R45 2.89019 0.00151 -0.00178 0.00728 0.00537 2.89556 R46 2.06898 -0.00015 -0.00002 -0.00033 -0.00035 2.06863 R47 2.06718 0.00018 -0.00012 0.00048 0.00036 2.06754 R48 2.07613 -0.00836 0.00348 -0.01175 -0.00827 2.06786 R49 2.06583 0.00004 0.00026 -0.00022 0.00004 2.06586 R50 2.91186 0.00006 -0.00180 -0.00106 -0.00299 2.90886 R51 2.07021 -0.00086 0.00148 -0.00177 -0.00029 2.06992 R52 2.06576 0.00016 0.00017 0.00052 0.00069 2.06645 R53 2.91696 0.00136 -0.00177 -0.00068 -0.00245 2.91450 R54 2.07292 0.00010 -0.00015 0.00042 0.00027 2.07319 R55 2.06372 -0.00142 0.00082 -0.00314 -0.00232 2.06140 R56 2.08051 -0.00022 -0.00004 -0.00060 -0.00064 2.07987 R57 2.06547 0.00045 -0.00018 0.00067 0.00049 2.06596 R58 2.82114 0.00022 -0.00032 0.00169 0.00201 2.82316 R59 2.63432 -0.00003 -0.00022 -0.00003 -0.00030 2.63401 R60 2.64774 -0.00123 0.00010 -0.00171 -0.00084 2.64690 R61 2.05895 -0.00002 -0.00007 -0.00001 -0.00008 2.05887 R62 2.63008 0.00002 0.00004 0.00004 0.00017 2.63025 R63 2.64805 -0.00012 -0.00003 0.00009 0.00020 2.64825 R64 2.85240 0.00001 -0.00021 0.00001 -0.00019 2.85221 R65 2.05933 -0.00005 0.00001 -0.00015 -0.00014 2.05919 R66 2.62870 0.00004 -0.00022 0.00011 -0.00005 2.62865 R67 2.66740 -0.00064 0.00042 -0.00150 -0.00117 2.66623 R68 2.84241 0.00001 0.00025 0.00003 0.00029 2.84270 R69 2.07177 -0.00001 -0.00001 -0.00002 -0.00003 2.07174 R70 2.06891 0.00001 0.00002 0.00003 0.00004 2.06896 R71 2.07315 -0.00009 -0.00001 -0.00026 -0.00027 2.07288 R72 2.07084 -0.00001 0.00004 -0.00003 0.00001 2.07085 R73 2.07132 0.00002 0.00001 0.00010 0.00011 2.07143 R74 2.06857 -0.00003 -0.00005 -0.00007 -0.00012 2.06845 R75 2.89838 0.00082 -0.00034 0.00321 0.00287 2.90125 R76 2.10046 -0.00215 0.00295 -0.00364 -0.00069 2.09977 R77 2.86278 0.00032 0.00039 0.00358 0.00398 2.86675 R78 2.06401 0.00039 0.00020 0.00103 0.00123 2.06524 R79 2.06882 0.00007 -0.00003 0.00026 0.00023 2.06905 R80 2.06905 -0.00022 -0.00019 -0.00077 -0.00096 2.06809 R81 3.94596 0.00369 0.01814 0.03233 0.05059 3.99656 R82 2.32973 -0.00369 0.00039 -0.00580 -0.00566 2.32406 R83 2.45319 0.00331 0.00227 0.00042 0.00268 2.45587 R84 2.71835 0.00002 -0.00250 -0.00218 -0.00469 2.71367 R85 2.06558 -0.00075 -0.00074 -0.00150 -0.00224 2.06334 R86 2.05807 -0.00089 -0.00060 -0.00208 -0.00267 2.05540 R87 2.06286 -0.00030 -0.00090 0.00022 -0.00068 2.06218 A1 2.15715 0.00038 -0.00020 -0.00035 -0.00036 2.15678 A2 1.89691 0.00037 0.00287 0.00153 0.00418 1.90108 A3 1.84276 0.00125 -0.00246 0.01064 0.00805 1.85081 A4 2.00606 -0.00147 0.00028 -0.00618 -0.00614 1.99993 A5 1.92930 -0.00106 0.00292 0.00193 0.00535 1.93465 A6 1.80311 0.00000 -0.00430 -0.00784 -0.01209 1.79102 A7 1.98542 0.00080 0.00112 -0.00028 0.00081 1.98623 A8 1.85779 -0.00146 0.00503 -0.00393 0.00077 1.85857 A9 1.89701 0.00039 -0.00203 0.00917 0.00770 1.90471 A10 1.90094 0.00144 0.00037 0.00852 0.00901 1.90995 A11 1.94242 -0.00032 0.00467 -0.01149 -0.00655 1.93587 A12 1.98264 0.00074 -0.01417 -0.00123 -0.01505 1.96758 A13 1.88131 -0.00072 0.00628 -0.00002 0.00513 1.88644 A14 2.32666 0.00041 0.00200 0.00180 0.00337 2.33003 A15 2.23202 -0.00088 -0.00744 -0.02238 -0.03151 2.20051 A16 2.06758 -0.00034 0.00066 0.00044 0.00106 2.06864 A17 2.14317 0.00016 -0.00104 -0.00183 -0.00278 2.14039 A18 2.07233 0.00018 0.00039 0.00132 0.00164 2.07397 A19 2.08700 -0.00025 -0.00009 -0.00139 -0.00147 2.08554 A20 2.06852 0.00003 0.00008 0.00041 0.00049 2.06901 A21 2.12766 0.00022 0.00000 0.00098 0.00098 2.12863 A22 2.06941 -0.00011 -0.00003 -0.00032 -0.00036 2.06904 A23 2.13608 0.00023 -0.00016 0.00069 0.00056 2.13664 A24 2.07770 -0.00012 0.00019 -0.00037 -0.00020 2.07750 A25 2.04790 0.00015 -0.00010 0.00060 0.00052 2.04842 A26 2.11595 -0.00025 0.00037 -0.00098 -0.00063 2.11533 A27 2.11928 0.00009 -0.00026 0.00038 0.00011 2.11939 A28 2.08108 0.00014 -0.00022 0.00057 0.00035 2.08144 A29 2.13197 -0.00035 0.00022 -0.00139 -0.00117 2.13080 A30 2.07013 0.00020 0.00000 0.00082 0.00082 2.07095 A31 2.09096 0.00003 -0.00026 0.00017 -0.00011 2.09085 A32 2.11516 -0.00039 0.00012 -0.00311 -0.00304 2.11212 A33 2.07698 0.00036 0.00016 0.00304 0.00323 2.08020 A34 1.94155 -0.00008 0.00015 -0.00050 -0.00036 1.94119 A35 1.93981 -0.00001 -0.00004 -0.00014 -0.00018 1.93963 A36 1.93556 0.00007 0.00004 0.00037 0.00041 1.93597 A37 1.89098 0.00006 -0.00013 0.00051 0.00037 1.89135 A38 1.85740 0.00001 0.00000 0.00011 0.00012 1.85751 A39 1.89581 -0.00005 -0.00001 -0.00033 -0.00035 1.89547 A40 1.93596 0.00200 -0.00899 0.01026 0.00129 1.93725 A41 1.87123 -0.00124 0.00328 -0.01067 -0.00745 1.86378 A42 1.88352 -0.00065 0.00596 -0.00891 -0.00299 1.88054 A43 1.99142 -0.00015 -0.00297 0.00470 0.00179 1.99321 A44 1.87240 -0.00048 0.00682 0.00000 0.00673 1.87914 A45 1.90677 0.00049 -0.00359 0.00392 0.00031 1.90707 A46 1.92509 -0.00290 0.00746 -0.00922 -0.00191 1.92318 A47 1.89049 0.00058 -0.00120 0.00415 0.00298 1.89347 A48 1.81882 0.00147 -0.00335 0.00569 0.00235 1.82117 A49 1.85357 0.00108 0.00017 0.00942 0.00963 1.86320 A50 2.07726 0.00179 -0.01007 0.00050 -0.00951 2.06775 A51 1.89271 -0.00212 0.00752 -0.01046 -0.00295 1.88976 A52 1.94756 -0.00011 0.00010 -0.00071 -0.00062 1.94695 A53 1.94584 -0.00002 0.00015 0.00012 0.00027 1.94611 A54 1.94145 0.00007 -0.00008 0.00041 0.00033 1.94178 A55 1.87009 0.00006 0.00003 0.00030 0.00033 1.87042 A56 1.87333 0.00000 -0.00014 -0.00022 -0.00037 1.87296 A57 1.88189 0.00000 -0.00006 0.00011 0.00006 1.88195 A58 1.98990 -0.00066 0.00007 -0.00161 -0.00153 1.98837 A59 1.85978 0.00019 -0.00131 -0.00058 -0.00186 1.85793 A60 1.90428 -0.00018 0.00034 -0.00010 0.00020 1.90448 A61 1.92589 0.00033 0.00138 0.00143 0.00257 1.92846 A62 1.90111 0.00036 -0.00158 0.00043 -0.00091 1.90020 A63 1.87963 -0.00004 0.00120 0.00051 0.00171 1.88134 A64 1.88923 0.00020 -0.00088 0.00114 0.00052 1.88975 A65 1.82597 0.00156 0.00309 0.01992 0.02201 1.84797 A66 1.89831 -0.00093 0.00253 -0.00734 -0.00460 1.89371 A67 1.91488 -0.00125 0.00391 -0.01228 -0.00845 1.90643 A68 1.96409 0.00002 0.00167 -0.00643 -0.00502 1.95907 A69 1.96471 0.00051 -0.00992 0.00681 -0.00251 1.96220 A70 2.38814 -0.00262 0.01103 -0.01220 -0.00145 2.38670 A71 1.94355 0.00014 0.00097 0.00333 0.00422 1.94777 A72 1.93265 0.00032 -0.00192 0.00078 -0.00104 1.93161 A73 1.83772 -0.00043 -0.00053 -0.00113 -0.00177 1.83595 A74 1.86994 -0.00021 -0.00031 -0.00197 -0.00227 1.86767 A75 1.94074 0.00019 0.00243 0.00393 0.00653 1.94727 A76 1.94058 0.00000 -0.00061 -0.00488 -0.00562 1.93496 A77 1.82315 0.00128 -0.00239 0.00388 0.00129 1.82444 A78 1.91280 0.00001 -0.00122 0.00145 0.00039 1.91319 A79 1.95283 -0.00073 0.00148 0.00030 0.00170 1.95453 A80 1.93754 -0.00137 0.00584 -0.01038 -0.00447 1.93307 A81 1.96893 0.00048 -0.00340 0.00473 0.00139 1.97032 A82 1.86926 0.00029 -0.00018 -0.00018 -0.00038 1.86889 A83 1.92431 0.00077 -0.00439 0.00812 0.00381 1.92812 A84 1.94781 0.00017 0.00202 -0.00350 -0.00142 1.94639 A85 1.80883 -0.00078 0.00268 0.00352 0.00601 1.81483 A86 1.87870 -0.00014 0.00082 0.00279 0.00355 1.88225 A87 1.93731 -0.00067 -0.00019 -0.01099 -0.01110 1.92621 A88 1.96735 0.00066 -0.00106 0.00004 -0.00102 1.96634 A89 1.95067 0.00011 0.00096 0.00175 0.00272 1.95339 A90 1.92457 -0.00006 -0.00108 0.00457 0.00352 1.92809 A91 1.84481 0.00048 -0.00026 0.00156 0.00121 1.84601 A92 1.86644 -0.00009 -0.00177 -0.00269 -0.00447 1.86196 A93 1.96319 -0.00018 -0.00030 -0.00512 -0.00538 1.95780 A94 1.91489 -0.00027 0.00252 0.00017 0.00270 1.91758 A95 1.84779 0.00074 -0.00211 0.00598 0.00396 1.85176 A96 1.91068 0.00000 0.00203 -0.00339 -0.00144 1.90924 A97 1.89694 -0.00048 -0.00137 0.00385 0.00233 1.89927 A98 1.93752 -0.00147 0.00701 -0.01160 -0.00457 1.93295 A99 1.98426 0.00118 -0.00477 0.00898 0.00406 1.98832 A100 1.88544 0.00002 -0.00061 -0.00370 -0.00423 1.88121 A101 1.89771 -0.00101 0.00192 -0.00557 -0.00322 1.89449 A102 1.87701 0.00011 -0.00336 -0.00134 -0.00431 1.87270 A103 1.98533 0.00063 0.00062 0.00660 0.00572 1.99105 A104 1.87745 0.00026 -0.00038 0.00176 0.00119 1.87865 A105 1.93954 0.00014 0.00136 -0.00138 0.00068 1.94022 A106 1.88279 -0.00013 -0.00038 -0.00017 -0.00039 1.88240 A107 2.14851 -0.00005 0.00086 -0.00073 0.00050 2.14901 A108 2.02397 0.00032 -0.00152 0.00173 -0.00019 2.02378 A109 2.10937 -0.00028 0.00046 -0.00158 -0.00127 2.10810 A110 2.07959 0.00002 -0.00036 0.00020 -0.00012 2.07947 A111 2.11168 -0.00004 0.00005 -0.00024 -0.00026 2.11142 A112 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-2.00992 0.00035 0.00064 0.01844 0.01902 -1.99090 D205 2.14322 0.00057 -0.00049 0.02555 0.02508 2.16830 D206 -2.07108 -0.00035 0.00468 0.01156 0.01623 -2.05485 D207 2.14012 0.00000 -0.00020 0.01828 0.01805 2.15817 D208 0.01007 0.00022 -0.00133 0.02539 0.02411 0.03418 D209 2.13694 0.00006 0.00540 0.01809 0.02346 2.16041 D210 0.06495 0.00041 0.00053 0.02480 0.02528 0.09024 D211 -2.06510 0.00064 -0.00061 0.03191 0.03135 -2.03375 D212 2.10100 -0.00069 0.00187 -0.00165 0.00023 2.10123 D213 -1.09572 -0.00104 -0.00357 -0.01358 -0.01698 -1.11270 D214 -0.04756 0.00007 -0.00216 0.00186 -0.00033 -0.04788 D215 3.03891 -0.00028 -0.00760 -0.01007 -0.01754 3.02137 D216 -2.10162 -0.00026 -0.00223 0.00061 -0.00192 -2.10354 D217 0.98484 -0.00060 -0.00768 -0.01131 -0.01913 0.96571 D218 -0.04772 -0.00044 -0.00536 -0.01674 -0.02197 -0.06969 D219 3.08306 -0.00038 -0.00668 -0.01676 -0.02324 3.05982 D220 -3.13157 -0.00010 0.00037 -0.00436 -0.00399 -3.13556 D221 -0.00079 -0.00004 -0.00095 -0.00437 -0.00526 -0.00605 D222 0.06372 0.00004 0.01245 0.01916 0.03127 0.09499 D223 -3.09112 0.00062 0.00643 0.02295 0.02910 -3.06202 D224 -3.13167 -0.00029 0.00715 0.00755 0.01456 -3.11712 D225 -0.00333 0.00029 0.00113 0.01135 0.01238 0.00906 D226 0.00053 -0.00018 -0.00034 -0.00485 -0.00518 -0.00465 D227 3.13746 -0.00010 0.00017 -0.00162 -0.00146 3.13600 D228 3.13124 -0.00012 -0.00167 -0.00487 -0.00646 3.12477 D229 -0.01502 -0.00004 -0.00116 -0.00163 -0.00274 -0.01777 D230 3.13775 0.00018 0.00018 0.00552 0.00568 -3.13976 D231 0.00404 0.00016 0.00150 0.00726 0.00871 0.01276 D232 0.00077 0.00010 -0.00033 0.00232 0.00199 0.00277 D233 -3.13293 0.00007 0.00099 0.00405 0.00503 -3.12790 D234 2.20055 -0.00001 -0.00004 -0.00107 -0.00109 2.19946 D235 0.10117 -0.00005 -0.00013 -0.00156 -0.00168 0.09948 D236 -1.99537 -0.00006 -0.00008 -0.00169 -0.00175 -1.99712 D237 -0.94585 0.00007 0.00049 0.00227 0.00274 -0.94311 D238 -3.04524 0.00004 0.00039 0.00178 0.00216 -3.04308 D239 1.14142 0.00003 0.00045 0.00165 0.00208 1.14350 D240 -0.00814 0.00010 -0.00132 -0.00034 -0.00167 -0.00981 D241 3.12353 0.00010 -0.00225 -0.00111 -0.00332 3.12021 D242 3.14131 0.00007 -0.00001 0.00139 0.00136 -3.14051 D243 -0.01020 0.00007 -0.00094 0.00063 -0.00030 -0.01050 D244 3.13600 0.00026 -0.00602 -0.00520 -0.01111 3.12488 D245 0.00758 -0.00031 -0.00002 -0.00892 -0.00888 -0.00129 D246 0.00399 0.00025 -0.00512 -0.00446 -0.00951 -0.00552 D247 -3.12442 -0.00032 0.00088 -0.00818 -0.00727 -3.13169 D248 -2.10567 0.00007 0.00041 0.00411 0.00450 -2.10117 D249 2.11668 0.00001 0.00056 0.00317 0.00372 2.12040 D250 0.00463 0.00001 0.00055 0.00326 0.00379 0.00842 D251 1.02598 0.00008 -0.00052 0.00333 0.00283 1.02880 D252 -1.03486 0.00001 -0.00037 0.00239 0.00204 -1.03282 D253 3.13628 0.00002 -0.00038 0.00248 0.00211 3.13839 D254 -1.05089 -0.00004 0.00242 0.00887 0.01120 -1.03969 D255 1.00917 0.00005 0.00047 0.01007 0.01046 1.01963 D256 3.13623 -0.00003 0.00306 0.00915 0.01212 -3.13483 D257 1.12877 -0.00004 0.00564 0.00614 0.01173 1.14049 D258 -3.09436 0.00005 0.00369 0.00734 0.01099 -3.08338 D259 -0.96730 -0.00003 0.00628 0.00642 0.01265 -0.95465 D260 -3.13311 0.00021 -0.00413 0.00481 0.00081 -3.13230 D261 -1.07306 0.00029 -0.00608 0.00602 0.00007 -1.07298 D262 1.05401 0.00021 -0.00349 0.00510 0.00174 1.05575 D263 -0.01515 -0.00011 0.00118 -0.00242 -0.00130 -0.01645 D264 3.12702 0.00034 -0.00110 0.00470 0.00423 3.13125 D265 2.13214 -0.00026 0.00588 -0.00020 0.00534 2.13748 D266 -1.00887 0.00019 0.00361 0.00691 0.01087 -0.99800 D267 -2.10892 -0.00011 -0.00239 0.00008 -0.00264 -2.11155 D268 1.03326 0.00034 -0.00466 0.00719 0.00289 1.03615 D269 2.97256 -0.00006 0.00744 0.00722 0.01458 2.98714 D270 0.04485 -0.00059 0.00436 0.00399 0.00726 0.05211 D271 -0.35965 0.00063 0.00926 0.01254 0.02130 -0.33835 D272 2.99582 0.00011 0.00619 0.00931 0.01398 3.00980 D273 -1.68125 0.00039 0.00750 0.00794 0.01555 -1.66570 D274 1.67422 -0.00013 0.00442 0.00471 0.00823 1.68245 D275 1.14894 0.00044 0.00772 0.01244 0.01989 1.16883 D276 -1.77878 -0.00008 0.00464 0.00921 0.01257 -1.76621 D277 -2.75788 0.00161 0.00472 0.01785 0.02470 -2.73318 D278 -0.02668 0.00057 -0.00414 -0.00161 -0.00481 -0.03149 D279 0.38311 0.00115 0.00706 0.01052 0.01901 0.40212 D280 3.11432 0.00011 -0.00180 -0.00894 -0.01051 3.10381 D281 3.07941 0.00030 -0.00751 0.02541 0.01755 3.09696 D282 -0.06157 0.00077 -0.00991 0.03289 0.02333 -0.03824 D283 1.37132 -0.00117 -0.01482 -0.03559 -0.05044 1.32088 D284 -2.84068 -0.00063 -0.01506 -0.02938 -0.04440 -2.88508 D285 -0.75458 -0.00038 -0.01399 -0.02639 -0.04038 -0.79497 Item Value Threshold Converged? Maximum Force 0.014667 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.405033 0.001800 NO RMS Displacement 0.069273 0.001200 NO Predicted change in Energy=-4.128217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 22:47:25 2015, MaxMem= 5426380800 cpu: 6.0 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.52D-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 8 0 -1.207718 0.284335 1.785697 2 7 0 1.144063 0.691389 -1.409461 3 7 0 -1.607705 1.116831 -1.113804 4 8 0 1.384818 -0.648010 0.998317 5 8 0 -0.849187 -1.498447 -0.188227 6 6 0 2.433763 -1.241605 0.460776 7 6 0 3.370242 -1.865429 1.318411 8 6 0 4.489482 -2.482641 0.775222 9 1 0 5.198497 -2.961776 1.449475 10 6 0 4.737960 -2.508587 -0.602240 11 6 0 3.815611 -1.877825 -1.430207 12 1 0 3.988303 -1.863283 -2.506191 13 6 0 2.669080 -1.256767 -0.926907 14 6 0 3.114481 -1.841882 2.800755 15 1 0 3.084311 -0.813869 3.182204 16 1 0 3.891689 -2.388714 3.344079 17 6 0 0.400720 1.339179 -2.529110 18 6 0 -0.872207 2.021332 -2.020368 19 1 0 2.142238 -2.288885 3.037297 20 6 0 5.952024 -3.206642 -1.164597 21 1 0 5.796329 -4.290542 -1.237106 22 1 0 6.834239 -3.048098 -0.534558 23 1 0 6.188572 -2.843376 -2.170282 24 6 0 1.697789 -0.617634 -1.886548 25 1 0 0.837303 -1.275257 -2.056520 26 1 0 2.200222 -0.465464 -2.852358 27 6 0 2.256463 1.643095 -1.041481 28 1 0 3.183472 1.074329 -0.970913 29 1 0 2.005332 2.027300 -0.077423 30 6 0 2.329517 2.743230 -2.109456 31 1 0 3.349699 2.879021 -2.478207 32 1 0 2.008008 3.703445 -1.697103 33 6 0 1.383995 2.283997 -3.224323 34 1 0 1.933024 1.738433 -3.998426 35 1 0 0.873036 3.115722 -3.718492 36 1 0 0.099978 0.554391 -3.227257 37 1 0 -1.502667 2.219014 -2.904988 38 6 0 -0.735415 3.322945 -1.228211 39 1 0 0.142078 3.283418 -0.575631 40 1 0 -0.621881 4.185347 -1.890388 41 6 0 -2.024510 3.384986 -0.389258 42 1 0 -1.834226 3.747839 0.626585 43 1 0 -2.741535 4.076440 -0.840420 44 6 0 -2.599567 1.953941 -0.398032 45 1 0 -3.556561 1.922888 -0.933564 46 1 0 -2.760585 1.535825 0.596552 47 6 0 -2.283370 0.063927 -1.918348 48 1 0 -2.983945 0.550467 -2.613932 49 1 0 -1.514090 -0.432244 -2.516042 50 6 0 -2.972281 -0.979666 -1.100913 51 6 0 -4.339547 -1.236136 -1.188397 52 1 0 -4.956442 -0.611185 -1.833302 53 6 0 -4.918943 -2.283079 -0.477409 54 6 0 -4.078575 -3.069805 0.321802 55 1 0 -4.512702 -3.895478 0.884998 56 6 0 -2.712497 -2.834783 0.438175 57 6 0 -2.145946 -1.766019 -0.288069 58 6 0 -6.398670 -2.570156 -0.555190 59 1 0 -6.591305 -3.612544 -0.834892 60 1 0 -6.889323 -1.929911 -1.295481 61 1 0 -6.891656 -2.399693 0.409766 62 6 0 -1.825306 -3.669864 1.320459 63 1 0 -1.340759 -3.046844 2.080684 64 1 0 -1.020660 -4.138358 0.742008 65 1 0 -2.395396 -4.457229 1.823597 66 6 0 -1.096223 1.315198 2.669498 67 6 0 -0.745509 0.852437 4.090738 68 1 0 -1.536245 0.179799 4.432321 69 1 0 0.197939 0.296966 4.078525 70 1 0 -0.667799 1.695353 4.784374 71 13 0 -0.121344 0.084687 0.310239 72 1 0 -2.023223 1.925176 2.726551 73 6 0 -0.022251 2.244961 2.137073 74 8 0 0.542627 1.935290 1.089443 75 8 0 0.274561 3.325738 2.794919 76 6 0 1.335628 4.147707 2.284401 77 1 0 0.975516 4.704974 1.417243 78 1 0 1.590551 4.822605 3.098373 79 1 0 2.187187 3.523803 2.007936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1237585 0.0897226 0.0767630 Leave Link 202 at Fri May 15 22:47:26 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5133.9595982157 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0913263940 Hartrees. Nuclear repulsion after empirical dispersion term = 5133.8682718218 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4599 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.44D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 325 GePol: Fraction of low-weight points (<1% of avg) = 7.07% GePol: Cavity surface area = 590.749 Ang**2 GePol: Cavity volume = 722.898 Ang**3 Leave Link 301 at Fri May 15 22:47:26 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 682 684 685 687 691 NAtAll= 79 79. Leave Link 302 at Fri May 15 22:47:27 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 22:47:28 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1817.99722001044 Leave Link 401 at Fri May 15 22:47:40 2015, MaxMem= 5426380800 cpu: 152.9 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.81250467575 DIIS: error= 2.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.81250467575 IErMin= 1 ErrMin= 2.86D-03 ErrMax= 2.86D-03 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.303 Goal= None Shift= 0.000 GapD= 0.303 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.70D-04 MaxDP=8.35D-02 OVMax= 1.74D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 3.29D-04 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83529409038 Delta-E= -0.022789414638 Rises=F Damp=F DIIS: error= 6.97D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.83529409038 IErMin= 2 ErrMin= 6.97D-04 ErrMax= 6.97D-04 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.97D-03 Coeff-Com: -0.163D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.162D+00 0.116D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=7.35D-03 DE=-2.28D-02 OVMax= 6.71D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 6.02D-05 CP: 1.01D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83661163465 Delta-E= -0.001317544264 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.83661163465 IErMin= 3 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 8.81D-05 BMatP= 5.57D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.612D-01 0.335D+00 0.726D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.611D-01 0.334D+00 0.727D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=1.65D-03 DE=-1.32D-03 OVMax= 1.54D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.01D+00 1.16D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83668799437 Delta-E= -0.000076359717 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.83668799437 IErMin= 4 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 2.97D-05 BMatP= 8.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.461D-02-0.831D-01 0.352D+00 0.726D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.460D-02-0.830D-01 0.352D+00 0.727D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=8.57D-04 DE=-7.64D-05 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.67D-06 CP: 1.01D+00 1.16D+00 1.15D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83671502986 Delta-E= -0.000027035492 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.83671502986 IErMin= 5 ErrMin= 4.13D-05 ErrMax= 4.13D-05 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 2.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-02-0.616D-01 0.894D-01 0.302D+00 0.664D+00 Coeff: 0.665D-02-0.616D-01 0.894D-01 0.302D+00 0.664D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=2.70D-04 DE=-2.70D-05 OVMax= 3.35D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 1.01D+00 1.16D+00 1.17D+00 1.03D+00 8.77D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83671737734 Delta-E= -0.000002347485 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.83671737734 IErMin= 6 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.787D-02-0.255D-01-0.152D-01 0.231D+00 0.816D+00 Coeff: 0.147D-02-0.787D-02-0.255D-01-0.152D-01 0.231D+00 0.816D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.35D-04 DE=-2.35D-06 OVMax= 2.12D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.82D-07 CP: 1.01D+00 1.16D+00 1.18D+00 1.06D+00 9.72D-01 CP: 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83671771564 Delta-E= -0.000000338300 Rises=F Damp=F DIIS: error= 7.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.83671771564 IErMin= 7 ErrMin= 7.06D-06 ErrMax= 7.06D-06 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 2.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D-04 0.360D-02-0.228D-01-0.434D-01 0.339D-01 0.389D+00 Coeff-Com: 0.639D+00 Coeff: -0.761D-04 0.360D-02-0.228D-01-0.434D-01 0.339D-01 0.389D+00 Coeff: 0.639D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=3.16D-05 DE=-3.38D-07 OVMax= 7.01D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.66D-07 CP: 1.01D+00 1.16D+00 1.18D+00 1.06D+00 1.01D+00 CP: 1.10D+00 9.53D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83671776629 Delta-E= -0.000000050648 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.83671776629 IErMin= 8 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.272D-02-0.450D-02-0.140D-01-0.242D-01 0.146D-01 Coeff-Com: 0.230D+00 0.796D+00 Coeff: -0.263D-03 0.272D-02-0.450D-02-0.140D-01-0.242D-01 0.146D-01 Coeff: 0.230D+00 0.796D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=1.09D-05 DE=-5.06D-08 OVMax= 3.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 1.01D+00 1.16D+00 1.18D+00 1.06D+00 1.01D+00 CP: 1.13D+00 1.05D+00 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83671777226 Delta-E= -0.000000005974 Rises=F Damp=F DIIS: error= 4.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.83671777226 IErMin= 9 ErrMin= 4.65D-07 ErrMax= 4.65D-07 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 4.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-04 0.545D-03 0.423D-03-0.819D-03-0.996D-02-0.262D-01 Coeff-Com: 0.177D-01 0.241D+00 0.778D+00 Coeff: -0.741D-04 0.545D-03 0.423D-03-0.819D-03-0.996D-02-0.262D-01 Coeff: 0.177D-01 0.241D+00 0.778D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=7.34D-08 MaxDP=4.10D-06 DE=-5.97D-09 OVMax= 1.16D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.25D-08 CP: 1.01D+00 1.16D+00 1.18D+00 1.06D+00 1.01D+00 CP: 1.13D+00 1.07D+00 1.20D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83671777287 Delta-E= -0.000000000607 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.83671777287 IErMin=10 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 8.59D-11 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-04-0.286D-03 0.104D-02 0.231D-02 0.283D-03-0.142D-01 Coeff-Com: -0.359D-01-0.457D-01 0.342D+00 0.751D+00 Coeff: 0.177D-04-0.286D-03 0.104D-02 0.231D-02 0.283D-03-0.142D-01 Coeff: -0.359D-01-0.457D-01 0.342D+00 0.751D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=3.98D-06 DE=-6.07D-10 OVMax= 5.67D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 1.01D+00 1.16D+00 1.18D+00 1.06D+00 1.01D+00 CP: 1.13D+00 1.09D+00 1.24D+00 1.20D+00 9.96D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83671777281 Delta-E= 0.000000000062 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1895.83671777287 IErMin=11 ErrMin= 6.27D-08 ErrMax= 6.27D-08 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 8.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.138D-03 0.292D-03 0.781D-03 0.103D-02-0.211D-02 Coeff-Com: -0.127D-01-0.363D-01 0.361D-01 0.238D+00 0.776D+00 Coeff: 0.120D-04-0.138D-03 0.292D-03 0.781D-03 0.103D-02-0.211D-02 Coeff: -0.127D-01-0.363D-01 0.361D-01 0.238D+00 0.776D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.16D-06 DE= 6.18D-11 OVMax= 1.62D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.89D-09 CP: 1.01D+00 1.16D+00 1.18D+00 1.06D+00 1.01D+00 CP: 1.13D+00 1.09D+00 1.25D+00 1.24D+00 1.05D+00 CP: 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83671777292 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1895.83671777292 IErMin=12 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 7.15D-13 BMatP= 5.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-06 0.119D-04-0.887D-04-0.180D-03 0.190D-03 0.166D-02 Coeff-Com: 0.272D-02-0.841D-03-0.456D-01-0.654D-01 0.185D+00 0.923D+00 Coeff: 0.102D-06 0.119D-04-0.887D-04-0.180D-03 0.190D-03 0.166D-02 Coeff: 0.272D-02-0.841D-03-0.456D-01-0.654D-01 0.185D+00 0.923D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=4.96D-09 MaxDP=5.65D-07 DE=-1.14D-10 OVMax= 7.19D-07 Error on total polarization charges = 0.00868 SCF Done: E(RwB97XD) = -1895.83671777 A.U. after 12 cycles Convg = 0.4959D-08 -V/T = 2.0049 KE= 1.886619993233D+03 PE=-1.470218278183D+04 EE= 5.785857799003D+03 Leave Link 502 at Fri May 15 23:00:09 2015, MaxMem= 5426380800 cpu: 8930.1 (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 = 211 Leave Link 701 at Fri May 15 23:00:40 2015, MaxMem= 5426380800 cpu: 371.6 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 23:00:40 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 Fri May 15 23:06:45 2015, MaxMem= 5426380800 cpu: 4374.6 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 4.16227948D-01 4.54281612D+00-1.46642706D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000242848 -0.000264229 -0.007342720 2 7 0.001136963 -0.000639382 -0.001056685 3 7 0.002175089 -0.003635182 -0.000325331 4 8 -0.000062253 0.003311282 0.002579290 5 8 0.003020491 0.002250243 -0.007828154 6 6 0.000115277 -0.001748335 -0.000275296 7 6 -0.000327729 0.000086165 0.000195767 8 6 -0.000061362 -0.000110776 -0.000291369 9 1 0.000075475 0.000040269 -0.000000943 10 6 -0.000150249 0.000038559 0.000141876 11 6 0.000100831 0.000360986 -0.000030014 12 1 -0.000068387 -0.000044404 0.000033561 13 6 0.000085738 0.000224492 -0.000650886 14 6 0.000052240 0.000092043 -0.000017924 15 1 -0.000113950 0.000003220 -0.000054655 16 1 0.000016658 0.000019291 0.000003299 17 6 -0.001677368 -0.002163048 0.000973592 18 6 -0.001253350 0.002274433 -0.000748266 19 1 0.000012528 -0.000085704 0.000000470 20 6 0.000134568 -0.000050119 -0.000005192 21 1 -0.000045374 -0.000004460 0.000033118 22 1 -0.000018724 0.000034024 0.000036131 23 1 -0.000017342 -0.000014370 -0.000007778 24 6 0.000397733 -0.000279383 -0.000183484 25 1 -0.000027487 0.000215432 0.000207194 26 1 -0.000213479 0.000100061 -0.000035326 27 6 0.001068043 -0.004811517 -0.012317959 28 1 0.000675933 -0.000220413 0.000345592 29 1 0.007275608 0.004655513 0.008583176 30 6 0.001213796 0.001182407 -0.001288572 31 1 -0.000133719 -0.000122171 -0.000000943 32 1 -0.000062115 0.000212899 0.000114590 33 6 0.000096569 0.000653231 -0.000088568 34 1 0.000331741 -0.000339082 0.000350077 35 1 -0.000228829 -0.000149710 -0.000258882 36 1 -0.000906661 -0.000831557 0.000487915 37 1 0.000551426 0.000719764 0.000598912 38 6 0.003439816 0.000088051 0.002221155 39 1 -0.003680007 0.001242240 -0.002215086 40 1 -0.000210998 -0.000318663 -0.000411544 41 6 -0.000814802 0.000999200 -0.000213273 42 1 0.000264360 -0.000304589 -0.000782576 43 1 -0.000234483 -0.000064920 0.000764442 44 6 -0.000349513 0.001177956 0.001509152 45 1 0.000166688 0.000664741 -0.000566506 46 1 -0.000606137 0.000147728 -0.001437131 47 6 -0.000791556 0.000019741 0.000920694 48 1 -0.000289003 -0.000008835 0.000558720 49 1 0.000509107 0.000457785 -0.000564814 50 6 0.001447975 -0.000422107 -0.000355305 51 6 -0.000016376 0.000026174 -0.000189314 52 1 -0.000078815 0.000006857 0.000009399 53 6 0.000320487 -0.000143588 0.000062452 54 6 -0.000389035 0.000129243 0.000124944 55 1 -0.000019299 0.000009404 -0.000119604 56 6 0.000897892 0.000414276 -0.000165544 57 6 -0.002689676 -0.002027640 0.005256887 58 6 -0.000128506 -0.000030210 0.000004966 59 1 0.000024851 -0.000013063 0.000012694 60 1 0.000002389 0.000003318 0.000051365 61 1 -0.000021920 0.000017062 -0.000012688 62 6 -0.000133352 0.000271691 -0.000104436 63 1 0.000035153 -0.000086582 0.000024052 64 1 -0.000011348 -0.000020395 0.000051376 65 1 0.000032631 -0.000081325 -0.000004920 66 6 -0.000389196 0.001909471 0.004701472 67 6 -0.000062067 -0.000249145 -0.000810625 68 1 0.000128712 -0.000097627 0.000215457 69 1 0.000080303 0.000163372 0.000170635 70 1 -0.000000953 -0.000090494 0.000172960 71 13 -0.003795126 -0.001863554 0.004518872 72 1 0.001146311 -0.001282300 -0.000545467 73 6 0.001079321 -0.005622102 -0.008035995 74 8 -0.008844876 0.001242731 0.007369306 75 8 -0.000911061 0.000705175 0.006151108 76 6 0.000087699 0.000232800 -0.000108228 77 1 0.000557517 0.000237599 -0.000388590 78 1 0.000257537 0.000752364 -0.000246920 79 1 0.000578182 0.000847688 0.000530845 ------------------------------------------------------------------- Cartesian Forces: Max 0.012317959 RMS 0.002008518 Leave Link 716 at Fri May 15 23:06:45 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011904133 RMS 0.000970443 Search for a local minimum. Step number 6 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97044D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.42D-03 DEPred=-4.13D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 4.28D-01 DXNew= 2.4000D+00 1.2837D+00 Trust test= 1.31D+00 RLast= 4.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 463 IAlg= 4 N= 231 NDim= 231 NE2= 23477386 trying DSYEV. Eigenvalues --- 0.00328 0.00346 0.00397 0.00571 0.00641 Eigenvalues --- 0.00644 0.00711 0.00711 0.00863 0.00959 Eigenvalues --- 0.01051 0.01093 0.01253 0.01451 0.01462 Eigenvalues --- 0.01515 0.01524 0.01570 0.01572 0.01621 Eigenvalues --- 0.01712 0.01783 0.01965 0.02047 0.02077 Eigenvalues --- 0.02098 0.02120 0.02133 0.02150 0.02159 Eigenvalues --- 0.02169 0.02172 0.02179 0.02181 0.02259 Eigenvalues --- 0.02304 0.02354 0.02479 0.02578 0.02964 Eigenvalues --- 0.03151 0.03397 0.03649 0.03904 0.04076 Eigenvalues --- 0.04182 0.04245 0.04266 0.04352 0.04608 Eigenvalues --- 0.04734 0.04912 0.04985 0.05021 0.05207 Eigenvalues --- 0.05221 0.05257 0.05334 0.05534 0.05536 Eigenvalues --- 0.05561 0.05640 0.05701 0.05786 0.05851 Eigenvalues --- 0.05925 0.05950 0.06158 0.06249 0.06901 Eigenvalues --- 0.06930 0.07023 0.07055 0.07068 0.07076 Eigenvalues --- 0.07091 0.07092 0.07101 0.07125 0.07126 Eigenvalues --- 0.07215 0.07247 0.07286 0.07333 0.07523 Eigenvalues --- 0.07767 0.07826 0.07992 0.08552 0.08826 Eigenvalues --- 0.09104 0.09495 0.09537 0.09660 0.10178 Eigenvalues --- 0.10411 0.10620 0.10786 0.10852 0.11399 Eigenvalues --- 0.11779 0.12353 0.13472 0.14685 0.15734 Eigenvalues --- 0.15805 0.15957 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16024 0.16110 0.16550 0.17087 Eigenvalues --- 0.17990 0.19000 0.19798 0.20257 0.21429 Eigenvalues --- 0.23464 0.23473 0.23491 0.23564 0.23734 Eigenvalues --- 0.24175 0.24927 0.24982 0.24997 0.24998 Eigenvalues --- 0.24999 0.25000 0.25002 0.25087 0.25250 Eigenvalues --- 0.25867 0.26068 0.26687 0.27201 0.27457 Eigenvalues --- 0.27566 0.28458 0.28727 0.28913 0.29504 Eigenvalues --- 0.29647 0.30328 0.30564 0.30826 0.31085 Eigenvalues --- 0.31134 0.31407 0.31426 0.31943 0.31954 Eigenvalues --- 0.32192 0.32612 0.33363 0.33669 0.33920 Eigenvalues --- 0.33941 0.33944 0.33976 0.33980 0.34050 Eigenvalues --- 0.34052 0.34058 0.34110 0.34118 0.34130 Eigenvalues --- 0.34139 0.34148 0.34181 0.34217 0.34249 Eigenvalues --- 0.34288 0.34307 0.34315 0.34318 0.34336 Eigenvalues --- 0.34406 0.34411 0.34438 0.34450 0.34530 Eigenvalues --- 0.34676 0.34743 0.34865 0.34881 0.34889 Eigenvalues --- 0.34903 0.34915 0.35030 0.37180 0.37228 Eigenvalues --- 0.37232 0.37276 0.38870 0.39218 0.39836 Eigenvalues --- 0.41355 0.41469 0.41973 0.42551 0.43971 Eigenvalues --- 0.44153 0.45143 0.45411 0.46525 0.46578 Eigenvalues --- 0.46846 0.47120 0.54323 0.54907 0.58402 Eigenvalues --- 0.86576 RFO step: Lambda=-4.82926900D-03 EMin= 3.28313735D-03 Quartic linear search produced a step of 0.98795. Iteration 1 RMS(Cart)= 0.10769317 RMS(Int)= 0.00354184 Iteration 2 RMS(Cart)= 0.00593736 RMS(Int)= 0.00093651 Iteration 3 RMS(Cart)= 0.00002914 RMS(Int)= 0.00093643 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00093643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57462 0.00162 -0.00331 0.00452 0.00195 2.57657 R2 3.48297 -0.00448 -0.00585 -0.01931 -0.02443 3.45854 R3 2.81931 0.00084 -0.00274 -0.00389 -0.00653 2.81278 R4 2.83318 -0.00029 -0.00010 -0.00092 -0.00101 2.83218 R5 2.85254 0.00122 -0.00350 -0.00241 -0.00727 2.84526 R6 4.19447 0.00073 0.01172 -0.01165 -0.00142 4.19306 R7 2.79075 0.00033 0.00223 -0.00045 0.00322 2.79397 R8 2.80092 0.00124 0.00181 0.00520 0.00718 2.80811 R9 2.81082 -0.00071 -0.00131 -0.00111 -0.00172 2.80909 R10 4.35150 0.00084 -0.01648 -0.00294 -0.02217 4.32932 R11 2.49386 0.00089 0.00051 0.00155 0.00266 2.49652 R12 3.42182 -0.00048 -0.01366 -0.00088 -0.01445 3.40737 R13 2.50925 0.00075 0.00260 0.00098 0.00366 2.51290 R14 3.42481 0.00045 0.00051 0.00201 0.00112 3.42592 R15 2.67360 -0.00035 -0.00088 -0.00102 -0.00192 2.67168 R16 2.65993 0.00065 -0.00055 0.00214 0.00237 2.66230 R17 2.62441 0.00008 -0.00041 0.00040 0.00003 2.62444 R18 2.84296 -0.00006 -0.00010 -0.00020 -0.00030 2.84266 R19 2.05875 0.00003 -0.00005 0.00016 0.00010 2.05886 R20 2.64549 -0.00008 0.00050 -0.00028 0.00028 2.64577 R21 2.62809 0.00005 0.00004 0.00034 0.00040 2.62849 R22 2.85184 0.00003 -0.00024 0.00018 -0.00007 2.85178 R23 2.05952 -0.00006 -0.00002 -0.00023 -0.00025 2.05927 R24 2.64127 -0.00015 0.00043 -0.00056 -0.00017 2.64110 R25 2.84892 -0.00027 0.00018 -0.00056 -0.00013 2.84879 R26 2.07287 -0.00002 0.00001 -0.00008 -0.00007 2.07280 R27 2.06861 0.00000 -0.00001 0.00003 0.00003 2.06863 R28 2.07097 0.00003 0.00006 0.00014 0.00020 2.07117 R29 2.89350 0.00119 0.00886 -0.00092 0.00844 2.90194 R30 2.89247 0.00080 0.00698 0.00061 0.00753 2.90000 R31 2.06469 0.00027 0.00122 0.00070 0.00193 2.06662 R32 2.08651 -0.00049 -0.00025 -0.00238 -0.00263 2.08388 R33 2.89099 0.00038 0.00916 -0.00032 0.00869 2.89968 R34 2.07383 0.00001 -0.00003 0.00005 0.00002 2.07385 R35 2.07043 0.00000 -0.00003 0.00003 0.00000 2.07043 R36 2.06950 -0.00001 0.00001 -0.00003 -0.00002 2.06948 R37 2.07164 -0.00016 -0.00145 -0.00081 -0.00226 2.06938 R38 2.07731 -0.00003 0.00065 -0.00011 0.00054 2.07785 R39 2.05956 0.00067 0.00009 0.00216 0.00225 2.06181 R40 2.01775 0.01190 -0.02785 0.05452 0.02622 2.04397 R41 2.90072 0.00129 0.00986 0.00552 0.01568 2.91640 R42 3.54017 0.00801 0.17001 0.09894 0.26967 3.80985 R43 2.06594 -0.00015 0.00022 -0.00089 -0.00067 2.06527 R44 2.06613 0.00024 -0.00240 0.00143 -0.00097 2.06517 R45 2.89556 -0.00036 0.00531 0.00087 0.00637 2.90193 R46 2.06863 -0.00001 -0.00034 0.00014 -0.00021 2.06842 R47 2.06754 0.00005 0.00036 0.00000 0.00035 2.06790 R48 2.06786 -0.00443 -0.00817 -0.01009 -0.01826 2.04960 R49 2.06586 -0.00016 0.00004 -0.00086 -0.00082 2.06504 R50 2.90886 0.00062 -0.00296 0.00254 -0.00062 2.90824 R51 2.06992 -0.00075 -0.00029 -0.00259 -0.00287 2.06705 R52 2.06645 -0.00006 0.00068 -0.00043 0.00025 2.06670 R53 2.91450 0.00062 -0.00242 0.00118 -0.00126 2.91325 R54 2.07319 0.00018 0.00027 0.00082 0.00109 2.07428 R55 2.06140 -0.00113 -0.00229 -0.00386 -0.00615 2.05525 R56 2.07987 -0.00009 -0.00063 -0.00026 -0.00089 2.07898 R57 2.06596 0.00061 0.00048 0.00239 0.00288 2.06884 R58 2.82316 0.00000 0.00199 0.00276 0.00681 2.82997 R59 2.63401 0.00012 -0.00030 0.00036 -0.00005 2.63397 R60 2.64690 -0.00066 -0.00083 -0.00031 0.00079 2.64769 R61 2.05887 0.00005 -0.00008 0.00027 0.00019 2.05906 R62 2.63025 0.00007 0.00017 0.00059 0.00102 2.63127 R63 2.64825 -0.00022 0.00019 -0.00025 0.00033 2.64858 R64 2.85221 0.00012 -0.00019 0.00063 0.00044 2.85265 R65 2.05919 -0.00003 -0.00014 -0.00011 -0.00025 2.05893 R66 2.62865 0.00020 -0.00005 0.00073 0.00080 2.62946 R67 2.66623 -0.00072 -0.00115 -0.00255 -0.00397 2.66226 R68 2.84270 -0.00012 0.00028 -0.00059 -0.00031 2.84239 R69 2.07174 0.00000 -0.00003 0.00000 -0.00003 2.07171 R70 2.06896 -0.00002 0.00004 -0.00012 -0.00008 2.06888 R71 2.07288 0.00001 -0.00027 0.00012 -0.00015 2.07273 R72 2.07085 0.00001 0.00001 0.00005 0.00006 2.07091 R73 2.07143 -0.00004 0.00011 -0.00023 -0.00012 2.07131 R74 2.06845 0.00005 -0.00012 0.00030 0.00017 2.06862 R75 2.90125 -0.00003 0.00284 -0.00105 0.00178 2.90303 R76 2.09977 -0.00170 -0.00068 -0.00385 -0.00453 2.09524 R77 2.86675 -0.00052 0.00393 0.00107 0.00510 2.87185 R78 2.06524 0.00000 0.00122 -0.00049 0.00072 2.06597 R79 2.06905 -0.00003 0.00022 -0.00024 -0.00001 2.06903 R80 2.06809 0.00009 -0.00095 0.00060 -0.00035 2.06774 R81 3.99656 0.00251 0.04998 0.02521 0.07433 4.07089 R82 2.32406 -0.00130 -0.00560 -0.00063 -0.00689 2.31717 R83 2.45587 0.00621 0.00265 0.01636 0.01901 2.47488 R84 2.71367 0.00252 -0.00463 0.00998 0.00535 2.71901 R85 2.06334 0.00022 -0.00221 0.00229 0.00008 2.06342 R86 2.05540 0.00014 -0.00264 0.00191 -0.00073 2.05467 R87 2.06218 -0.00012 -0.00068 0.00024 -0.00043 2.06174 A1 2.15678 0.00103 -0.00036 0.00187 0.00189 2.15868 A2 1.90108 0.00054 0.00412 0.00392 0.00747 1.90856 A3 1.85081 0.00034 0.00796 0.00271 0.01040 1.86121 A4 1.99993 -0.00141 -0.00606 -0.01442 -0.02123 1.97870 A5 1.93465 -0.00122 0.00529 -0.00510 0.00142 1.93607 A6 1.79102 -0.00001 -0.01195 -0.00304 -0.01523 1.77579 A7 1.98623 0.00167 0.00080 0.01536 0.01649 2.00272 A8 1.85857 -0.00093 0.00076 -0.01243 -0.01241 1.84616 A9 1.90471 0.00001 0.00761 0.00709 0.01667 1.92138 A10 1.90995 0.00066 0.00890 -0.00880 -0.00007 1.90988 A11 1.93587 -0.00042 -0.00647 -0.00379 -0.00981 1.92606 A12 1.96758 0.00112 -0.01487 0.01897 0.00521 1.97279 A13 1.88644 -0.00044 0.00506 -0.00132 0.00100 1.88743 A14 2.33003 -0.00034 0.00333 -0.00506 -0.00267 2.32736 A15 2.20051 -0.00122 -0.03113 -0.02811 -0.06404 2.13647 A16 2.06864 -0.00030 0.00105 -0.00039 0.00068 2.06931 A17 2.14039 0.00024 -0.00275 -0.00023 -0.00288 2.13751 A18 2.07397 0.00006 0.00162 0.00068 0.00217 2.07614 A19 2.08554 -0.00013 -0.00145 -0.00082 -0.00226 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0.00178 0.01328 1.15377 D258 -3.08338 -0.00008 0.01086 0.00339 0.01417 -3.06921 D259 -0.95465 -0.00021 0.01250 0.00139 0.01380 -0.94085 D260 -3.13230 0.00042 0.00080 0.00813 0.00919 -3.12311 D261 -1.07298 0.00052 0.00007 0.00974 0.01008 -1.06290 D262 1.05575 0.00039 0.00172 0.00773 0.00971 1.06546 D263 -0.01645 -0.00019 -0.00128 -0.00966 -0.01140 -0.02785 D264 3.13125 0.00016 0.00418 -0.00471 0.00065 3.13190 D265 2.13748 -0.00038 0.00527 -0.01270 -0.00832 2.12916 D266 -0.99800 -0.00004 0.01074 -0.00776 0.00373 -0.99428 D267 -2.11155 -0.00006 -0.00260 -0.00883 -0.01242 -2.12397 D268 1.03615 0.00028 0.00286 -0.00388 -0.00037 1.03578 D269 2.98714 -0.00068 0.01440 0.00076 0.01573 3.00287 D270 0.05211 -0.00046 0.00717 0.00769 0.01219 0.06430 D271 -0.33835 -0.00005 0.02104 0.00876 0.03051 -0.30785 D272 3.00980 0.00017 0.01381 0.01569 0.02696 3.03676 D273 -1.66570 -0.00030 0.01536 0.00085 0.01750 -1.64821 D274 1.68245 -0.00008 0.00814 0.00778 0.01395 1.69640 D275 1.16883 -0.00011 0.01965 0.00712 0.02694 1.19576 D276 -1.76621 0.00011 0.01242 0.01405 0.02339 -1.74281 D277 -2.73318 0.00145 0.02441 0.03451 0.06359 -2.66959 D278 -0.03149 0.00053 -0.00476 -0.00029 -0.00260 -0.03409 D279 0.40212 0.00107 0.01878 0.02930 0.05083 0.45295 D280 3.10381 0.00015 -0.01038 -0.00550 -0.01535 3.08846 D281 3.09696 -0.00012 0.01734 -0.00971 0.00678 3.10374 D282 -0.03824 0.00025 0.02305 -0.00450 0.01939 -0.01885 D283 1.32088 -0.00072 -0.04984 -0.06488 -0.11476 1.20612 D284 -2.88508 -0.00092 -0.04387 -0.06979 -0.11362 -2.99870 D285 -0.79497 -0.00094 -0.03990 -0.07029 -0.11018 -0.90515 Item Value Threshold Converged? Maximum Force 0.011904 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.564629 0.001800 NO RMS Displacement 0.110328 0.001200 NO Predicted change in Energy=-4.792815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 23:06:46 2015, MaxMem= 5426380800 cpu: 6.4 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.60D-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 8 0 -1.278656 0.161224 1.691482 2 7 0 1.154194 0.725361 -1.426335 3 7 0 -1.608856 1.145188 -1.151318 4 8 0 1.360368 -0.586181 0.988787 5 8 0 -0.763286 -1.489838 -0.378847 6 6 0 2.436490 -1.160319 0.481207 7 6 0 3.374467 -1.739963 1.366094 8 6 0 4.519202 -2.334384 0.851314 9 1 0 5.231600 -2.779400 1.545187 10 6 0 4.791510 -2.377691 -0.521349 11 6 0 3.867683 -1.786892 -1.377038 12 1 0 4.058177 -1.786459 -2.449979 13 6 0 2.695242 -1.191693 -0.903300 14 6 0 3.092569 -1.696120 2.843067 15 1 0 3.012827 -0.662382 3.201079 16 1 0 3.882116 -2.198911 3.410628 17 6 0 0.401838 1.353348 -2.546649 18 6 0 -0.863187 2.061519 -2.040299 19 1 0 2.135769 -2.178450 3.073603 20 6 0 6.033670 -3.053413 -1.048424 21 1 0 5.907964 -4.142446 -1.099059 22 1 0 6.900289 -2.856732 -0.407582 23 1 0 6.277024 -2.706256 -2.058154 24 6 0 1.724167 -0.583402 -1.882888 25 1 0 0.871098 -1.250178 -2.046763 26 1 0 2.231386 -0.438289 -2.847608 27 6 0 2.249819 1.687168 -1.050155 28 1 0 3.180240 1.126459 -0.948465 29 1 0 1.996554 2.105388 -0.085346 30 6 0 2.345448 2.758668 -2.156722 31 1 0 3.370133 2.875917 -2.518236 32 1 0 2.026542 3.733273 -1.778911 33 6 0 1.399958 2.271771 -3.264496 34 1 0 1.954111 1.694187 -4.011073 35 1 0 0.899809 3.088944 -3.793211 36 1 0 0.086033 0.553316 -3.222071 37 1 0 -1.484094 2.295254 -2.921141 38 6 0 -0.700633 3.341584 -1.209923 39 1 0 0.160292 3.272461 -0.553881 40 1 0 -0.571017 4.215121 -1.853574 41 6 0 -1.988256 3.407662 -0.369622 42 1 0 -1.785718 3.715622 0.660242 43 1 0 -2.690755 4.139345 -0.778536 44 6 0 -2.596752 1.992692 -0.434413 45 1 0 -3.536565 2.008473 -1.001306 46 1 0 -2.805443 1.545200 0.534636 47 6 0 -2.305372 0.107456 -1.956108 48 1 0 -3.045765 0.607389 -2.598149 49 1 0 -1.554548 -0.351723 -2.607232 50 6 0 -2.937595 -0.976654 -1.138997 51 6 0 -4.304125 -1.250469 -1.158894 52 1 0 -4.967261 -0.604897 -1.733988 53 6 0 -4.825643 -2.339237 -0.465061 54 6 0 -3.929107 -3.154999 0.238602 55 1 0 -4.318850 -4.017298 0.778638 56 6 0 -2.561077 -2.905350 0.286518 57 6 0 -2.059068 -1.787146 -0.407995 58 6 0 -6.304541 -2.641917 -0.463055 59 1 0 -6.503805 -3.671865 -0.781450 60 1 0 -6.848307 -1.972070 -1.137009 61 1 0 -6.736265 -2.525841 0.538542 62 6 0 -1.610674 -3.771607 1.066735 63 1 0 -1.093031 -3.184944 1.834083 64 1 0 -0.832808 -4.190918 0.418267 65 1 0 -2.137166 -4.598269 1.554312 66 6 0 -1.226834 1.129536 2.649979 67 6 0 -0.884606 0.577923 4.042304 68 1 0 -1.641828 -0.162884 4.312564 69 1 0 0.089493 0.078650 4.017168 70 1 0 -0.873216 1.368074 4.799141 71 13 0 -0.142933 0.090085 0.258085 72 1 0 -2.179455 1.691027 2.731098 73 6 0 -0.184545 2.147662 2.218008 74 8 0 0.430642 1.952975 1.175322 75 8 0 0.029756 3.184115 2.989383 76 6 0 1.056761 4.102232 2.573950 77 1 0 0.736769 4.635258 1.676304 78 1 0 1.183409 4.796203 3.401326 79 1 0 1.983573 3.563555 2.371006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1241218 0.0899804 0.0778985 Leave Link 202 at Fri May 15 23:06:46 2015, MaxMem= 5426380800 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5141.0386757604 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0912054696 Hartrees. Nuclear repulsion after empirical dispersion term = 5140.9474702908 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4616 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 338 GePol: Fraction of low-weight points (<1% of avg) = 7.32% GePol: Cavity surface area = 592.423 Ang**2 GePol: Cavity volume = 725.316 Ang**3 Leave Link 301 at Fri May 15 23:06:46 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 688 688 690 691 691 NAtAll= 79 79. Leave Link 302 at Fri May 15 23:06:48 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 23:06:48 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00524603410 Leave Link 401 at Fri May 15 23:07:01 2015, MaxMem= 5426380800 cpu: 153.7 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.78987505652 DIIS: error= 3.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.78987505652 IErMin= 1 ErrMin= 3.39D-03 ErrMax= 3.39D-03 EMaxC= 1.00D-01 BMatC= 3.33D-02 BMatP= 3.33D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.308 Goal= None Shift= 0.000 GapD= 0.308 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.05D-04 MaxDP=1.19D-01 OVMax= 2.58D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 4.93D-04 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83922118708 Delta-E= -0.049346130565 Rises=F Damp=F DIIS: error= 9.20D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.83922118708 IErMin= 2 ErrMin= 9.20D-04 ErrMax= 9.20D-04 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 3.33D-02 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 Coeff-Com: -0.161D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.159D+00 0.116D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=1.97D-02 DE=-4.93D-02 OVMax= 7.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.04D-05 CP: 1.01D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84180946477 Delta-E= -0.002588277690 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84180946477 IErMin= 3 ErrMin= 4.10D-04 ErrMax= 4.10D-04 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: -0.596D-01 0.338D+00 0.721D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.593D-01 0.337D+00 0.722D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=2.05D-03 DE=-2.59D-03 OVMax= 2.17D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.27D-05 CP: 1.01D+00 1.17D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84194569058 Delta-E= -0.000136225814 Rises=F Damp=F DIIS: error= 1.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84194569058 IErMin= 4 ErrMin= 1.92D-04 ErrMax= 1.92D-04 EMaxC= 1.00D-01 BMatC= 5.47D-05 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 Coeff-Com: 0.600D-02-0.862D-01 0.341D+00 0.739D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.599D-02-0.860D-01 0.340D+00 0.740D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=9.77D-04 DE=-1.36D-04 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.72D-06 CP: 1.01D+00 1.17D+00 1.21D+00 9.37D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199435337 Delta-E= -0.000048662786 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84199435337 IErMin= 5 ErrMin= 3.92D-05 ErrMax= 3.92D-05 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 5.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-02-0.453D-01 0.593D-01 0.224D+00 0.757D+00 Coeff: 0.494D-02-0.453D-01 0.593D-01 0.224D+00 0.757D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=4.08D-04 DE=-4.87D-05 OVMax= 4.12D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.01D+00 1.17D+00 1.23D+00 9.79D-01 9.76D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199675867 Delta-E= -0.000002405303 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84199675867 IErMin= 6 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.484D-02-0.284D-01-0.233D-01 0.295D+00 0.761D+00 Coeff: 0.103D-02-0.484D-02-0.284D-01-0.233D-01 0.295D+00 0.761D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=1.32D-04 DE=-2.41D-06 OVMax= 2.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 1.01D+00 1.17D+00 1.24D+00 9.99D-01 1.08D+00 CP: 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199721929 Delta-E= -0.000000460622 Rises=F Damp=F DIIS: error= 7.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84199721929 IErMin= 7 ErrMin= 7.22D-06 ErrMax= 7.22D-06 EMaxC= 1.00D-01 BMatC= 5.31D-08 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.330D-02-0.189D-01-0.360D-01 0.359D-01 0.320D+00 Coeff-Com: 0.695D+00 Coeff: -0.131D-03 0.330D-02-0.189D-01-0.360D-01 0.359D-01 0.320D+00 Coeff: 0.695D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=9.80D-05 DE=-4.61D-07 OVMax= 8.09D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.77D-07 CP: 1.01D+00 1.17D+00 1.24D+00 1.01D+00 1.10D+00 CP: 1.14D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199727501 Delta-E= -0.000000055712 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84199727501 IErMin= 8 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 5.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-03 0.222D-02-0.382D-02-0.120D-01-0.293D-01 0.210D-01 Coeff-Com: 0.304D+00 0.718D+00 Coeff: -0.213D-03 0.222D-02-0.382D-02-0.120D-01-0.293D-01 0.210D-01 Coeff: 0.304D+00 0.718D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.69D-05 DE=-5.57D-08 OVMax= 3.75D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 1.01D+00 1.17D+00 1.24D+00 1.01D+00 1.10D+00 CP: 1.18D+00 1.09D+00 9.38D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199728419 Delta-E= -0.000000009179 Rises=F Damp=F DIIS: error= 9.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84199728419 IErMin= 9 ErrMin= 9.55D-07 ErrMax= 9.55D-07 EMaxC= 1.00D-01 BMatC= 6.94D-10 BMatP= 7.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.714D-04 0.552D-03 0.282D-03-0.129D-02-0.142D-01-0.220D-01 Coeff-Com: 0.453D-01 0.257D+00 0.734D+00 Coeff: -0.714D-04 0.552D-03 0.282D-03-0.129D-02-0.142D-01-0.220D-01 Coeff: 0.453D-01 0.257D+00 0.734D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=9.10D-08 MaxDP=9.70D-06 DE=-9.18D-09 OVMax= 1.41D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.95D-08 CP: 1.01D+00 1.17D+00 1.24D+00 1.01D+00 1.10D+00 CP: 1.18D+00 1.13D+00 1.01D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199728528 Delta-E= -0.000000001095 Rises=F Damp=F DIIS: error= 4.16D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84199728528 IErMin=10 ErrMin= 4.16D-07 ErrMax= 4.16D-07 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 6.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-04-0.267D-03 0.103D-02 0.218D-02 0.226D-03-0.149D-01 Coeff-Com: -0.484D-01-0.394D-01 0.345D+00 0.755D+00 Coeff: 0.169D-04-0.267D-03 0.103D-02 0.218D-02 0.226D-03-0.149D-01 Coeff: -0.484D-01-0.394D-01 0.345D+00 0.755D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.30D-08 MaxDP=9.62D-06 DE=-1.10D-09 OVMax= 7.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.01D+00 1.17D+00 1.24D+00 1.01D+00 1.10D+00 CP: 1.18D+00 1.14D+00 1.06D+00 1.22D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199728537 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 8.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.84199728537 IErMin=11 ErrMin= 8.24D-08 ErrMax= 8.24D-08 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.130D-03 0.294D-03 0.776D-03 0.131D-02-0.263D-02 Coeff-Com: -0.195D-01-0.344D-01 0.402D-01 0.243D+00 0.772D+00 Coeff: 0.112D-04-0.130D-03 0.294D-03 0.776D-03 0.131D-02-0.263D-02 Coeff: -0.195D-01-0.344D-01 0.402D-01 0.243D+00 0.772D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.87D-06 DE=-9.00D-11 OVMax= 2.08D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.55D-09 CP: 1.01D+00 1.17D+00 1.24D+00 1.01D+00 1.10D+00 CP: 1.18D+00 1.14D+00 1.07D+00 1.25D+00 1.10D+00 CP: 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199728551 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 4.86D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1895.84199728551 IErMin=12 ErrMin= 4.86D-08 ErrMax= 4.86D-08 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 1.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-06 0.176D-04-0.116D-03-0.219D-03 0.278D-03 0.217D-02 Coeff-Com: 0.421D-02-0.805D-03-0.536D-01-0.835D-01 0.179D+00 0.952D+00 Coeff: -0.365D-06 0.176D-04-0.116D-03-0.219D-03 0.278D-03 0.217D-02 Coeff: 0.421D-02-0.805D-03-0.536D-01-0.835D-01 0.179D+00 0.952D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=9.50D-09 MaxDP=1.66D-06 DE=-1.42D-10 OVMax= 1.60D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.76D-09 CP: 1.01D+00 1.17D+00 1.24D+00 1.01D+00 1.10D+00 CP: 1.18D+00 1.14D+00 1.07D+00 1.26D+00 1.16D+00 CP: 1.39D+00 1.27D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84199728558 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1895.84199728558 IErMin=13 ErrMin= 2.52D-08 ErrMax= 2.52D-08 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-05 0.233D-04-0.771D-04-0.178D-03-0.736D-04 0.107D-02 Coeff-Com: 0.386D-02 0.405D-02-0.221D-01-0.616D-01-0.427D-01 0.309D+00 Coeff-Com: 0.809D+00 Coeff: -0.162D-05 0.233D-04-0.771D-04-0.178D-03-0.736D-04 0.107D-02 Coeff: 0.386D-02 0.405D-02-0.221D-01-0.616D-01-0.427D-01 0.309D+00 Coeff: 0.809D+00 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=7.75D-07 DE=-6.37D-11 OVMax= 5.09D-07 Error on total polarization charges = 0.00867 SCF Done: E(RwB97XD) = -1895.84199729 A.U. after 13 cycles Convg = 0.3938D-08 -V/T = 2.0049 KE= 1.886539002505D+03 PE=-1.471641603050D+04 EE= 5.793087560420D+03 Leave Link 502 at Fri May 15 23:20:17 2015, MaxMem= 5426380800 cpu: 9501.5 (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 = 222 Leave Link 701 at Fri May 15 23:20:49 2015, MaxMem= 5426380800 cpu: 372.9 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 23:20:49 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 Fri May 15 23:26:56 2015, MaxMem= 5426380800 cpu: 4398.6 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 2.47857615D-01 4.45632102D+00-1.31204254D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000120624 0.001883038 -0.005694068 2 7 -0.002005252 -0.002492696 0.004183044 3 7 -0.001247383 0.000178190 0.003598396 4 8 0.003446164 0.000954162 0.003106019 5 8 0.001390113 0.000951944 -0.005292686 6 6 -0.001100572 -0.000895244 -0.000753197 7 6 -0.000406959 0.000060560 -0.000168704 8 6 0.000371040 -0.000191309 -0.000359983 9 1 0.000063534 -0.000001154 0.000001460 10 6 -0.000025877 -0.000088521 0.000336276 11 6 -0.000410526 0.000040724 0.000244835 12 1 -0.000028711 0.000022152 0.000001868 13 6 -0.000065254 0.000149672 0.000091528 14 6 0.000162089 0.000008580 0.000049777 15 1 -0.000085878 -0.000019064 -0.000010920 16 1 0.000004421 0.000031209 0.000000379 17 6 0.001025499 0.001974387 0.000160501 18 6 0.003629204 -0.001170275 0.000988787 19 1 -0.000038884 -0.000044185 -0.000006614 20 6 0.000102294 -0.000012649 -0.000080682 21 1 0.000015197 -0.000022713 0.000034428 22 1 0.000011635 0.000023328 0.000029886 23 1 -0.000003722 0.000000324 -0.000011206 24 6 0.001313608 0.000326604 -0.001376841 25 1 0.000053357 -0.000139071 0.000316431 26 1 0.000064614 0.000084463 0.000249881 27 6 -0.000125780 -0.000294996 -0.006255023 28 1 -0.000441495 -0.000114175 0.000597898 29 1 0.004301767 0.002728177 0.001991810 30 6 -0.001665394 -0.001065425 0.000477641 31 1 -0.000165211 -0.000500725 -0.000393559 32 1 -0.000129205 0.000292177 0.000637216 33 6 -0.000076856 -0.000158539 0.000406742 34 1 -0.000104097 -0.000146009 -0.000105466 35 1 0.000027048 -0.000021675 0.000158722 36 1 -0.000178064 0.000414727 0.000664533 37 1 0.000092483 -0.000203405 -0.000216063 38 6 -0.002704156 0.000611410 -0.003124626 39 1 0.002521890 -0.000013862 0.000575674 40 1 0.000053312 0.000078620 -0.000163397 41 6 -0.001112334 -0.000200940 0.000355983 42 1 0.000844867 0.000034747 0.000083686 43 1 -0.000039608 -0.000489403 -0.000182561 44 6 -0.000324770 0.001345455 -0.001403657 45 1 0.000224410 0.000186480 -0.000591228 46 1 -0.000370522 -0.000704305 0.000947553 47 6 0.000086434 -0.000490243 0.000257212 48 1 -0.000249492 -0.000390105 -0.000032289 49 1 -0.001104416 -0.000174111 0.000303767 50 6 0.000313234 -0.000318724 -0.001425983 51 6 0.000114949 0.000486500 0.000205506 52 1 0.000018568 -0.000140049 -0.000242262 53 6 0.000309989 -0.000298515 0.000174484 54 6 -0.000533377 0.000279858 0.000035418 55 1 -0.000042033 -0.000029031 0.000009385 56 6 0.000377390 0.000631438 0.000071513 57 6 -0.001646137 -0.000742752 0.001791636 58 6 0.000129773 -0.000109541 -0.000046953 59 1 -0.000041863 0.000034717 -0.000077537 60 1 -0.000060029 -0.000089200 -0.000035851 61 1 -0.000089822 0.000093636 0.000038524 62 6 -0.000021842 0.000102010 0.000216821 63 1 -0.000009730 0.000060473 0.000083698 64 1 -0.000107027 0.000123619 -0.000126779 65 1 -0.000006446 0.000006832 -0.000014237 66 6 0.000324483 0.001742746 0.004739417 67 6 0.000135363 -0.000564467 -0.000830133 68 1 -0.000007644 0.000343392 -0.000138258 69 1 0.000076956 0.000203088 0.000004959 70 1 0.000121893 -0.000009735 0.000076859 71 13 -0.001657626 -0.000997377 0.002097043 72 1 0.000096740 -0.000866976 -0.000453165 73 6 0.000858332 -0.004680063 -0.000090768 74 8 -0.004547964 0.002618040 0.001086305 75 8 0.001444539 0.000044801 -0.002036964 76 6 -0.000294056 0.000491727 -0.000483649 77 1 -0.000598963 -0.000048973 -0.000493714 78 1 -0.000450054 -0.000210718 0.000665051 79 1 0.000318468 -0.000493087 0.000570467 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255023 RMS 0.001259639 Leave Link 716 at Fri May 15 23:26:56 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003048679 RMS 0.000523135 Search for a local minimum. Step number 7 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52314D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.28D-03 DEPred=-4.79D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 7.08D-01 DXNew= 2.4000D+00 2.1238D+00 Trust test= 1.10D+00 RLast= 7.08D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.00339 0.00398 0.00552 0.00641 Eigenvalues --- 0.00644 0.00711 0.00711 0.00833 0.00971 Eigenvalues --- 0.01027 0.01095 0.01244 0.01439 0.01459 Eigenvalues --- 0.01512 0.01524 0.01567 0.01571 0.01600 Eigenvalues --- 0.01700 0.01862 0.01953 0.02016 0.02077 Eigenvalues --- 0.02092 0.02102 0.02134 0.02145 0.02160 Eigenvalues --- 0.02164 0.02173 0.02178 0.02181 0.02202 Eigenvalues --- 0.02291 0.02339 0.02495 0.02599 0.02904 Eigenvalues --- 0.03182 0.03389 0.03676 0.03935 0.04074 Eigenvalues --- 0.04196 0.04253 0.04282 0.04388 0.04639 Eigenvalues --- 0.04758 0.04968 0.04992 0.05031 0.05201 Eigenvalues --- 0.05239 0.05260 0.05356 0.05531 0.05538 Eigenvalues --- 0.05577 0.05636 0.05700 0.05777 0.05850 Eigenvalues --- 0.05900 0.05924 0.06152 0.06254 0.06900 Eigenvalues --- 0.06949 0.06973 0.07057 0.07068 0.07074 Eigenvalues --- 0.07079 0.07095 0.07097 0.07119 0.07125 Eigenvalues --- 0.07191 0.07249 0.07271 0.07378 0.07518 Eigenvalues --- 0.07703 0.07792 0.08023 0.08539 0.08826 Eigenvalues --- 0.09129 0.09424 0.09523 0.09616 0.10160 Eigenvalues --- 0.10343 0.10520 0.10701 0.10822 0.11394 Eigenvalues --- 0.11810 0.12224 0.13342 0.14444 0.15586 Eigenvalues --- 0.15705 0.15877 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 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16012 0.16093 0.16656 0.16965 Eigenvalues --- 0.17982 0.18878 0.19972 0.20057 0.21214 Eigenvalues --- 0.23445 0.23472 0.23479 0.23552 0.23671 Eigenvalues --- 0.24195 0.24872 0.24953 0.24996 0.24998 Eigenvalues --- 0.24999 0.25000 0.25001 0.25198 0.25507 Eigenvalues --- 0.25843 0.25925 0.26674 0.27349 0.27446 Eigenvalues --- 0.27560 0.28445 0.28893 0.28949 0.29519 Eigenvalues --- 0.29644 0.30150 0.30530 0.30772 0.31020 Eigenvalues --- 0.31104 0.31407 0.31426 0.31944 0.31954 Eigenvalues --- 0.32235 0.32632 0.33361 0.33668 0.33920 Eigenvalues --- 0.33933 0.33944 0.33953 0.33980 0.34014 Eigenvalues --- 0.34052 0.34057 0.34058 0.34110 0.34118 Eigenvalues --- 0.34140 0.34148 0.34181 0.34217 0.34249 Eigenvalues --- 0.34288 0.34307 0.34313 0.34319 0.34339 Eigenvalues --- 0.34348 0.34411 0.34444 0.34487 0.34529 Eigenvalues --- 0.34551 0.34727 0.34810 0.34865 0.34889 Eigenvalues --- 0.34903 0.34916 0.35109 0.37200 0.37226 Eigenvalues --- 0.37236 0.37264 0.38925 0.39186 0.40159 Eigenvalues --- 0.41461 0.41506 0.41976 0.42419 0.43957 Eigenvalues --- 0.44144 0.45145 0.45409 0.46525 0.46578 Eigenvalues --- 0.46845 0.47120 0.54211 0.55610 0.58352 Eigenvalues --- 0.86533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.36720851D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39707 -0.39707 Iteration 1 RMS(Cart)= 0.09690782 RMS(Int)= 0.00192796 Iteration 2 RMS(Cart)= 0.00484062 RMS(Int)= 0.00071568 Iteration 3 RMS(Cart)= 0.00001886 RMS(Int)= 0.00071566 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00071566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57657 0.00152 0.00078 0.00565 0.00695 2.58352 R2 3.45854 -0.00305 -0.00970 -0.02035 -0.02965 3.42888 R3 2.81278 0.00034 -0.00259 -0.00242 -0.00524 2.80754 R4 2.83218 0.00046 -0.00040 0.00368 0.00337 2.83554 R5 2.84526 0.00003 -0.00289 -0.00573 -0.00930 2.83596 R6 4.19306 -0.00118 -0.00056 -0.02120 -0.02322 4.16983 R7 2.79397 0.00058 0.00128 0.00248 0.00491 2.79888 R8 2.80811 -0.00033 0.00285 -0.00101 0.00214 2.81025 R9 2.80909 0.00126 -0.00068 0.00562 0.00562 2.81472 R10 4.32932 0.00003 -0.00880 -0.01038 -0.02161 4.30772 R11 2.49652 -0.00010 0.00106 -0.00063 0.00071 2.49723 R12 3.40737 0.00283 -0.00574 0.01122 0.00547 3.41284 R13 2.51290 0.00162 0.00145 0.00566 0.00717 2.52008 R14 3.42592 0.00159 0.00044 0.00678 0.00594 3.43186 R15 2.67168 0.00003 -0.00076 -0.00017 -0.00095 2.67073 R16 2.66230 -0.00010 0.00094 -0.00104 0.00033 2.66263 R17 2.62444 0.00035 0.00001 0.00099 0.00103 2.62547 R18 2.84266 0.00002 -0.00012 0.00009 -0.00003 2.84264 R19 2.05886 0.00004 0.00004 0.00016 0.00020 2.05906 R20 2.64577 -0.00039 0.00011 -0.00102 -0.00087 2.64490 R21 2.62849 0.00012 0.00016 0.00037 0.00054 2.62903 R22 2.85178 0.00012 -0.00003 0.00048 0.00045 2.85223 R23 2.05927 0.00000 -0.00010 -0.00001 -0.00011 2.05916 R24 2.64110 -0.00029 -0.00007 -0.00078 -0.00087 2.64023 R25 2.84879 -0.00032 -0.00005 -0.00105 -0.00091 2.84788 R26 2.07280 -0.00001 -0.00003 -0.00007 -0.00009 2.07271 R27 2.06863 -0.00001 0.00001 -0.00006 -0.00005 2.06858 R28 2.07117 0.00005 0.00008 0.00024 0.00032 2.07150 R29 2.90194 -0.00186 0.00335 -0.00979 -0.00592 2.89601 R30 2.90000 -0.00141 0.00299 -0.00642 -0.00329 2.89672 R31 2.06662 -0.00070 0.00077 -0.00251 -0.00175 2.06487 R32 2.08388 0.00002 -0.00104 -0.00022 -0.00126 2.08262 R33 2.89968 -0.00175 0.00345 -0.00518 -0.00202 2.89766 R34 2.07385 0.00001 0.00001 0.00005 0.00005 2.07390 R35 2.07043 0.00003 0.00000 0.00009 0.00009 2.07052 R36 2.06948 0.00001 -0.00001 0.00004 0.00003 2.06951 R37 2.06938 -0.00005 -0.00090 -0.00081 -0.00170 2.06767 R38 2.07785 -0.00015 0.00022 -0.00039 -0.00017 2.07768 R39 2.06181 -0.00035 0.00089 -0.00185 -0.00095 2.06086 R40 2.04397 0.00259 0.01041 -0.00432 0.00650 2.05047 R41 2.91640 -0.00138 0.00623 -0.00570 0.00084 2.91724 R42 3.80985 0.00273 0.10708 0.07371 0.18142 3.99127 R43 2.06527 -0.00014 -0.00026 -0.00066 -0.00092 2.06435 R44 2.06517 0.00062 -0.00038 0.00169 0.00131 2.06647 R45 2.90193 -0.00129 0.00253 -0.00667 -0.00362 2.89831 R46 2.06842 0.00008 -0.00008 0.00029 0.00021 2.06863 R47 2.06790 -0.00007 0.00014 -0.00032 -0.00018 2.06772 R48 2.04960 0.00235 -0.00725 0.01248 0.00522 2.05483 R49 2.06504 0.00014 -0.00033 0.00044 0.00012 2.06516 R50 2.90824 0.00086 -0.00025 0.00207 0.00157 2.90982 R51 2.06705 0.00025 -0.00114 0.00131 0.00017 2.06722 R52 2.06670 -0.00030 0.00010 -0.00098 -0.00088 2.06583 R53 2.91325 0.00010 -0.00050 -0.00316 -0.00352 2.90973 R54 2.07428 0.00012 0.00043 0.00066 0.00110 2.07538 R55 2.05525 0.00123 -0.00244 0.00452 0.00208 2.05734 R56 2.07898 -0.00004 -0.00035 -0.00037 -0.00072 2.07826 R57 2.06884 -0.00092 0.00114 -0.00354 -0.00239 2.06644 R58 2.82997 -0.00133 0.00271 -0.00527 -0.00072 2.82925 R59 2.63397 -0.00016 -0.00002 -0.00077 -0.00090 2.63307 R60 2.64769 -0.00060 0.00031 -0.00205 0.00001 2.64769 R61 2.05906 -0.00002 0.00008 -0.00012 -0.00004 2.05902 R62 2.63127 0.00005 0.00041 0.00046 0.00110 2.63237 R63 2.64858 -0.00043 0.00013 -0.00091 -0.00043 2.64814 R64 2.85265 0.00008 0.00017 0.00032 0.00049 2.85314 R65 2.05893 0.00004 -0.00010 0.00011 0.00001 2.05894 R66 2.62946 0.00031 0.00032 0.00115 0.00159 2.63104 R67 2.66226 -0.00062 -0.00158 -0.00275 -0.00457 2.65769 R68 2.84239 -0.00023 -0.00012 -0.00092 -0.00104 2.84135 R69 2.07171 0.00002 -0.00001 0.00004 0.00003 2.07174 R70 2.06888 -0.00002 -0.00003 -0.00010 -0.00013 2.06874 R71 2.07273 0.00006 -0.00006 0.00019 0.00013 2.07286 R72 2.07091 0.00009 0.00002 0.00040 0.00042 2.07134 R73 2.07131 -0.00002 -0.00005 -0.00008 -0.00013 2.07118 R74 2.06862 -0.00001 0.00007 -0.00005 0.00002 2.06864 R75 2.90303 -0.00060 0.00071 -0.00273 -0.00202 2.90101 R76 2.09524 -0.00057 -0.00180 -0.00309 -0.00488 2.09036 R77 2.87185 -0.00132 0.00203 -0.00233 -0.00006 2.87179 R78 2.06597 -0.00026 0.00029 -0.00055 -0.00027 2.06570 R79 2.06903 -0.00002 -0.00001 -0.00002 -0.00002 2.06901 R80 2.06774 0.00006 -0.00014 0.00013 -0.00001 2.06772 R81 4.07089 -0.00030 0.02951 0.01604 0.04426 4.11515 R82 2.31717 -0.00120 -0.00274 -0.00406 -0.00714 2.31003 R83 2.47488 -0.00143 0.00755 0.00104 0.00859 2.48346 R84 2.71901 -0.00092 0.00212 -0.00526 -0.00313 2.71588 R85 2.06342 0.00049 0.00003 0.00019 0.00022 2.06364 R86 2.05467 0.00045 -0.00029 0.00013 -0.00016 2.05451 R87 2.06174 0.00030 -0.00017 -0.00025 -0.00042 2.06133 A1 2.15868 0.00043 0.00075 0.00079 0.00121 2.15989 A2 1.90856 0.00017 0.00297 -0.00721 -0.00472 1.90384 A3 1.86121 -0.00068 0.00413 -0.00956 -0.00537 1.85584 A4 1.97870 -0.00030 -0.00843 -0.00373 -0.01255 1.96615 A5 1.93607 -0.00047 0.00056 -0.00209 -0.00064 1.93543 A6 1.77579 -0.00001 -0.00605 0.00464 -0.00175 1.77404 A7 2.00272 0.00129 0.00655 0.01758 0.02413 2.02684 A8 1.84616 0.00000 -0.00493 0.00422 -0.00151 1.84465 A9 1.92138 0.00000 0.00662 -0.01110 -0.00259 1.91879 A10 1.90988 -0.00045 -0.00003 -0.00083 -0.00127 1.90861 A11 1.92606 -0.00053 -0.00390 -0.00593 -0.00941 1.91665 A12 1.97279 0.00095 0.00207 0.00978 0.01301 1.98580 A13 1.88743 0.00002 0.00040 0.00321 0.00142 1.88885 A14 2.32736 -0.00112 -0.00106 -0.00485 -0.00661 2.32075 A15 2.13647 -0.00111 -0.02543 -0.03246 -0.06207 2.07440 A16 2.06931 -0.00014 0.00027 0.00017 0.00049 2.06980 A17 2.13751 0.00033 -0.00114 -0.00033 -0.00155 2.13596 A18 2.07614 -0.00019 0.00086 -0.00005 0.00075 2.07689 A19 2.08327 0.00019 -0.00090 0.00064 -0.00027 2.08300 A20 2.06947 -0.00003 0.00018 -0.00007 0.00011 2.06958 A21 2.13043 -0.00015 0.00072 -0.00055 0.00017 2.13060 A22 2.06886 0.00011 -0.00007 0.00072 0.00062 2.06948 A23 2.13763 -0.00015 0.00039 -0.00078 -0.00034 2.13729 A24 2.07669 0.00004 -0.00032 0.00005 -0.00029 2.07640 A25 2.04972 -0.00008 0.00052 -0.00032 0.00024 2.04996 A26 2.11340 0.00000 -0.00077 -0.00017 -0.00096 2.11244 A27 2.12001 0.00008 0.00025 0.00051 0.00073 2.12074 A28 2.08263 -0.00008 0.00048 -0.00024 0.00025 2.08289 A29 2.12885 0.00023 -0.00077 0.00108 0.00028 2.12912 A30 2.07170 -0.00015 0.00030 -0.00084 -0.00053 2.07118 A31 2.09055 0.00000 -0.00012 -0.00052 -0.00064 2.08991 A32 2.10748 0.00022 -0.00184 0.00106 -0.00092 2.10656 A33 2.08514 -0.00023 0.00196 -0.00053 0.00156 2.08669 A34 1.94074 0.00002 -0.00018 0.00012 -0.00006 1.94067 A35 1.93962 0.00000 -0.00001 0.00009 0.00009 1.93971 A36 1.93616 -0.00003 0.00008 -0.00026 -0.00018 1.93598 A37 1.89239 0.00001 0.00041 0.00051 0.00092 1.89331 A38 1.85732 -0.00002 -0.00007 -0.00044 -0.00052 1.85681 A39 1.89490 0.00001 -0.00022 -0.00003 -0.00026 1.89465 A40 1.94204 0.00038 0.00190 0.00098 0.00233 1.94437 A41 1.85024 0.00042 -0.00538 0.00736 0.00195 1.85219 A42 1.87777 -0.00018 -0.00110 0.00010 -0.00114 1.87662 A43 1.99768 -0.00040 0.00178 -0.00647 -0.00361 1.99408 A44 1.87876 -0.00023 -0.00015 -0.00145 -0.00206 1.87670 A45 1.91424 0.00002 0.00285 -0.00016 0.00273 1.91697 A46 1.90489 0.00019 -0.00726 0.01637 0.00860 1.91349 A47 1.90463 -0.00050 0.00443 -0.01096 -0.00590 1.89873 A48 1.81839 0.00067 -0.00111 0.01593 0.01443 1.83282 A49 1.87360 -0.00003 0.00413 -0.00763 -0.00338 1.87022 A50 2.06676 -0.00001 -0.00040 -0.00802 -0.00810 2.05866 A51 1.89135 -0.00037 0.00063 -0.00606 -0.00576 1.88559 A52 1.94569 0.00001 -0.00050 -0.00013 -0.00063 1.94506 A53 1.94593 -0.00004 -0.00007 -0.00036 -0.00043 1.94550 A54 1.94228 0.00001 0.00020 0.00022 0.00042 1.94270 A55 1.87102 0.00000 0.00024 0.00003 0.00027 1.87129 A56 1.87286 0.00001 -0.00004 0.00017 0.00013 1.87299 A57 1.88244 0.00001 0.00020 0.00009 0.00029 1.88273 A58 1.98165 0.00003 -0.00267 0.00476 0.00256 1.98421 A59 1.85567 -0.00002 -0.00089 -0.00337 -0.00432 1.85136 A60 1.90441 -0.00002 -0.00003 -0.00031 -0.00057 1.90384 A61 1.93195 -0.00023 0.00139 -0.00484 -0.00402 1.92793 A62 1.90311 0.00008 0.00115 0.00012 0.00155 1.90466 A63 1.88432 0.00017 0.00118 0.00364 0.00488 1.88920 A64 1.89182 -0.00023 0.00082 -0.00048 0.00057 1.89239 A65 1.87494 0.00074 0.01071 0.01438 0.02466 1.89959 A66 1.88542 0.00000 -0.00329 0.00416 0.00063 1.88605 A67 1.89152 -0.00043 -0.00592 -0.00939 -0.01475 1.87677 A68 1.95066 0.00055 -0.00334 0.00436 0.00108 1.95174 A69 1.96669 -0.00060 0.00178 -0.01209 -0.01079 1.95590 A70 2.36088 -0.00281 -0.01025 -0.02255 -0.03477 2.32611 A71 1.94955 -0.00023 0.00071 -0.00348 -0.00282 1.94673 A72 1.93180 -0.00028 0.00008 -0.00153 -0.00141 1.93039 A73 1.83273 0.00055 -0.00128 0.00103 -0.00026 1.83247 A74 1.86741 0.00028 -0.00010 0.00427 0.00417 1.87158 A75 1.95268 -0.00065 0.00215 -0.00554 -0.00313 1.94955 A76 1.93102 0.00032 -0.00156 0.00513 0.00331 1.93433 A77 1.82634 -0.00012 0.00075 -0.00690 -0.00662 1.81972 A78 1.90979 -0.00003 -0.00135 -0.00047 -0.00165 1.90814 A79 1.95590 0.00000 0.00054 0.00172 0.00236 1.95826 A80 1.92584 -0.00012 -0.00287 0.00571 0.00296 1.92880 A81 1.97488 0.00024 0.00181 -0.00221 -0.00027 1.97461 A82 1.87119 0.00002 0.00092 0.00220 0.00304 1.87423 A83 1.93719 -0.00016 0.00360 -0.00693 -0.00293 1.93426 A84 1.93979 0.00007 -0.00262 -0.00258 -0.00512 1.93467 A85 1.81591 -0.00039 0.00043 0.00916 0.00873 1.82463 A86 1.88922 -0.00028 0.00277 -0.00342 -0.00081 1.88841 A87 1.91410 0.00059 -0.00481 0.00354 -0.00124 1.91286 A88 1.96766 0.00019 0.00052 0.00046 0.00148 1.96914 A89 1.95115 -0.00038 -0.00089 -0.00633 -0.00718 1.94397 A90 1.94121 -0.00015 0.00521 -0.00022 0.00529 1.94650 A91 1.84200 0.00038 -0.00159 0.00524 0.00305 1.84504 A92 1.85731 0.00029 -0.00185 0.00345 0.00151 1.85882 A93 1.95095 0.00034 -0.00272 0.00521 0.00252 1.95347 A94 1.92283 -0.00050 0.00208 -0.00762 -0.00522 1.91761 A95 1.85599 -0.00042 0.00168 0.00272 0.00419 1.86018 A96 1.90524 0.00009 -0.00159 -0.00710 -0.00878 1.89647 A97 1.89944 0.00003 0.00007 0.00323 0.00343 1.90287 A98 1.92459 -0.00015 -0.00332 -0.00228 -0.00527 1.91932 A99 1.99977 0.00039 0.00455 0.00131 0.00560 2.00537 A100 1.87736 0.00006 -0.00153 0.00164 0.00010 1.87747 A101 1.89026 0.00002 -0.00168 0.00409 0.00328 1.89354 A102 1.86863 0.00073 -0.00162 0.00438 0.00347 1.87210 A103 1.99082 0.00013 -0.00009 0.00530 0.00243 1.99325 A104 1.88079 -0.00009 0.00085 -0.00254 -0.00205 1.87874 A105 1.94258 -0.00028 0.00094 -0.00323 -0.00098 1.94160 A106 1.88643 -0.00049 0.00160 -0.00821 -0.00633 1.88010 A107 2.15115 0.00004 0.00085 0.00306 0.00473 2.15588 A108 2.02498 -0.00038 0.00047 -0.00469 -0.00459 2.02039 A109 2.10430 0.00036 -0.00151 0.00212 0.00018 2.10448 A110 2.08039 0.00012 0.00036 0.00113 0.00157 2.08195 A111 2.11029 -0.00015 -0.00045 -0.00168 -0.00228 2.10801 A112 2.09247 0.00003 0.00010 0.00051 0.00068 2.09315 A113 2.05522 -0.00011 0.00078 0.00010 0.00121 2.05643 A114 2.12279 0.00008 -0.00022 0.00017 -0.00021 2.12258 A115 2.10517 0.00003 -0.00056 -0.00028 -0.00100 2.10418 A116 2.07222 0.00001 -0.00025 -0.00033 -0.00068 2.07154 A117 2.14333 -0.00007 0.00000 0.00008 0.00024 2.14357 A118 2.06760 0.00006 0.00026 0.00029 0.00047 2.06807 A119 2.06663 0.00018 -0.00158 -0.00004 -0.00205 2.06458 A120 2.13621 0.00011 0.00061 0.00100 0.00181 2.13802 A121 2.08023 -0.00029 0.00095 -0.00102 0.00013 2.08036 A122 2.08645 0.00033 -0.00621 -0.00227 -0.01079 2.07566 A123 2.11050 -0.00013 0.00359 0.00250 0.00790 2.11839 A124 2.08624 -0.00020 0.00266 -0.00023 0.00288 2.08912 A125 1.94556 0.00002 -0.00009 0.00021 0.00013 1.94569 A126 1.94238 0.00009 0.00005 0.00047 0.00052 1.94290 A127 1.94508 0.00006 -0.00005 0.00068 0.00063 1.94571 A128 1.88152 -0.00011 0.00041 -0.00126 -0.00085 1.88068 A129 1.86825 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0.00026 0.00995 0.03753 0.04721 0.15154 D204 -1.95908 0.00048 0.01264 0.04563 0.05803 -1.90105 D205 2.20330 0.00024 0.01390 0.04429 0.05795 2.26125 D206 -2.02043 0.00028 0.01366 0.03890 0.05257 -1.96787 D207 2.19934 0.00050 0.01635 0.04700 0.06339 2.26274 D208 0.07854 0.00026 0.01761 0.04566 0.06331 0.14185 D209 2.20152 0.00003 0.01633 0.03627 0.05250 2.25402 D210 0.13812 0.00025 0.01901 0.04436 0.06332 0.20144 D211 -1.98269 0.00001 0.02028 0.04303 0.06324 -1.91945 D212 2.09268 -0.00050 -0.00340 -0.00178 -0.00515 2.08753 D213 -1.12830 -0.00034 -0.00620 0.00527 -0.00048 -1.12879 D214 -0.05249 -0.00042 -0.00183 -0.00868 -0.01058 -0.06307 D215 3.00971 -0.00025 -0.00463 -0.00163 -0.00592 3.00379 D216 -2.11458 0.00015 -0.00438 0.00135 -0.00365 -2.11823 D217 0.94762 0.00032 -0.00718 0.00840 0.00101 0.94863 D218 -0.08395 0.00034 -0.00566 0.01787 0.01264 -0.07130 D219 3.04857 0.00032 -0.00447 0.01333 0.00947 3.05804 D220 3.14051 0.00020 -0.00283 0.01081 0.00796 -3.13472 D221 -0.01016 0.00018 -0.00163 0.00626 0.00478 -0.00538 D222 0.10323 -0.00060 0.00327 -0.01040 -0.00783 0.09541 D223 -3.03897 -0.00042 0.00916 -0.02058 -0.01218 -3.05115 D224 -3.11546 -0.00045 0.00066 -0.00349 -0.00308 -3.11854 D225 0.02553 -0.00028 0.00654 -0.01368 -0.00743 0.01809 D226 -0.01221 0.00005 -0.00300 0.00506 0.00212 -0.01009 D227 3.12964 0.00004 -0.00252 0.00447 0.00193 3.13157 D228 3.12024 0.00003 -0.00180 0.00048 -0.00107 3.11917 D229 -0.02109 0.00002 -0.00132 -0.00010 -0.00126 -0.02235 D230 -3.13072 -0.00006 0.00359 -0.00482 -0.00131 -3.13202 D231 0.01995 -0.00019 0.00286 -0.00927 -0.00652 0.01343 D232 0.01061 -0.00005 0.00312 -0.00424 -0.00112 0.00950 D233 -3.12190 -0.00019 0.00238 -0.00869 -0.00633 -3.12823 D234 2.19952 -0.00002 0.00002 0.00576 0.00583 2.20535 D235 0.09829 0.00005 -0.00047 0.00690 0.00647 0.10476 D236 -1.99747 0.00007 -0.00014 0.00734 0.00725 -1.99022 D237 -0.94180 -0.00003 0.00052 0.00516 0.00563 -0.93617 D238 -3.04303 0.00004 0.00002 0.00630 0.00627 -3.03676 D239 1.14440 0.00006 0.00036 0.00674 0.00705 1.15145 D240 -0.00489 0.00010 0.00195 0.00198 0.00387 -0.00102 D241 3.12019 0.00008 -0.00001 -0.00257 -0.00252 3.11766 D242 -3.13743 -0.00004 0.00122 -0.00246 -0.00133 -3.13876 D243 -0.01236 -0.00005 -0.00074 -0.00701 -0.00772 -0.02008 D244 3.12305 0.00031 -0.00073 -0.00079 -0.00129 3.12176 D245 -0.01793 0.00014 -0.00660 0.00954 0.00318 -0.01475 D246 -0.00257 0.00033 0.00117 0.00359 0.00487 0.00230 D247 3.13964 0.00015 -0.00471 0.01392 0.00934 -3.13421 D248 -2.09483 -0.00001 0.00252 0.00366 0.00613 -2.08870 D249 2.12590 0.00001 0.00219 0.00378 0.00592 2.13183 D250 0.01486 0.00004 0.00256 0.00460 0.00711 0.02197 D251 1.03012 -0.00002 0.00052 -0.00091 -0.00034 1.02978 D252 -1.03233 -0.00001 0.00019 -0.00079 -0.00055 -1.03287 D253 3.13982 0.00003 0.00057 0.00003 0.00064 3.14046 D254 -1.02203 -0.00033 0.00701 -0.00689 -0.00003 -1.02206 D255 1.03817 -0.00027 0.00736 -0.00533 0.00189 1.04006 D256 -3.11665 -0.00033 0.00722 -0.00656 0.00051 -3.11614 D257 1.15377 -0.00030 0.00527 -0.01011 -0.00487 1.14890 D258 -3.06921 -0.00024 0.00563 -0.00855 -0.00296 -3.07216 D259 -0.94085 -0.00030 0.00548 -0.00978 -0.00434 -0.94518 D260 -3.12311 0.00055 0.00365 0.00322 0.00705 -3.11606 D261 -1.06290 0.00061 0.00400 0.00478 0.00896 -1.05394 D262 1.06546 0.00055 0.00386 0.00355 0.00759 1.07305 D263 -0.02785 -0.00009 -0.00453 -0.00223 -0.00671 -0.03456 D264 3.13190 -0.00045 0.00026 -0.03689 -0.03569 3.09621 D265 2.12916 -0.00031 -0.00330 -0.01385 -0.01754 2.11162 D266 -0.99428 -0.00067 0.00148 -0.04852 -0.04651 -1.04079 D267 -2.12397 0.00035 -0.00493 -0.00115 -0.00652 -2.13049 D268 1.03578 -0.00002 -0.00015 -0.03582 -0.03550 1.00028 D269 3.00287 -0.00002 0.00625 0.01920 0.02652 3.02939 D270 0.06430 0.00037 0.00484 0.02838 0.03173 0.09603 D271 -0.30785 0.00001 0.01211 0.02540 0.03851 -0.26934 D272 3.03676 0.00041 0.01071 0.03459 0.04372 3.08049 D273 -1.64821 -0.00027 0.00695 0.01295 0.02172 -1.62649 D274 1.69640 0.00013 0.00554 0.02213 0.02693 1.72334 D275 1.19576 0.00017 0.01070 0.02758 0.03913 1.23490 D276 -1.74281 0.00057 0.00929 0.03677 0.04435 -1.69846 D277 -2.66959 0.00033 0.02525 0.01365 0.04149 -2.62811 D278 -0.03409 -0.00019 -0.00103 -0.02037 -0.01999 -0.05407 D279 0.45295 0.00073 0.02018 0.05000 0.07197 0.52492 D280 3.08846 0.00020 -0.00610 0.01598 0.01050 3.09896 D281 3.10374 0.00042 0.00269 0.03473 0.03685 3.14059 D282 -0.01885 0.00002 0.00770 -0.00167 0.00660 -0.01225 D283 1.20612 -0.00036 -0.04557 -0.06988 -0.11546 1.09066 D284 -2.99870 -0.00044 -0.04511 -0.06944 -0.11456 -3.11326 D285 -0.90515 -0.00088 -0.04375 -0.07368 -0.11742 -1.02257 Item Value Threshold Converged? Maximum Force 0.003049 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.512281 0.001800 NO RMS Displacement 0.097448 0.001200 NO Predicted change in Energy=-1.864663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 23:26:56 2015, MaxMem= 5426380800 cpu: 6.0 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.32D-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 8 0 -1.330577 -0.030698 1.589957 2 7 0 1.166193 0.834523 -1.383057 3 7 0 -1.614678 1.215269 -1.120980 4 8 0 1.342331 -0.594725 0.960762 5 8 0 -0.696720 -1.446851 -0.627156 6 6 0 2.443953 -1.122925 0.457041 7 6 0 3.370335 -1.724041 1.339010 8 6 0 4.546721 -2.259569 0.829510 9 1 0 5.252052 -2.719858 1.520805 10 6 0 4.860667 -2.221477 -0.533917 11 6 0 3.946623 -1.609553 -1.385724 12 1 0 4.168624 -1.546445 -2.450663 13 6 0 2.745203 -1.070836 -0.918397 14 6 0 3.044432 -1.764241 2.806990 15 1 0 2.910898 -0.753441 3.211330 16 1 0 3.837187 -2.262730 3.373819 17 6 0 0.416420 1.485511 -2.488191 18 6 0 -0.860492 2.160629 -1.976060 19 1 0 2.102012 -2.295285 2.984374 20 6 0 6.137417 -2.834337 -1.055836 21 1 0 6.045957 -3.922847 -1.161660 22 1 0 6.978995 -2.643720 -0.380629 23 1 0 6.398573 -2.431961 -2.040326 24 6 0 1.788104 -0.432659 -1.891967 25 1 0 0.957858 -1.110450 -2.112167 26 1 0 2.317996 -0.220806 -2.831727 27 6 0 2.219993 1.813176 -0.954193 28 1 0 3.162754 1.276864 -0.840649 29 1 0 1.952077 2.212738 0.018399 30 6 0 2.313634 2.917334 -2.028992 31 1 0 3.342348 3.061857 -2.366944 32 1 0 1.966570 3.874094 -1.629033 33 6 0 1.404194 2.440326 -3.168150 34 1 0 1.983331 1.889954 -3.916479 35 1 0 0.897025 3.260328 -3.685475 36 1 0 0.116354 0.702122 -3.188349 37 1 0 -1.473441 2.408148 -2.857874 38 6 0 -0.712177 3.430427 -1.129386 39 1 0 0.178968 3.379116 -0.508423 40 1 0 -0.634164 4.315366 -1.765848 41 6 0 -1.965079 3.446963 -0.234416 42 1 0 -1.711251 3.684950 0.802700 43 1 0 -2.681188 4.205725 -0.560802 44 6 0 -2.590321 2.046062 -0.366372 45 1 0 -3.522769 2.104368 -0.943678 46 1 0 -2.818713 1.555226 0.578178 47 6 0 -2.340670 0.230376 -1.970382 48 1 0 -3.117969 0.764056 -2.536498 49 1 0 -1.621513 -0.169295 -2.690694 50 6 0 -2.917797 -0.925299 -1.213496 51 6 0 -4.279217 -1.219952 -1.179337 52 1 0 -4.982408 -0.548437 -1.671059 53 6 0 -4.744701 -2.365917 -0.538624 54 6 0 -3.799446 -3.212674 0.055716 55 1 0 -4.147261 -4.117651 0.552861 56 6 0 -2.433120 -2.945388 0.042602 57 6 0 -1.989106 -1.774337 -0.597263 58 6 0 -6.216601 -2.696850 -0.479148 59 1 0 -6.416347 -3.707381 -0.854431 60 1 0 -6.806717 -1.995664 -1.077927 61 1 0 -6.596740 -2.653899 0.548888 62 6 0 -1.427825 -3.843506 0.708571 63 1 0 -0.877873 -3.300997 1.486182 64 1 0 -0.681140 -4.201056 -0.009678 65 1 0 -1.912611 -4.712611 1.164592 66 6 0 -1.319552 0.818956 2.660954 67 6 0 -0.950605 0.110161 3.971745 68 1 0 -1.675238 -0.690119 4.143128 69 1 0 0.044419 -0.338686 3.886835 70 1 0 -0.971016 0.797329 4.823003 71 13 0 -0.158078 0.072598 0.209040 72 1 0 -2.294709 1.321891 2.801449 73 6 0 -0.314707 1.919417 2.363090 74 8 0 0.321850 1.882922 1.320131 75 8 0 -0.184040 2.880798 3.249530 76 6 0 0.773835 3.907478 2.943099 77 1 0 0.477936 4.433131 2.032787 78 1 0 0.757973 4.583085 3.794750 79 1 0 1.764129 3.469604 2.811023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1250046 0.0901287 0.0787893 Leave Link 202 at Fri May 15 23:26:57 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5149.7024548579 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0912933142 Hartrees. Nuclear repulsion after empirical dispersion term = 5149.6111615436 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4582 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 336 GePol: Fraction of low-weight points (<1% of avg) = 7.33% GePol: Cavity surface area = 587.823 Ang**2 GePol: Cavity volume = 724.640 Ang**3 Leave Link 301 at Fri May 15 23:26:57 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 688 689 691 691 691 NAtAll= 79 79. Leave Link 302 at Fri May 15 23:26:59 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 23:26:59 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00477000013 Leave Link 401 at Fri May 15 23:27:12 2015, MaxMem= 5426380800 cpu: 154.0 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.75934010067 DIIS: error= 3.68D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.75934010067 IErMin= 1 ErrMin= 3.68D-03 ErrMax= 3.68D-03 EMaxC= 1.00D-01 BMatC= 5.15D-02 BMatP= 5.15D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.68D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.313 Goal= None Shift= 0.000 GapD= 0.313 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.15D-04 MaxDP=8.20D-02 OVMax= 2.95D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.05D-04 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.83912870616 Delta-E= -0.079788605493 Rises=F Damp=F DIIS: error= 1.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.83912870616 IErMin= 2 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 5.15D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: -0.166D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.164D+00 0.116D+01 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=1.56D-02 DE=-7.98D-02 OVMax= 1.02D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84359047224 Delta-E= -0.004461766078 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84359047224 IErMin= 3 ErrMin= 4.39D-04 ErrMax= 4.39D-04 EMaxC= 1.00D-01 BMatC= 3.07D-04 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: -0.637D-01 0.349D+00 0.715D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.634D-01 0.348D+00 0.716D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=4.76D-03 DE=-4.46D-03 OVMax= 3.44D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.16D-05 CP: 1.00D+00 1.18D+00 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84383127649 Delta-E= -0.000240804254 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84383127649 IErMin= 4 ErrMin= 2.76D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 9.22D-05 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: 0.751D-02-0.965D-01 0.336D+00 0.753D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.749D-02-0.962D-01 0.335D+00 0.753D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.29D-03 DE=-2.41D-04 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 1.18D+00 1.19D+00 9.47D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84391656906 Delta-E= -0.000085292564 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84391656906 IErMin= 5 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-02-0.452D-01 0.474D-01 0.205D+00 0.787D+00 Coeff: 0.526D-02-0.452D-01 0.474D-01 0.205D+00 0.787D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=4.34D-04 DE=-8.53D-05 OVMax= 4.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.59D-06 CP: 1.00D+00 1.18D+00 1.21D+00 9.82D-01 9.69D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84392055511 Delta-E= -0.000003986055 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84392055511 IErMin= 6 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 5.83D-07 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.898D-03-0.324D-02-0.309D-01-0.305D-01 0.299D+00 0.765D+00 Coeff: 0.898D-03-0.324D-02-0.309D-01-0.305D-01 0.299D+00 0.765D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.08D-04 DE=-3.99D-06 OVMax= 2.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.18D+00 1.22D+00 9.98D-01 1.06D+00 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84392131145 Delta-E= -0.000000756339 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84392131145 IErMin= 7 ErrMin= 1.18D-05 ErrMax= 1.18D-05 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 5.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.387D-02-0.182D-01-0.367D-01 0.336D-01 0.322D+00 Coeff-Com: 0.695D+00 Coeff: -0.208D-03 0.387D-02-0.182D-01-0.367D-01 0.336D-01 0.322D+00 Coeff: 0.695D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=8.88D-07 MaxDP=6.29D-05 DE=-7.56D-07 OVMax= 9.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.16D-07 CP: 1.00D+00 1.18D+00 1.22D+00 1.00D+00 1.08D+00 CP: 1.13D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84392140220 Delta-E= -0.000000090743 Rises=F Damp=F DIIS: error= 4.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84392140220 IErMin= 8 ErrMin= 4.53D-06 ErrMax= 4.53D-06 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.248D-02-0.381D-02-0.130D-01-0.315D-01 0.309D-01 Coeff-Com: 0.316D+00 0.699D+00 Coeff: -0.252D-03 0.248D-02-0.381D-02-0.130D-01-0.315D-01 0.309D-01 Coeff: 0.316D+00 0.699D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=1.45D-05 DE=-9.07D-08 OVMax= 4.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 1.18D+00 1.22D+00 1.00D+00 1.09D+00 CP: 1.17D+00 1.08D+00 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84392141793 Delta-E= -0.000000015733 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84392141793 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 1.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-04 0.358D-03 0.675D-03-0.220D-03-0.126D-01-0.228D-01 Coeff-Com: 0.245D-01 0.214D+00 0.797D+00 Coeff: -0.553D-04 0.358D-03 0.675D-03-0.220D-03-0.126D-01-0.228D-01 Coeff: 0.245D-01 0.214D+00 0.797D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=7.65D-06 DE=-1.57D-08 OVMax= 1.69D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 1.18D+00 1.22D+00 1.00D+00 1.09D+00 CP: 1.17D+00 1.10D+00 1.18D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84392141936 Delta-E= -0.000000001432 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84392141936 IErMin=10 ErrMin= 5.21D-07 ErrMax= 5.21D-07 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04-0.286D-03 0.104D-02 0.231D-02-0.449D-03-0.173D-01 Coeff-Com: -0.475D-01-0.256D-01 0.411D+00 0.677D+00 Coeff: 0.193D-04-0.286D-03 0.104D-02 0.231D-02-0.449D-03-0.173D-01 Coeff: -0.475D-01-0.256D-01 0.411D+00 0.677D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=6.80D-08 MaxDP=1.07D-05 DE=-1.43D-09 OVMax= 7.57D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.18D+00 1.22D+00 1.00D+00 1.09D+00 CP: 1.18D+00 1.12D+00 1.24D+00 1.28D+00 9.29D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84392141972 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.84392141972 IErMin=11 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 3.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04-0.107D-03 0.200D-03 0.608D-03 0.110D-02-0.218D-02 Coeff-Com: -0.138D-01-0.277D-01 0.279D-01 0.165D+00 0.849D+00 Coeff: 0.101D-04-0.107D-03 0.200D-03 0.608D-03 0.110D-02-0.218D-02 Coeff: -0.138D-01-0.277D-01 0.279D-01 0.165D+00 0.849D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=3.18D-06 DE=-3.60D-10 OVMax= 2.48D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 9.72D-09 CP: 1.00D+00 1.18D+00 1.22D+00 1.00D+00 1.09D+00 CP: 1.18D+00 1.12D+00 1.26D+00 1.31D+00 9.86D-01 CP: 1.23D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84392141980 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1895.84392141980 IErMin=12 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.264D-06 0.960D-05-0.940D-04-0.162D-03 0.399D-03 0.198D-02 Coeff-Com: 0.295D-02-0.471D-02-0.538D-01-0.554D-01 0.265D+00 0.844D+00 Coeff: 0.264D-06 0.960D-05-0.940D-04-0.162D-03 0.399D-03 0.198D-02 Coeff: 0.295D-02-0.471D-02-0.538D-01-0.554D-01 0.265D+00 0.844D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.70D-07 DE=-7.55D-11 OVMax= 1.51D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.44D-09 CP: 1.00D+00 1.18D+00 1.22D+00 1.00D+00 1.09D+00 CP: 1.18D+00 1.12D+00 1.27D+00 1.32D+00 1.03D+00 CP: 1.40D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84392141977 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 2.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1895.84392141980 IErMin=13 ErrMin= 2.94D-08 ErrMax= 2.94D-08 EMaxC= 1.00D-01 BMatC= 5.43D-13 BMatP= 2.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-05 0.206D-04-0.676D-04-0.160D-03-0.681D-05 0.114D-02 Coeff-Com: 0.315D-02 0.231D-02-0.251D-01-0.474D-01-0.247D-01 0.325D+00 Coeff-Com: 0.766D+00 Coeff: -0.146D-05 0.206D-04-0.676D-04-0.160D-03-0.681D-05 0.114D-02 Coeff: 0.315D-02 0.231D-02-0.251D-01-0.474D-01-0.247D-01 0.325D+00 Coeff: 0.766D+00 Gap= 0.304 Goal= None Shift= 0.000 RMSDP=4.14D-09 MaxDP=6.51D-07 DE= 2.73D-11 OVMax= 5.44D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84392142 A.U. after 13 cycles Convg = 0.4136D-08 -V/T = 2.0049 KE= 1.886558809926D+03 PE=-1.473385890246D+04 EE= 5.801845009575D+03 Leave Link 502 at Fri May 15 23:40:40 2015, MaxMem= 5426380800 cpu: 9643.0 (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 = 218 Leave Link 701 at Fri May 15 23:41:11 2015, MaxMem= 5426380800 cpu: 373.4 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 23:41:11 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 Fri May 15 23:47:20 2015, MaxMem= 5426380800 cpu: 4423.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 9.51680595D-02 4.45728182D+00-9.92522424D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002086302 0.003060559 -0.001183017 2 7 -0.002510362 -0.002807665 0.004318193 3 7 -0.001201055 0.001434246 0.003234777 4 8 0.002810037 -0.000547581 0.002271290 5 8 -0.000372430 -0.000236788 -0.001890642 6 6 -0.000851294 0.000665494 -0.000475612 7 6 0.000026311 -0.000272857 -0.000308684 8 6 0.000120611 -0.000111520 0.000110740 9 1 -0.000068453 -0.000045831 -0.000013632 10 6 0.000012615 -0.000123811 0.000030795 11 6 -0.000159528 -0.000182732 -0.000057512 12 1 0.000030601 0.000133135 0.000002393 13 6 0.000127937 0.000581777 0.000705438 14 6 0.000022236 -0.000043716 -0.000073726 15 1 0.000030249 -0.000016636 0.000045662 16 1 -0.000019069 0.000005114 0.000021640 17 6 -0.001222170 0.000419719 -0.001855248 18 6 0.000889424 -0.000127275 -0.000330615 19 1 -0.000075695 0.000013452 0.000075788 20 6 0.000014833 -0.000017956 -0.000251074 21 1 0.000045699 0.000010082 0.000029378 22 1 -0.000031688 -0.000012698 0.000041979 23 1 -0.000020192 0.000059997 0.000085034 24 6 0.001393160 0.000217901 -0.001109876 25 1 0.000170909 0.000133496 -0.000374363 26 1 0.000056542 0.000001251 0.000379422 27 6 0.002063616 0.000962233 -0.002352764 28 1 0.000064542 -0.000365545 0.000129238 29 1 0.001248385 0.000740173 0.001031824 30 6 0.000245906 -0.000840229 0.000213946 31 1 0.000210909 -0.000048337 -0.000096046 32 1 0.000760273 0.000035504 -0.000326266 33 6 -0.000261999 -0.000097146 0.000493332 34 1 -0.000045804 0.000350242 -0.000031595 35 1 -0.000033419 -0.000168492 -0.000045297 36 1 -0.000398560 -0.000430263 0.000123362 37 1 -0.000132764 -0.000243240 -0.000563562 38 6 -0.001653178 -0.002028001 0.000813901 39 1 0.000462824 0.000058628 0.001227096 40 1 0.000333262 -0.000063081 0.000299970 41 6 -0.001407958 0.000463883 0.001030340 42 1 0.000266941 -0.000183877 -0.000415894 43 1 0.000138202 -0.000075150 -0.000225157 44 6 0.000230897 0.000605376 -0.002020781 45 1 0.000212949 0.000089761 0.000367563 46 1 -0.000020018 -0.000062452 0.000616884 47 6 0.000185588 -0.000767279 -0.000362893 48 1 0.000024124 0.000050783 0.000158377 49 1 0.000365206 0.000453924 -0.000156295 50 6 -0.000033127 -0.000793487 -0.001095094 51 6 0.000296494 0.000437777 0.000018184 52 1 -0.000070421 -0.000053552 0.000082027 53 6 0.000249045 -0.000382566 0.000290288 54 6 -0.000225175 0.000133165 -0.000419985 55 1 0.000012458 -0.000008352 0.000156011 56 6 -0.000072070 0.000337199 0.000613534 57 6 -0.001194176 0.000168665 0.000031259 58 6 -0.000006911 -0.000016201 0.000097638 59 1 0.000020838 0.000063875 -0.000068714 60 1 -0.000001021 -0.000003685 -0.000169579 61 1 0.000027286 0.000000100 0.000015594 62 6 0.000188763 -0.000310268 -0.000230905 63 1 -0.000170669 0.000172836 0.000068839 64 1 0.000051378 0.000008413 -0.000021167 65 1 -0.000019699 0.000059339 0.000026530 66 6 0.002969772 -0.001876457 0.001504411 67 6 0.000017662 -0.000518670 0.000198987 68 1 -0.000142385 0.000168857 -0.000097674 69 1 -0.000127757 0.000131190 -0.000194386 70 1 0.000076540 0.000138198 0.000282751 71 13 0.002142810 0.000489305 -0.000688584 72 1 -0.000209487 -0.000075364 -0.000068006 73 6 -0.003630078 -0.001078211 0.004195255 74 8 -0.001734621 0.003161116 -0.004334145 75 8 0.001731536 -0.001389797 -0.004445882 76 6 -0.000480617 0.000707078 0.000442098 77 1 -0.000195993 0.000172441 -0.000379025 78 1 0.000026743 0.000030500 0.000641477 79 1 0.000510029 -0.000500019 0.000210450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445882 RMS 0.001013346 Leave Link 716 at Fri May 15 23:47:20 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003205726 RMS 0.000474904 Search for a local minimum. Step number 8 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47490D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.92D-03 DEPred=-1.86D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 7.04D-01 DXNew= 3.5718D+00 2.1119D+00 Trust test= 1.03D+00 RLast= 7.04D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00273 0.00360 0.00398 0.00528 0.00641 Eigenvalues --- 0.00644 0.00711 0.00712 0.00872 0.00974 Eigenvalues --- 0.01026 0.01080 0.01237 0.01444 0.01458 Eigenvalues --- 0.01514 0.01522 0.01566 0.01570 0.01584 Eigenvalues --- 0.01753 0.01847 0.01951 0.02008 0.02070 Eigenvalues --- 0.02080 0.02104 0.02134 0.02139 0.02156 Eigenvalues --- 0.02163 0.02171 0.02179 0.02181 0.02190 Eigenvalues --- 0.02298 0.02334 0.02493 0.02677 0.02914 Eigenvalues --- 0.03232 0.03400 0.03712 0.03920 0.04085 Eigenvalues --- 0.04174 0.04251 0.04269 0.04415 0.04662 Eigenvalues --- 0.04750 0.04968 0.05002 0.05009 0.05156 Eigenvalues --- 0.05234 0.05269 0.05334 0.05533 0.05534 Eigenvalues --- 0.05624 0.05660 0.05760 0.05786 0.05853 Eigenvalues --- 0.05894 0.05925 0.06166 0.06234 0.06869 Eigenvalues --- 0.06948 0.07021 0.07033 0.07070 0.07070 Eigenvalues --- 0.07073 0.07089 0.07101 0.07122 0.07124 Eigenvalues --- 0.07211 0.07252 0.07273 0.07421 0.07560 Eigenvalues --- 0.07687 0.07855 0.07961 0.08529 0.08860 Eigenvalues --- 0.09174 0.09431 0.09519 0.09662 0.10161 Eigenvalues --- 0.10329 0.10504 0.10721 0.10842 0.11398 Eigenvalues --- 0.11874 0.12118 0.13254 0.14448 0.15165 Eigenvalues --- 0.15729 0.15931 0.15998 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 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16011 0.16029 0.16097 0.16724 0.16820 Eigenvalues --- 0.18054 0.19346 0.19761 0.20201 0.21036 Eigenvalues --- 0.23416 0.23472 0.23477 0.23553 0.23627 Eigenvalues --- 0.24185 0.24865 0.24949 0.24993 0.24994 Eigenvalues --- 0.25000 0.25000 0.25001 0.25316 0.25528 Eigenvalues --- 0.25800 0.25828 0.26638 0.27311 0.27509 Eigenvalues --- 0.27528 0.28505 0.28925 0.29014 0.29499 Eigenvalues --- 0.29638 0.30310 0.30491 0.30772 0.31046 Eigenvalues --- 0.31099 0.31407 0.31426 0.31945 0.31954 Eigenvalues --- 0.32208 0.32555 0.33364 0.33668 0.33913 Eigenvalues --- 0.33932 0.33945 0.33962 0.33980 0.34017 Eigenvalues --- 0.34052 0.34054 0.34058 0.34110 0.34118 Eigenvalues --- 0.34140 0.34149 0.34181 0.34217 0.34249 Eigenvalues --- 0.34288 0.34307 0.34313 0.34320 0.34337 Eigenvalues --- 0.34346 0.34411 0.34445 0.34516 0.34542 Eigenvalues --- 0.34546 0.34746 0.34806 0.34865 0.34889 Eigenvalues --- 0.34903 0.34916 0.35123 0.37195 0.37231 Eigenvalues --- 0.37242 0.37267 0.38896 0.39141 0.39941 Eigenvalues --- 0.41472 0.41511 0.41980 0.42283 0.43956 Eigenvalues --- 0.44121 0.45146 0.45403 0.46523 0.46578 Eigenvalues --- 0.46846 0.47119 0.54170 0.55500 0.58378 Eigenvalues --- 0.86636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.47977733D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87190 0.32687 -0.19877 Iteration 1 RMS(Cart)= 0.03124600 RMS(Int)= 0.00055266 Iteration 2 RMS(Cart)= 0.00080399 RMS(Int)= 0.00034708 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00034708 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58352 0.00026 -0.00050 0.00196 0.00169 2.58521 R2 3.42888 0.00023 -0.00106 -0.00781 -0.00869 3.42019 R3 2.80754 0.00123 -0.00063 0.00228 0.00132 2.80886 R4 2.83554 0.00030 -0.00063 0.00159 0.00102 2.83656 R5 2.83596 0.00129 -0.00025 0.00017 -0.00074 2.83523 R6 4.16983 -0.00158 0.00269 -0.02140 -0.01950 4.15033 R7 2.79888 -0.00079 0.00001 -0.00056 0.00023 2.79910 R8 2.81025 -0.00011 0.00115 -0.00122 -0.00001 2.81025 R9 2.81472 0.00073 -0.00106 0.00452 0.00381 2.81853 R10 4.30772 -0.00023 -0.00164 -0.00349 -0.00590 4.30182 R11 2.49723 -0.00039 0.00044 -0.00056 -0.00006 2.49717 R12 3.41284 0.00264 -0.00357 0.01250 0.00890 3.42174 R13 2.52008 0.00085 -0.00019 0.00352 0.00326 2.52334 R14 3.43186 0.00165 -0.00054 0.00866 0.00753 3.43939 R15 2.67073 0.00022 -0.00026 0.00043 0.00016 2.67090 R16 2.66263 -0.00026 0.00043 0.00008 0.00065 2.66328 R17 2.62547 0.00006 -0.00013 0.00048 0.00036 2.62583 R18 2.84264 0.00009 -0.00006 0.00031 0.00026 2.84289 R19 2.05906 -0.00003 -0.00001 -0.00001 -0.00002 2.05904 R20 2.64490 0.00000 0.00017 -0.00053 -0.00034 2.64456 R21 2.62903 0.00002 0.00001 0.00011 0.00013 2.62917 R22 2.85223 0.00003 -0.00007 0.00028 0.00021 2.85244 R23 2.05916 0.00003 -0.00003 0.00011 0.00008 2.05924 R24 2.64023 -0.00001 0.00008 -0.00029 -0.00022 2.64000 R25 2.84788 -0.00024 0.00009 -0.00004 0.00014 2.84802 R26 2.07271 0.00001 0.00000 0.00001 0.00001 2.07272 R27 2.06858 -0.00001 0.00001 -0.00006 -0.00005 2.06853 R28 2.07150 0.00006 0.00000 0.00028 0.00027 2.07177 R29 2.89601 0.00073 0.00244 0.00014 0.00276 2.89877 R30 2.89672 0.00043 0.00192 -0.00110 0.00105 2.89777 R31 2.06487 0.00028 0.00061 -0.00030 0.00031 2.06518 R32 2.08262 0.00040 -0.00036 0.00116 0.00080 2.08342 R33 2.89766 0.00092 0.00199 -0.00010 0.00187 2.89953 R34 2.07390 -0.00002 0.00000 -0.00004 -0.00004 2.07386 R35 2.07052 0.00000 -0.00001 0.00004 0.00002 2.07054 R36 2.06951 -0.00004 -0.00001 -0.00009 -0.00010 2.06942 R37 2.06767 -0.00009 -0.00023 -0.00060 -0.00083 2.06684 R38 2.07768 -0.00028 0.00013 -0.00085 -0.00072 2.07696 R39 2.06086 0.00024 0.00057 -0.00014 0.00043 2.06129 R40 2.05047 0.00082 0.00438 -0.00405 0.00057 2.05104 R41 2.91724 -0.00085 0.00301 -0.00381 -0.00078 2.91646 R42 3.99127 0.00100 0.03036 0.04413 0.07489 4.06616 R43 2.06435 0.00022 -0.00001 0.00038 0.00036 2.06471 R44 2.06647 -0.00038 -0.00036 -0.00037 -0.00073 2.06575 R45 2.89831 0.00008 0.00173 0.00040 0.00248 2.90079 R46 2.06863 -0.00012 -0.00007 -0.00025 -0.00032 2.06831 R47 2.06772 -0.00011 0.00009 -0.00036 -0.00027 2.06745 R48 2.05483 0.00102 -0.00430 0.00360 -0.00070 2.05413 R49 2.06516 -0.00016 -0.00018 0.00006 -0.00012 2.06504 R50 2.90982 -0.00031 -0.00033 0.00042 0.00000 2.90981 R51 2.06722 -0.00034 -0.00059 -0.00041 -0.00100 2.06622 R52 2.06583 -0.00011 0.00016 -0.00070 -0.00054 2.06529 R53 2.90973 -0.00131 0.00020 -0.00298 -0.00283 2.90690 R54 2.07538 -0.00035 0.00008 -0.00067 -0.00060 2.07478 R55 2.05734 0.00052 -0.00149 0.00337 0.00189 2.05922 R56 2.07826 -0.00005 -0.00008 -0.00036 -0.00044 2.07782 R57 2.06644 0.00024 0.00088 -0.00125 -0.00037 2.06607 R58 2.82925 -0.00029 0.00145 -0.00212 0.00016 2.82942 R59 2.63307 -0.00026 0.00011 -0.00105 -0.00098 2.63209 R60 2.64769 -0.00064 0.00016 -0.00216 -0.00130 2.64639 R61 2.05902 -0.00002 0.00004 -0.00015 -0.00011 2.05891 R62 2.63237 0.00017 0.00006 0.00071 0.00088 2.63325 R63 2.64814 -0.00035 0.00012 -0.00084 -0.00058 2.64756 R64 2.85314 -0.00005 0.00002 -0.00005 -0.00003 2.85311 R65 2.05894 0.00005 -0.00005 0.00020 0.00015 2.05909 R66 2.63104 -0.00006 -0.00004 0.00046 0.00045 2.63149 R67 2.65769 -0.00009 -0.00020 -0.00155 -0.00186 2.65583 R68 2.84135 0.00004 0.00007 -0.00026 -0.00018 2.84117 R69 2.07174 -0.00003 -0.00001 -0.00004 -0.00006 2.07168 R70 2.06874 0.00006 0.00000 0.00013 0.00013 2.06887 R71 2.07286 0.00001 -0.00005 0.00010 0.00005 2.07291 R72 2.07134 0.00003 -0.00004 0.00026 0.00022 2.07156 R73 2.07118 0.00004 -0.00001 0.00010 0.00009 2.07127 R74 2.06864 -0.00003 0.00003 -0.00015 -0.00012 2.06852 R75 2.90101 0.00014 0.00061 -0.00046 0.00015 2.90116 R76 2.09036 0.00014 -0.00027 -0.00099 -0.00126 2.08910 R77 2.87179 -0.00063 0.00102 -0.00257 -0.00141 2.87039 R78 2.06570 -0.00004 0.00018 -0.00028 -0.00010 2.06560 R79 2.06901 -0.00013 0.00000 -0.00031 -0.00031 2.06870 R80 2.06772 0.00032 -0.00007 0.00070 0.00063 2.06836 R81 4.11515 -0.00162 0.00910 0.00054 0.00906 4.12421 R82 2.31003 0.00163 -0.00046 0.00014 -0.00045 2.30958 R83 2.48346 -0.00321 0.00268 -0.00621 -0.00353 2.47993 R84 2.71588 0.00015 0.00146 -0.00279 -0.00132 2.71456 R85 2.06364 0.00045 -0.00001 0.00110 0.00108 2.06472 R86 2.05451 0.00058 -0.00012 0.00134 0.00121 2.05573 R87 2.06133 0.00060 -0.00003 0.00147 0.00143 2.06276 A1 2.15989 0.00008 0.00022 -0.00184 -0.00198 2.15790 A2 1.90384 0.00039 0.00209 -0.00033 0.00155 1.90539 A3 1.85584 -0.00027 0.00275 -0.00384 -0.00126 1.85458 A4 1.96615 -0.00062 -0.00261 -0.00806 -0.01064 1.95551 A5 1.93543 -0.00104 0.00036 -0.01449 -0.01355 1.92188 A6 1.77404 0.00031 -0.00280 0.00900 0.00600 1.78004 A7 2.02684 0.00120 0.00019 0.01686 0.01704 2.04388 A8 1.84465 0.00049 -0.00227 0.00201 -0.00049 1.84415 A9 1.91879 -0.00028 0.00365 -0.00643 -0.00209 1.91670 A10 1.90861 -0.00064 0.00015 -0.01000 -0.00987 1.89874 A11 1.91665 -0.00022 -0.00074 -0.00085 -0.00142 1.91523 A12 1.98580 0.00042 -0.00063 0.01224 0.01197 1.99777 A13 1.88885 0.00021 0.00002 0.00231 0.00136 1.89022 A14 2.32075 -0.00083 0.00032 -0.00819 -0.00820 2.31255 A15 2.07440 0.00036 -0.00478 -0.01093 -0.01756 2.05684 A16 2.06980 -0.00011 0.00007 -0.00126 -0.00113 2.06868 A17 2.13596 0.00034 -0.00037 0.00226 0.00182 2.13779 A18 2.07689 -0.00023 0.00033 -0.00093 -0.00059 2.07630 A19 2.08300 0.00021 -0.00042 0.00130 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-0.01228 1.13662 D258 -3.07216 -0.00009 0.00319 -0.01537 -0.01219 -3.08436 D259 -0.94518 -0.00008 0.00330 -0.01558 -0.01231 -0.95749 D260 -3.11606 0.00003 0.00092 -0.00912 -0.00807 -3.12413 D261 -1.05394 -0.00001 0.00086 -0.00896 -0.00798 -1.06192 D262 1.07305 0.00001 0.00096 -0.00917 -0.00809 1.06495 D263 -0.03456 -0.00056 -0.00141 -0.01739 -0.01887 -0.05343 D264 3.09621 -0.00009 0.00470 -0.01376 -0.00864 3.08757 D265 2.11162 -0.00021 0.00059 -0.01933 -0.01898 2.09264 D266 -1.04079 0.00026 0.00670 -0.01570 -0.00875 -1.04954 D267 -2.13049 -0.00007 -0.00163 -0.01205 -0.01395 -2.14444 D268 1.00028 0.00041 0.00447 -0.00842 -0.00373 0.99656 D269 3.02939 -0.00046 -0.00027 0.00621 0.00663 3.03601 D270 0.09603 0.00040 -0.00164 0.02282 0.02044 0.11646 D271 -0.26934 -0.00047 0.00113 0.01212 0.01395 -0.25539 D272 3.08049 0.00040 -0.00024 0.02873 0.02776 3.10824 D273 -1.62649 -0.00134 0.00070 0.00128 0.00293 -1.62356 D274 1.72334 -0.00048 -0.00068 0.01789 0.01674 1.74007 D275 1.23490 -0.00041 0.00034 0.01311 0.01404 1.24893 D276 -1.69846 0.00046 -0.00103 0.02972 0.02785 -1.67062 D277 -2.62811 0.00086 0.00732 0.03364 0.04219 -2.58592 D278 -0.05407 -0.00001 0.00204 -0.00759 -0.00483 -0.05890 D279 0.52492 0.00034 0.00088 0.02972 0.03137 0.55629 D280 3.09896 -0.00053 -0.00440 -0.01150 -0.01564 3.08331 D281 3.14059 -0.00050 -0.00337 -0.00135 -0.00491 3.13569 D282 -0.01225 0.00001 0.00301 0.00254 0.00574 -0.00651 D283 1.09066 -0.00015 -0.00802 -0.04139 -0.04941 1.04125 D284 -3.11326 0.00008 -0.00791 -0.03829 -0.04620 3.12373 D285 -1.02257 -0.00034 -0.00686 -0.04362 -0.05047 -1.07304 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.189418 0.001800 NO RMS Displacement 0.031349 0.001200 NO Predicted change in Energy=-7.938916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri May 15 23:47:21 2015, MaxMem= 5426380800 cpu: 6.0 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.70D-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 8 0 -1.335278 -0.060946 1.571755 2 7 0 1.156403 0.858354 -1.372936 3 7 0 -1.634586 1.228548 -1.101732 4 8 0 1.343490 -0.575376 0.962125 5 8 0 -0.679455 -1.424672 -0.688434 6 6 0 2.446343 -1.097835 0.455197 7 6 0 3.369024 -1.709781 1.333728 8 6 0 4.546573 -2.242371 0.823318 9 1 0 5.248625 -2.710758 1.512492 10 6 0 4.865961 -2.189334 -0.538159 11 6 0 3.955122 -1.568035 -1.386723 12 1 0 4.180939 -1.494060 -2.450201 13 6 0 2.751766 -1.034150 -0.919183 14 6 0 3.037944 -1.764418 2.800221 15 1 0 2.903404 -0.757614 3.214093 16 1 0 3.828499 -2.268690 3.364952 17 6 0 0.392952 1.508978 -2.469827 18 6 0 -0.879747 2.184917 -1.944107 19 1 0 2.094519 -2.296558 2.969709 20 6 0 6.145370 -2.795334 -1.061895 21 1 0 6.055622 -3.882667 -1.180306 22 1 0 6.983588 -2.611467 -0.380643 23 1 0 6.410318 -2.381059 -2.040362 24 6 0 1.796035 -0.395638 -1.893997 25 1 0 0.975579 -1.078950 -2.131010 26 1 0 2.333069 -0.163983 -2.824539 27 6 0 2.211011 1.840361 -0.955233 28 1 0 3.146337 1.298415 -0.809360 29 1 0 1.933239 2.269777 0.002085 30 6 0 2.331761 2.912401 -2.058863 31 1 0 3.358927 3.000502 -2.420716 32 1 0 2.041249 3.893782 -1.674856 33 6 0 1.375784 2.455463 -3.169557 34 1 0 1.924085 1.900510 -3.937237 35 1 0 0.866790 3.284584 -3.669978 36 1 0 0.079350 0.721931 -3.160136 37 1 0 -1.493408 2.443821 -2.822681 38 6 0 -0.737505 3.441632 -1.075366 39 1 0 0.148210 3.385345 -0.447747 40 1 0 -0.655332 4.336444 -1.697221 41 6 0 -1.993858 3.446995 -0.185113 42 1 0 -1.738224 3.664519 0.855488 43 1 0 -2.708224 4.211835 -0.499980 44 6 0 -2.616125 2.049173 -0.343657 45 1 0 -3.541972 2.118394 -0.929712 46 1 0 -2.855944 1.545517 0.592424 47 6 0 -2.356659 0.252339 -1.967875 48 1 0 -3.145998 0.789540 -2.513163 49 1 0 -1.639749 -0.119654 -2.704760 50 6 0 -2.913623 -0.926949 -1.232440 51 6 0 -4.270737 -1.236450 -1.182849 52 1 0 -4.988623 -0.568669 -1.658017 53 6 0 -4.713885 -2.393710 -0.545593 54 6 0 -3.752004 -3.231935 0.033239 55 1 0 -4.083159 -4.142853 0.531081 56 6 0 -2.389129 -2.947359 0.006498 57 6 0 -1.968332 -1.769462 -0.634323 58 6 0 -6.180585 -2.744631 -0.473896 59 1 0 -6.369497 -3.756787 -0.850325 60 1 0 -6.785236 -2.050874 -1.066925 61 1 0 -6.552733 -2.708815 0.557360 62 6 0 -1.364395 -3.834139 0.657651 63 1 0 -0.817213 -3.286343 1.433674 64 1 0 -0.618539 -4.175808 -0.069213 65 1 0 -1.831740 -4.712791 1.113435 66 6 0 -1.315034 0.753207 2.670963 67 6 0 -0.900070 0.008646 3.947821 68 1 0 -1.610887 -0.805070 4.113354 69 1 0 0.097144 -0.424202 3.819016 70 1 0 -0.903538 0.668504 4.821071 71 13 0 -0.163307 0.077866 0.199565 72 1 0 -2.296828 1.229373 2.848392 73 6 0 -0.342019 1.882904 2.380766 74 8 0 0.284717 1.889206 1.331538 75 8 0 -0.214185 2.823008 3.287439 76 6 0 0.716874 3.877111 2.995065 77 1 0 0.424677 4.390531 2.075932 78 1 0 0.663875 4.553372 3.845517 79 1 0 1.721899 3.465066 2.887097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1252046 0.0903397 0.0791169 Leave Link 202 at Fri May 15 23:47:21 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5153.8515211840 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0914909715 Hartrees. Nuclear repulsion after empirical dispersion term = 5153.7600302125 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4560 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.11D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 344 GePol: Fraction of low-weight points (<1% of avg) = 7.54% GePol: Cavity surface area = 586.517 Ang**2 GePol: Cavity volume = 724.733 Ang**3 Leave Link 301 at Fri May 15 23:47:22 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 688 689 691 691 691 NAtAll= 79 79. Leave Link 302 at Fri May 15 23:47:23 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri May 15 23:47:24 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00493337772 Leave Link 401 at Fri May 15 23:47:36 2015, MaxMem= 5426380800 cpu: 154.2 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.83771322880 DIIS: error= 1.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.83771322880 IErMin= 1 ErrMin= 1.40D-03 ErrMax= 1.40D-03 EMaxC= 1.00D-01 BMatC= 4.33D-03 BMatP= 4.33D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.312 Goal= None Shift= 0.000 GapD= 0.312 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.53D-04 MaxDP=3.65D-02 OVMax= 8.82D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.79D-04 CP: 9.99D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84443487779 Delta-E= -0.006721648988 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84443487779 IErMin= 2 ErrMin= 3.36D-04 ErrMax= 3.36D-04 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 4.33D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 Coeff-Com: -0.171D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.171D+00 0.117D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.08D-05 MaxDP=4.66D-03 DE=-6.72D-03 OVMax= 2.50D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.32D-05 CP: 9.99D-01 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84480220449 Delta-E= -0.000367326705 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84480220449 IErMin= 3 ErrMin= 7.23D-05 ErrMax= 7.23D-05 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 1.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-01 0.207D+00 0.835D+00 Coeff: -0.425D-01 0.207D+00 0.835D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=9.42D-04 DE=-3.67D-04 OVMax= 6.74D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.30D-06 CP: 9.99D-01 1.16D+00 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84481444267 Delta-E= -0.000012238183 Rises=F Damp=F DIIS: error= 5.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84481444267 IErMin= 4 ErrMin= 5.24D-05 ErrMax= 5.24D-05 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-02-0.840D-01 0.413D+00 0.665D+00 Coeff: 0.621D-02-0.840D-01 0.413D+00 0.665D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.54D-06 MaxDP=8.21D-04 DE=-1.22D-05 OVMax= 3.28D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.87D-06 CP: 9.99D-01 1.16D+00 1.19D+00 8.77D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84482009017 Delta-E= -0.000005647496 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84482009017 IErMin= 5 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 6.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-02-0.425D-01 0.753D-01 0.216D+00 0.746D+00 Coeff: 0.487D-02-0.425D-01 0.753D-01 0.216D+00 0.746D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=9.20D-05 DE=-5.65D-06 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 9.99D-01 1.16D+00 1.21D+00 9.05D-01 9.91D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84482038530 Delta-E= -0.000000295135 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84482038530 IErMin= 6 ErrMin= 5.43D-06 ErrMax= 5.43D-06 EMaxC= 1.00D-01 BMatC= 3.68D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.912D-03-0.373D-02-0.324D-01-0.177D-01 0.259D+00 0.794D+00 Coeff: 0.912D-03-0.373D-02-0.324D-01-0.177D-01 0.259D+00 0.794D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=5.71D-05 DE=-2.95D-07 OVMax= 7.25D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.72D-07 CP: 9.99D-01 1.16D+00 1.22D+00 9.31D-01 1.09D+00 CP: 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84482044058 Delta-E= -0.000000055280 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84482044058 IErMin= 7 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 3.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-03 0.395D-02-0.196D-01-0.319D-01-0.480D-02 0.272D+00 Coeff-Com: 0.781D+00 Coeff: -0.277D-03 0.395D-02-0.196D-01-0.319D-01-0.480D-02 0.272D+00 Coeff: 0.781D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=1.63D-05 DE=-5.53D-08 OVMax= 3.23D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 9.99D-01 1.16D+00 1.22D+00 9.35D-01 1.13D+00 CP: 1.23D+00 9.48D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84482044748 Delta-E= -0.000000006894 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84482044748 IErMin= 8 ErrMin= 9.17D-07 ErrMax= 9.17D-07 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 4.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03 0.234D-02-0.466D-02-0.125D-01-0.373D-01 0.205D-01 Coeff-Com: 0.370D+00 0.662D+00 Coeff: -0.245D-03 0.234D-02-0.466D-02-0.125D-01-0.373D-01 0.205D-01 Coeff: 0.370D+00 0.662D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=8.24D-06 DE=-6.89D-09 OVMax= 1.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.41D-08 CP: 9.99D-01 1.16D+00 1.22D+00 9.35D-01 1.13D+00 CP: 1.27D+00 1.03D+00 9.75D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84482044885 Delta-E= -0.000000001373 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84482044885 IErMin= 9 ErrMin= 3.40D-07 ErrMax= 3.40D-07 EMaxC= 1.00D-01 BMatC= 9.97D-11 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-04 0.151D-03 0.159D-02 0.869D-03-0.120D-01-0.353D-01 Coeff-Com: 0.471D-03 0.219D+00 0.825D+00 Coeff: -0.377D-04 0.151D-03 0.159D-02 0.869D-03-0.120D-01-0.353D-01 Coeff: 0.471D-03 0.219D+00 0.825D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=2.74D-06 DE=-1.37D-09 OVMax= 6.59D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 9.99D-01 1.16D+00 1.22D+00 9.35D-01 1.13D+00 CP: 1.28D+00 1.07D+00 1.11D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84482044887 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84482044887 IErMin=10 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 9.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-04-0.300D-03 0.151D-02 0.239D-02-0.911D-04-0.200D-01 Coeff-Com: -0.596D-01 0.715D-03 0.390D+00 0.685D+00 Coeff: 0.203D-04-0.300D-03 0.151D-02 0.239D-02-0.911D-04-0.200D-01 Coeff: -0.596D-01 0.715D-03 0.390D+00 0.685D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=2.04D-06 DE=-2.27D-11 OVMax= 2.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.22D-09 CP: 9.99D-01 1.16D+00 1.22D+00 9.34D-01 1.13D+00 CP: 1.28D+00 1.07D+00 1.17D+00 1.30D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84482044886 Delta-E= 0.000000000015 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1895.84482044887 IErMin=11 ErrMin= 4.41D-08 ErrMax= 4.41D-08 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 2.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.131D-03 0.345D-03 0.736D-03 0.136D-02-0.240D-02 Coeff-Com: -0.208D-01-0.265D-01 0.297D-01 0.224D+00 0.793D+00 Coeff: 0.124D-04-0.131D-03 0.345D-03 0.736D-03 0.136D-02-0.240D-02 Coeff: -0.208D-01-0.265D-01 0.297D-01 0.224D+00 0.793D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.73D-09 MaxDP=4.44D-07 DE= 1.55D-11 OVMax= 9.16D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84482045 A.U. after 11 cycles Convg = 0.7725D-08 -V/T = 2.0049 KE= 1.886558542516D+03 PE=-1.474218494662D+04 EE= 5.806021553447D+03 Leave Link 502 at Fri May 15 23:59:02 2015, MaxMem= 5426380800 cpu: 8182.9 (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 = 220 Leave Link 701 at Fri May 15 23:59:33 2015, MaxMem= 5426380800 cpu: 370.2 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri May 15 23:59:34 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 Sat May 16 00:05:43 2015, MaxMem= 5426380800 cpu: 4432.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 4.66388561D-02 4.42571833D+00-9.15898292D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002603814 0.002169542 -0.000379407 2 7 -0.001719554 -0.002322042 0.003473158 3 7 -0.001709128 0.000666353 0.001870420 4 8 0.001443042 -0.000398449 0.001764132 5 8 -0.000369273 -0.000366611 0.000679929 6 6 -0.000759240 0.000106589 -0.000618286 7 6 0.000222254 -0.000258374 -0.000224148 8 6 0.000026162 0.000106192 0.000284495 9 1 -0.000084573 -0.000062729 -0.000020415 10 6 0.000027726 -0.000023928 -0.000105203 11 6 -0.000054388 -0.000276671 -0.000176070 12 1 0.000034816 0.000080506 0.000005263 13 6 -0.000088608 0.000142830 0.000728561 14 6 -0.000061068 -0.000054507 -0.000100402 15 1 0.000057273 -0.000006910 0.000017847 16 1 0.000004352 -0.000021442 0.000013774 17 6 -0.000944050 0.000855416 -0.000806275 18 6 0.000802756 -0.000015071 0.000116058 19 1 -0.000008681 0.000058946 -0.000004933 20 6 -0.000024028 0.000001867 -0.000127137 21 1 0.000027705 0.000017127 0.000004481 22 1 -0.000011674 -0.000029277 0.000008874 23 1 -0.000010480 0.000034414 0.000056915 24 6 0.000809185 0.000437808 -0.000986991 25 1 0.000204731 0.000015684 -0.000347327 26 1 0.000029788 0.000021036 0.000139759 27 6 0.001516415 0.000546182 -0.001144310 28 1 -0.000240658 -0.000184898 0.000268840 29 1 0.000446282 0.000782320 0.001274653 30 6 -0.000893921 -0.000308016 0.000647312 31 1 -0.000076416 -0.000059031 -0.000394008 32 1 -0.000015332 0.000196815 0.000395303 33 6 0.000203752 -0.000623032 -0.000190001 34 1 -0.000243638 0.000491952 -0.000337408 35 1 -0.000065422 -0.000056867 0.000317190 36 1 0.000115950 -0.000050066 0.000055583 37 1 0.000040129 -0.000079493 -0.000391161 38 6 -0.000287110 -0.000439490 -0.000757863 39 1 0.001537363 -0.000163437 0.000568033 40 1 0.000176999 0.000059116 0.000078164 41 6 -0.000330935 0.000051229 0.000451481 42 1 -0.000127431 0.000060978 -0.000115346 43 1 0.000104168 0.000001970 -0.000188515 44 6 -0.000120490 -0.000395056 -0.001256390 45 1 -0.000010565 -0.000129075 0.000281885 46 1 0.000348213 0.000078655 0.000272846 47 6 -0.000251916 -0.000475883 -0.000395422 48 1 0.000017532 0.000119264 -0.000015461 49 1 0.000002906 0.000150327 0.000037198 50 6 0.000119828 -0.000052493 -0.000072010 51 6 0.000045429 0.000164278 0.000004341 52 1 -0.000066932 -0.000020424 0.000071820 53 6 0.000142824 -0.000164885 0.000099116 54 6 -0.000071305 0.000067431 -0.000133708 55 1 0.000038978 0.000011053 0.000045192 56 6 -0.000088179 -0.000071004 0.000348299 57 6 -0.000382400 0.000384974 -0.001292897 58 6 -0.000101333 0.000059103 0.000021416 59 1 0.000021086 0.000006874 0.000009533 60 1 0.000031801 0.000021343 -0.000079498 61 1 0.000027206 -0.000027936 -0.000017252 62 6 0.000155188 -0.000234747 -0.000136853 63 1 -0.000078180 0.000126430 -0.000015846 64 1 0.000008104 0.000005871 0.000082452 65 1 -0.000027969 0.000015346 0.000014048 66 6 0.002536761 -0.001816724 -0.000127687 67 6 0.000209884 0.000074422 0.000236149 68 1 -0.000095649 0.000113047 -0.000044663 69 1 -0.000083651 0.000073007 -0.000251135 70 1 -0.000032372 0.000010001 0.000186356 71 13 0.003332643 0.000573300 -0.001246347 72 1 -0.000394434 0.000056933 0.000025078 73 6 -0.000979408 -0.001258062 0.004664498 74 8 -0.001840807 0.001226714 -0.006005855 75 8 0.000150790 -0.000223041 -0.001964153 76 6 -0.000079803 0.000400379 0.000616718 77 1 0.000073045 -0.000015933 0.000116437 78 1 0.000146293 0.000037441 0.000139743 79 1 0.000195454 0.000004537 -0.000022966 ------------------------------------------------------------------- Cartesian Forces: Max 0.006005855 RMS 0.000829752 Leave Link 716 at Sat May 16 00:05:43 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002667218 RMS 0.000316774 Search for a local minimum. Step number 9 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31677D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -8.99D-04 DEPred=-7.94D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 3.95D-01 DXNew= 3.5718D+00 1.1849D+00 Trust test= 1.13D+00 RLast= 3.95D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 0 1 0 DSYEVD returned Info= 463 IAlg= 4 N= 231 NDim= 231 NE2= 23477378 trying DSYEV. Eigenvalues --- 0.00243 0.00349 0.00397 0.00506 0.00641 Eigenvalues --- 0.00644 0.00711 0.00712 0.00868 0.00960 Eigenvalues --- 0.01040 0.01134 0.01238 0.01442 0.01456 Eigenvalues --- 0.01513 0.01522 0.01562 0.01570 0.01585 Eigenvalues --- 0.01758 0.01810 0.01867 0.01998 0.02072 Eigenvalues --- 0.02090 0.02111 0.02127 0.02134 0.02150 Eigenvalues --- 0.02161 0.02169 0.02178 0.02182 0.02192 Eigenvalues --- 0.02285 0.02335 0.02497 0.02621 0.02955 Eigenvalues --- 0.03160 0.03402 0.03750 0.03873 0.04046 Eigenvalues --- 0.04166 0.04221 0.04265 0.04459 0.04686 Eigenvalues --- 0.04769 0.04910 0.04986 0.05018 0.05184 Eigenvalues --- 0.05238 0.05283 0.05319 0.05538 0.05542 Eigenvalues --- 0.05599 0.05655 0.05707 0.05767 0.05869 Eigenvalues --- 0.05905 0.05935 0.06224 0.06373 0.06830 Eigenvalues --- 0.06981 0.07071 0.07076 0.07076 0.07084 Eigenvalues --- 0.07098 0.07100 0.07118 0.07121 0.07122 Eigenvalues --- 0.07171 0.07249 0.07284 0.07438 0.07615 Eigenvalues --- 0.07693 0.07926 0.07992 0.08493 0.08683 Eigenvalues --- 0.09178 0.09405 0.09557 0.09662 0.10194 Eigenvalues --- 0.10345 0.10490 0.10730 0.10837 0.11398 Eigenvalues --- 0.11669 0.12061 0.13142 0.14411 0.14726 Eigenvalues --- 0.15683 0.15946 0.15986 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 0.16001 0.16003 Eigenvalues --- 0.16007 0.16016 0.16100 0.16635 0.16795 Eigenvalues --- 0.18186 0.19606 0.19943 0.20386 0.21457 Eigenvalues --- 0.23163 0.23470 0.23475 0.23539 0.23584 Eigenvalues --- 0.24152 0.24754 0.24947 0.24976 0.24995 Eigenvalues --- 0.24999 0.25000 0.25001 0.25060 0.25445 Eigenvalues --- 0.25775 0.25855 0.26683 0.27263 0.27380 Eigenvalues --- 0.27692 0.28506 0.28960 0.29212 0.29494 Eigenvalues --- 0.29646 0.30447 0.30527 0.30776 0.31090 Eigenvalues --- 0.31122 0.31408 0.31426 0.31945 0.31956 Eigenvalues --- 0.32279 0.32604 0.33364 0.33670 0.33921 Eigenvalues --- 0.33938 0.33945 0.33968 0.33980 0.34026 Eigenvalues --- 0.34051 0.34053 0.34058 0.34110 0.34118 Eigenvalues --- 0.34140 0.34150 0.34181 0.34217 0.34249 Eigenvalues --- 0.34288 0.34307 0.34316 0.34320 0.34346 Eigenvalues --- 0.34361 0.34410 0.34444 0.34521 0.34546 Eigenvalues --- 0.34659 0.34741 0.34865 0.34873 0.34889 Eigenvalues --- 0.34904 0.34916 0.35175 0.37203 0.37228 Eigenvalues --- 0.37248 0.37369 0.38831 0.39124 0.39894 Eigenvalues --- 0.41462 0.41506 0.41984 0.42260 0.43957 Eigenvalues --- 0.44124 0.45147 0.45412 0.46520 0.46578 Eigenvalues --- 0.46847 0.47121 0.54135 0.55416 0.58409 Eigenvalues --- 0.86653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.79153154D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47947 -0.42314 -0.20656 0.15023 Iteration 1 RMS(Cart)= 0.03503206 RMS(Int)= 0.00056286 Iteration 2 RMS(Cart)= 0.00085184 RMS(Int)= 0.00035063 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00035063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58521 -0.00019 0.00091 -0.00027 0.00014 2.58535 R2 3.42019 0.00069 -0.00217 -0.00187 -0.00467 3.41552 R3 2.80886 0.00086 0.00132 0.00531 0.00623 2.81509 R4 2.83656 0.00037 0.00083 0.00222 0.00297 2.83953 R5 2.83523 0.00097 0.00022 0.00475 0.00445 2.83967 R6 4.15033 -0.00124 -0.01045 -0.01667 -0.02727 4.12306 R7 2.79910 0.00012 -0.00010 0.00236 0.00198 2.80108 R8 2.81025 -0.00078 -0.00096 -0.00144 -0.00248 2.80776 R9 2.81853 0.00053 0.00240 0.00188 0.00405 2.82258 R10 4.30182 0.00002 -0.00072 0.00367 0.00382 4.30564 R11 2.49717 -0.00001 -0.00039 0.00005 -0.00052 2.49666 R12 3.42174 0.00154 0.00675 0.00581 0.01251 3.43425 R13 2.52334 0.00032 0.00142 0.00141 0.00286 2.52621 R14 3.43939 0.00035 0.00378 0.00196 0.00615 3.44553 R15 2.67090 0.00020 0.00031 0.00048 0.00079 2.67169 R16 2.66328 -0.00015 -0.00003 0.00039 0.00010 2.66338 R17 2.62583 -0.00012 0.00023 -0.00057 -0.00035 2.62548 R18 2.84289 -0.00005 0.00017 -0.00029 -0.00012 2.84277 R19 2.05904 -0.00003 -0.00001 -0.00013 -0.00014 2.05890 R20 2.64456 0.00008 -0.00025 0.00008 -0.00018 2.64438 R21 2.62917 -0.00004 0.00004 -0.00018 -0.00014 2.62903 R22 2.85244 0.00000 0.00014 -0.00003 0.00011 2.85255 R23 2.05924 0.00002 0.00007 0.00005 0.00012 2.05936 R24 2.64000 0.00013 -0.00013 0.00056 0.00044 2.64045 R25 2.84802 -0.00003 0.00004 0.00098 0.00093 2.84896 R26 2.07272 0.00001 0.00001 0.00001 0.00002 2.07274 R27 2.06853 0.00002 -0.00003 0.00008 0.00005 2.06857 R28 2.07177 -0.00003 0.00012 -0.00008 0.00004 2.07181 R29 2.89877 -0.00106 -0.00028 -0.00340 -0.00361 2.89516 R30 2.89777 -0.00043 -0.00081 -0.00103 -0.00160 2.89617 R31 2.06518 -0.00004 -0.00024 0.00026 0.00002 2.06521 R32 2.08342 0.00023 0.00071 0.00083 0.00154 2.08496 R33 2.89953 -0.00047 -0.00052 -0.00140 -0.00189 2.89764 R34 2.07386 -0.00002 -0.00002 -0.00009 -0.00011 2.07375 R35 2.07054 0.00000 0.00002 -0.00002 0.00000 2.07054 R36 2.06942 -0.00004 -0.00004 -0.00017 -0.00021 2.06920 R37 2.06684 -0.00006 -0.00015 -0.00048 -0.00063 2.06621 R38 2.07696 -0.00009 -0.00044 -0.00041 -0.00085 2.07611 R39 2.06129 -0.00010 -0.00018 0.00016 -0.00003 2.06126 R40 2.05104 0.00028 -0.00330 0.00756 0.00423 2.05527 R41 2.91646 -0.00033 -0.00268 0.00102 -0.00182 2.91464 R42 4.06616 -0.00051 0.00562 0.01526 0.02115 4.08731 R43 2.06471 0.00006 0.00022 0.00026 0.00048 2.06519 R44 2.06575 0.00036 -0.00013 0.00130 0.00117 2.06691 R45 2.90079 0.00009 0.00003 0.00189 0.00210 2.90289 R46 2.06831 -0.00002 -0.00011 -0.00021 -0.00032 2.06799 R47 2.06745 -0.00011 -0.00019 -0.00041 -0.00060 2.06685 R48 2.05413 0.00160 0.00270 0.00103 0.00373 2.05786 R49 2.06504 0.00004 0.00007 0.00011 0.00018 2.06522 R50 2.90981 0.00050 0.00018 0.00151 0.00183 2.91164 R51 2.06622 -0.00015 -0.00004 -0.00142 -0.00146 2.06476 R52 2.06529 -0.00004 -0.00034 -0.00012 -0.00047 2.06482 R53 2.90690 0.00034 -0.00137 0.00229 0.00098 2.90788 R54 2.07478 -0.00015 -0.00039 -0.00060 -0.00099 2.07379 R55 2.05922 0.00009 0.00194 -0.00064 0.00131 2.06053 R56 2.07782 0.00006 -0.00012 0.00010 -0.00002 2.07781 R57 2.06607 -0.00006 -0.00075 0.00024 -0.00051 2.06556 R58 2.82942 -0.00017 -0.00099 0.00008 -0.00148 2.82793 R59 2.63209 -0.00002 -0.00051 -0.00010 -0.00058 2.63151 R60 2.64639 -0.00006 -0.00074 -0.00013 -0.00136 2.64503 R61 2.05891 0.00001 -0.00008 0.00002 -0.00006 2.05885 R62 2.63325 0.00007 0.00033 0.00032 0.00058 2.63384 R63 2.64756 -0.00010 -0.00035 -0.00043 -0.00089 2.64668 R64 2.85311 0.00001 -0.00005 0.00008 0.00002 2.85313 R65 2.05909 0.00000 0.00011 -0.00005 0.00006 2.05915 R66 2.63149 -0.00006 0.00019 -0.00013 0.00002 2.63151 R67 2.65583 0.00020 -0.00055 0.00015 -0.00033 2.65550 R68 2.84117 0.00009 -0.00010 0.00041 0.00031 2.84148 R69 2.07168 -0.00002 -0.00002 -0.00009 -0.00011 2.07157 R70 2.06887 0.00002 0.00007 0.00011 0.00018 2.06905 R71 2.07291 -0.00001 0.00005 -0.00009 -0.00004 2.07287 R72 2.07156 0.00000 0.00012 0.00001 0.00013 2.07169 R73 2.07127 -0.00006 0.00006 -0.00027 -0.00021 2.07106 R74 2.06852 0.00001 -0.00008 0.00002 -0.00006 2.06846 R75 2.90116 -0.00010 -0.00031 -0.00002 -0.00033 2.90084 R76 2.08910 0.00038 -0.00020 -0.00012 -0.00032 2.08878 R77 2.87039 -0.00056 -0.00144 -0.00225 -0.00369 2.86669 R78 2.06560 -0.00003 -0.00017 0.00008 -0.00010 2.06550 R79 2.06870 -0.00005 -0.00015 -0.00022 -0.00037 2.06833 R80 2.06836 0.00018 0.00036 0.00075 0.00110 2.06946 R81 4.12421 -0.00139 -0.00433 -0.00618 -0.00947 4.11474 R82 2.30958 0.00267 0.00042 0.00385 0.00479 2.31437 R83 2.47993 -0.00073 -0.00407 0.00042 -0.00365 2.47628 R84 2.71456 0.00050 -0.00161 0.00252 0.00091 2.71547 R85 2.06472 -0.00011 0.00052 -0.00071 -0.00019 2.06454 R86 2.05573 0.00014 0.00068 0.00020 0.00088 2.05661 R87 2.06276 0.00018 0.00073 0.00054 0.00126 2.06402 A1 2.15790 0.00010 -0.00117 -0.00451 -0.00702 2.15088 A2 1.90539 -0.00007 -0.00065 -0.00653 -0.00700 1.89839 A3 1.85458 -0.00034 -0.00247 -0.00163 -0.00410 1.85048 A4 1.95551 -0.00007 -0.00262 -0.00858 -0.01073 1.94477 A5 1.92188 -0.00011 -0.00674 -0.00650 -0.01383 1.90805 A6 1.78004 0.00022 0.00506 0.01192 0.01706 1.79710 A7 2.04388 0.00036 0.00705 0.01033 0.01707 2.06095 A8 1.84415 0.00022 0.00154 -0.00125 0.00059 1.84474 A9 1.91670 -0.00011 -0.00365 -0.00131 -0.00546 1.91124 A10 1.89874 -0.00038 -0.00479 -0.00688 -0.01180 1.88694 A11 1.91523 0.00004 0.00027 0.00221 0.00219 1.91742 A12 1.99777 0.00004 0.00569 0.00461 0.01003 2.00780 A13 1.89022 0.00018 0.00058 0.00222 0.00346 1.89367 A14 2.31255 -0.00081 -0.00390 -0.00671 -0.01056 2.30199 A15 2.05684 0.00020 -0.00229 -0.00228 -0.00327 2.05357 A16 2.06868 -0.00008 -0.00062 -0.00191 -0.00245 2.06622 A17 2.13779 0.00032 0.00122 0.00298 0.00405 2.14184 A18 2.07630 -0.00024 -0.00057 -0.00103 -0.00153 2.07477 A19 2.08387 0.00022 0.00074 0.00133 0.00205 2.08591 A20 2.06915 -0.00013 -0.00027 -0.00090 -0.00116 2.06798 A21 2.13017 -0.00009 -0.00047 -0.00043 -0.00088 2.12928 A22 2.06969 -0.00001 0.00016 -0.00006 0.00012 2.06981 A23 2.13678 -0.00006 -0.00041 -0.00046 -0.00090 2.13588 A24 2.07668 0.00006 0.00024 0.00053 0.00079 2.07747 A25 2.04978 -0.00007 -0.00027 -0.00032 -0.00061 2.04917 A26 2.11272 0.00011 0.00037 0.00045 0.00083 2.11356 A27 2.12065 -0.00004 -0.00010 -0.00013 -0.00022 2.12042 A28 2.08275 -0.00001 -0.00023 -0.00028 -0.00051 2.08223 A29 2.12993 0.00004 0.00070 0.00073 0.00142 2.13135 A30 2.07050 -0.00003 -0.00046 -0.00045 -0.00091 2.06960 A31 2.08951 0.00011 -0.00019 -0.00026 -0.00045 2.08906 A32 2.10887 0.00015 0.00175 0.00428 0.00597 2.11484 A33 2.08481 -0.00026 -0.00156 -0.00402 -0.00559 2.07922 A34 1.94066 0.00000 0.00006 -0.00026 -0.00020 1.94045 A35 1.93982 0.00002 0.00006 0.00021 0.00027 1.94009 A36 1.93661 0.00000 0.00026 0.00023 0.00049 1.93710 A37 1.89314 -0.00003 -0.00019 -0.00037 -0.00055 1.89258 A38 1.85631 0.00000 -0.00024 -0.00008 -0.00032 1.85599 A39 1.89455 0.00001 0.00002 0.00025 0.00027 1.89482 A40 1.94563 -0.00018 0.00002 0.00047 0.00021 1.94584 A41 1.85221 0.00028 0.00216 0.00040 0.00245 1.85467 A42 1.87370 0.00007 -0.00105 0.00056 -0.00041 1.87329 A43 2.00003 -0.00038 0.00198 -0.00999 -0.00792 1.99211 A44 1.87103 0.00022 -0.00278 0.00455 0.00197 1.87300 A45 1.91793 0.00001 -0.00046 0.00461 0.00413 1.92206 A46 1.91050 0.00035 0.00180 -0.00021 0.00163 1.91213 A47 1.89776 -0.00015 -0.00248 0.00387 0.00145 1.89920 A48 1.82769 0.00013 -0.00123 0.00196 0.00052 1.82821 A49 1.86730 -0.00009 -0.00315 -0.00040 -0.00362 1.86368 A50 2.06922 -0.00061 0.00476 -0.00617 -0.00133 2.06789 A51 1.88647 0.00040 -0.00014 0.00181 0.00172 1.88819 A52 1.94539 0.00005 0.00032 0.00034 0.00066 1.94605 A53 1.94478 -0.00001 -0.00034 -0.00034 -0.00069 1.94409 A54 1.94251 -0.00005 -0.00014 -0.00032 -0.00046 1.94205 A55 1.87121 -0.00003 -0.00011 -0.00024 -0.00035 1.87086 A56 1.87360 0.00003 0.00032 0.00052 0.00084 1.87444 A57 1.88281 0.00002 -0.00002 0.00006 0.00004 1.88285 A58 1.98191 0.00004 0.00005 0.00354 0.00323 1.98514 A59 1.85198 0.00000 0.00039 0.00113 0.00149 1.85347 A60 1.90290 0.00011 -0.00047 -0.00145 -0.00168 1.90122 A61 1.92963 -0.00019 0.00006 0.00003 0.00046 1.93009 A62 1.90399 0.00011 -0.00067 -0.00097 -0.00179 1.90220 A63 1.89099 -0.00008 0.00068 -0.00253 -0.00188 1.88910 A64 1.89101 -0.00013 -0.00094 0.00118 -0.00003 1.89098 A65 1.90141 0.00023 -0.00179 0.00018 -0.00158 1.89983 A66 1.88658 -0.00016 0.00153 -0.00246 -0.00099 1.88559 A67 1.87346 0.00016 -0.00017 -0.00081 -0.00067 1.87279 A68 1.95375 0.00054 0.00229 0.00635 0.00891 1.96266 A69 1.95620 -0.00062 -0.00114 -0.00436 -0.00572 1.95048 A70 2.30644 -0.00133 -0.00751 -0.01362 -0.02093 2.28551 A71 1.94593 0.00010 -0.00081 0.00229 0.00175 1.94768 A72 1.93009 -0.00035 -0.00025 -0.00285 -0.00302 1.92707 A73 1.83581 0.00045 0.00207 0.00332 0.00480 1.84061 A74 1.86899 0.00015 -0.00097 0.00047 -0.00060 1.86839 A75 1.94964 -0.00044 -0.00094 -0.00445 -0.00512 1.94452 A76 1.93468 0.00007 0.00095 0.00117 0.00219 1.93687 A77 1.82628 -0.00009 0.00249 -0.00004 0.00209 1.82838 A78 1.90517 0.00023 -0.00100 0.00730 0.00629 1.91146 A79 1.95876 -0.00014 0.00016 -0.00620 -0.00585 1.95291 A80 1.92458 0.00013 -0.00077 0.00593 0.00534 1.92992 A81 1.97698 0.00000 0.00044 -0.00420 -0.00379 1.97319 A82 1.87182 -0.00012 -0.00133 -0.00205 -0.00342 1.86840 A83 1.93910 0.00002 0.00079 0.00299 0.00375 1.94286 A84 1.93419 0.00011 0.00047 -0.00132 -0.00083 1.93336 A85 1.82819 -0.00035 0.00204 -0.00360 -0.00158 1.82661 A86 1.88567 -0.00018 -0.00240 -0.00233 -0.00474 1.88094 A87 1.90836 0.00036 -0.00041 0.00484 0.00440 1.91276 A88 1.96873 0.00006 -0.00031 -0.00033 -0.00061 1.96812 A89 1.93925 -0.00005 -0.00233 0.00003 -0.00230 1.93695 A90 1.94893 -0.00008 -0.00051 -0.00066 -0.00116 1.94777 A91 1.84139 0.00011 -0.00098 0.00040 -0.00057 1.84082 A92 1.86271 0.00004 0.00265 0.00005 0.00269 1.86540 A93 1.95352 -0.00008 0.00119 -0.00131 -0.00009 1.95343 A94 1.91965 0.00005 -0.00010 0.00148 0.00136 1.92101 A95 1.86187 -0.00024 0.00041 0.00165 0.00187 1.86375 A96 1.89575 0.00010 -0.00023 0.00269 0.00251 1.89826 A97 1.90510 0.00016 0.00123 -0.00149 -0.00015 1.90494 A98 1.91649 0.00020 -0.00040 0.00009 -0.00033 1.91615 A99 2.00478 -0.00021 -0.00169 -0.00314 -0.00470 2.00008 A100 1.87768 0.00000 0.00069 0.00051 0.00115 1.87883 A101 1.89205 -0.00002 0.00011 -0.00240 -0.00264 1.88942 A102 1.87197 -0.00011 0.00074 -0.00169 -0.00113 1.87084 A103 1.99365 -0.00003 0.00036 0.00073 0.00203 1.99567 A104 1.87834 -0.00002 -0.00063 -0.00038 -0.00090 1.87743 A105 1.94052 0.00011 -0.00092 0.00155 0.00026 1.94078 A106 1.88283 0.00006 0.00035 0.00205 0.00222 1.88504 A107 2.15910 0.00006 0.00149 -0.00016 0.00106 2.16016 A108 2.01811 -0.00003 -0.00153 0.00116 -0.00041 2.01770 A109 2.10459 -0.00002 0.00063 -0.00071 0.00002 2.10461 A110 2.08320 0.00009 0.00055 0.00088 0.00140 2.08460 A111 2.10678 -0.00002 -0.00055 -0.00006 -0.00056 2.10622 A112 2.09315 -0.00007 0.00000 -0.00079 -0.00081 2.09234 A113 2.05724 0.00007 0.00016 0.00055 0.00061 2.05785 A114 2.12197 -0.00014 -0.00022 -0.00087 -0.00104 2.12093 A115 2.10398 0.00007 0.00006 0.00032 0.00043 2.10440 A116 2.07177 0.00005 0.00017 0.00050 0.00070 2.07246 A117 2.14329 -0.00002 -0.00012 -0.00028 -0.00047 2.14283 A118 2.06811 -0.00004 -0.00006 -0.00025 -0.00028 2.06782 A119 2.06357 -0.00002 0.00000 -0.00037 -0.00025 2.06332 A120 2.13911 0.00003 0.00039 0.00020 0.00053 2.13964 A121 2.08030 -0.00001 -0.00038 0.00011 -0.00033 2.07997 A122 2.07019 0.00024 -0.00088 0.00090 0.00067 2.07086 A123 2.12221 -0.00026 0.00092 -0.00183 -0.00151 2.12071 A124 2.09078 0.00002 -0.00005 0.00091 0.00070 2.09148 A125 1.94517 -0.00002 -0.00021 -0.00052 -0.00073 1.94444 A126 1.94284 -0.00006 -0.00002 -0.00045 -0.00047 1.94237 A127 1.94618 0.00000 0.00028 0.00006 0.00034 1.94653 A128 1.87957 0.00002 -0.00073 0.00007 -0.00067 1.87890 A129 1.86972 0.00000 0.00042 -0.00008 0.00034 1.87006 A130 1.87673 0.00007 0.00026 0.00098 0.00124 1.87797 A131 1.93057 -0.00025 -0.00119 -0.00263 -0.00382 1.92675 A132 1.93954 0.00014 -0.00012 0.00187 0.00175 1.94130 A133 1.94205 0.00000 0.00006 0.00004 0.00010 1.94215 A134 1.86039 0.00003 0.00065 0.00003 0.00067 1.86106 A135 1.89597 0.00008 0.00006 0.00000 0.00005 1.89602 A136 1.89277 0.00001 0.00060 0.00072 0.00132 1.89409 A137 1.96454 0.00017 -0.00045 0.00293 0.00262 1.96715 A138 1.95212 -0.00019 -0.00134 -0.00347 -0.00484 1.94728 A139 1.87401 0.00004 -0.00290 -0.00023 -0.00339 1.87062 A140 1.89173 0.00007 0.00170 0.00124 0.00291 1.89464 A141 1.92458 0.00014 0.00212 0.00104 0.00345 1.92804 A142 1.85378 -0.00026 0.00100 -0.00176 -0.00094 1.85284 A143 1.88727 -0.00017 -0.00126 -0.00079 -0.00205 1.88522 A144 1.91785 -0.00035 -0.00094 -0.00303 -0.00397 1.91388 A145 1.95015 0.00019 0.00039 0.00181 0.00220 1.95236 A146 1.89215 0.00019 0.00107 0.00072 0.00178 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2.34117 D203 0.15590 -0.00003 0.00098 -0.01452 -0.01356 0.14234 D204 -1.89531 -0.00013 0.00124 -0.01868 -0.01741 -1.91272 D205 2.26928 -0.00014 0.00186 -0.01719 -0.01535 2.25393 D206 -1.95544 0.00000 0.00375 -0.01407 -0.01034 -1.96578 D207 2.27654 -0.00010 0.00400 -0.01823 -0.01420 2.26234 D208 0.15794 -0.00011 0.00462 -0.01674 -0.01214 0.14581 D209 2.26023 -0.00003 -0.00024 -0.01427 -0.01454 2.24569 D210 0.20902 -0.00013 0.00001 -0.01844 -0.01840 0.19062 D211 -1.90957 -0.00014 0.00063 -0.01695 -0.01634 -1.92591 D212 2.07838 0.00005 -0.00339 -0.00399 -0.00743 2.07095 D213 -1.11956 0.00015 0.00674 0.00190 0.00841 -1.11115 D214 -0.06970 0.00000 -0.00308 -0.00257 -0.00566 -0.07535 D215 3.01555 0.00011 0.00705 0.00332 0.01018 3.02573 D216 -2.12541 -0.00008 -0.00199 -0.00424 -0.00605 -2.13147 D217 0.95983 0.00002 0.00814 0.00166 0.00979 0.96962 D218 -0.05521 0.00007 0.01057 0.00211 0.01251 -0.04270 D219 3.07511 0.00012 0.01041 0.00554 0.01573 3.09084 D220 -3.13779 -0.00003 0.00005 -0.00413 -0.00407 3.14133 D221 -0.00747 0.00001 -0.00011 -0.00069 -0.00086 -0.00832 D222 0.07151 0.00008 -0.01314 0.00568 -0.00723 0.06429 D223 -3.07209 -0.00021 -0.01419 -0.00893 -0.02280 -3.09489 D224 -3.12453 0.00018 -0.00329 0.01139 0.00811 -3.11642 D225 0.01505 -0.00011 -0.00435 -0.00321 -0.00746 0.00759 D226 -0.00548 0.00005 0.00347 0.00211 0.00555 0.00007 D227 3.13595 0.00002 0.00317 0.00009 0.00326 3.13922 D228 3.12477 0.00009 0.00331 0.00558 0.00879 3.13356 D229 -0.01698 0.00006 0.00301 0.00356 0.00650 -0.01047 D230 -3.13675 -0.00009 -0.00370 -0.00476 -0.00843 3.13800 D231 0.01129 -0.00001 -0.00248 0.00037 -0.00207 0.00921 D232 0.00500 -0.00006 -0.00340 -0.00276 -0.00617 -0.00117 D233 -3.13015 0.00002 -0.00218 0.00236 0.00019 -3.12996 D234 2.21002 0.00003 0.00256 0.00455 0.00709 2.21711 D235 0.11124 0.00005 0.00365 0.00513 0.00876 0.12000 D236 -1.98462 0.00001 0.00314 0.00414 0.00726 -1.97736 D237 -0.93173 -0.00001 0.00225 0.00248 0.00474 -0.92699 D238 -3.03051 0.00002 0.00334 0.00305 0.00641 -3.02410 D239 1.15681 -0.00002 0.00283 0.00206 0.00492 1.16173 D240 -0.00387 -0.00008 -0.00188 -0.00417 -0.00602 -0.00989 D241 3.11564 -0.00011 -0.00111 -0.00756 -0.00867 3.10697 D242 -3.13903 -0.00001 -0.00066 0.00095 0.00032 -3.13871 D243 -0.01952 -0.00004 0.00011 -0.00244 -0.00233 -0.02185 D244 3.13016 -0.00016 0.00423 -0.00954 -0.00534 3.12482 D245 -0.00935 0.00014 0.00527 0.00551 0.01068 0.00132 D246 0.00989 -0.00013 0.00347 -0.00627 -0.00280 0.00709 D247 -3.12963 0.00017 0.00450 0.00878 0.01322 -3.11640 D248 -2.08439 0.00003 0.00146 0.00336 0.00484 -2.07954 D249 2.13596 0.00006 0.00149 0.00384 0.00534 2.14130 D250 0.02475 -0.00004 0.00077 0.00161 0.00239 0.02714 D251 1.03492 0.00000 0.00224 -0.00006 0.00217 1.03709 D252 -1.02792 0.00003 0.00227 0.00041 0.00267 -1.02525 D253 -3.13913 -0.00007 0.00155 -0.00182 -0.00028 -3.13941 D254 -1.03192 0.00011 -0.00738 -0.00608 -0.01348 -1.04540 D255 1.03029 0.00003 -0.00736 -0.00739 -0.01477 1.01553 D256 -3.12602 0.00011 -0.00744 -0.00609 -0.01354 -3.13956 D257 1.13662 0.00004 -0.00816 -0.00762 -0.01577 1.12085 D258 -3.08436 -0.00003 -0.00814 -0.00893 -0.01705 -3.10141 D259 -0.95749 0.00004 -0.00822 -0.00762 -0.01583 -0.97331 D260 -3.12413 -0.00016 -0.00485 -0.00845 -0.01331 -3.13744 D261 -1.06192 -0.00023 -0.00483 -0.00976 -0.01460 -1.07651 D262 1.06495 -0.00016 -0.00491 -0.00846 -0.01337 1.05159 D263 -0.05343 -0.00023 -0.00771 -0.00714 -0.01473 -0.06816 D264 3.08757 -0.00025 -0.00625 -0.00246 -0.00922 3.07835 D265 2.09264 0.00009 -0.00884 -0.00305 -0.01158 2.08106 D266 -1.04954 0.00008 -0.00738 0.00163 -0.00607 -1.05561 D267 -2.14444 0.00010 -0.00519 -0.00205 -0.00687 -2.15131 D268 0.99656 0.00008 -0.00373 0.00264 -0.00136 0.99520 D269 3.03601 -0.00028 0.00231 0.00592 0.00813 3.04415 D270 0.11646 0.00061 0.00975 0.03131 0.04201 0.15847 D271 -0.25539 -0.00031 0.00427 0.01198 0.01631 -0.23908 D272 3.10824 0.00058 0.01172 0.03737 0.05018 -3.12476 D273 -1.62356 -0.00058 0.00000 0.00387 0.00384 -1.61972 D274 1.74007 0.00031 0.00745 0.02925 0.03772 1.77780 D275 1.24893 -0.00003 0.00489 0.01592 0.02092 1.26985 D276 -1.67062 0.00086 0.01234 0.04130 0.05480 -1.61582 D277 -2.58592 0.00006 0.01301 0.02695 0.03802 -2.54790 D278 -0.05890 -0.00036 -0.00305 -0.01985 -0.02369 -0.08260 D279 0.55629 0.00008 0.01146 0.02203 0.03223 0.58853 D280 3.08331 -0.00035 -0.00460 -0.02478 -0.02948 3.05383 D281 3.13569 -0.00022 -0.00130 -0.01391 -0.01488 3.12081 D282 -0.00651 -0.00024 0.00021 -0.00908 -0.00921 -0.01572 D283 1.04125 0.00008 -0.01296 -0.00494 -0.01790 1.02335 D284 3.12373 0.00014 -0.01154 -0.00307 -0.01462 3.10911 D285 -1.07304 0.00006 -0.01426 -0.00408 -0.01834 -1.09137 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.213509 0.001800 NO RMS Displacement 0.035153 0.001200 NO Predicted change in Energy=-4.950035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 00:05:44 2015, MaxMem= 5426380800 cpu: 6.4 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.72D-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 8 0 -1.329815 -0.112056 1.557097 2 7 0 1.143859 0.910429 -1.346572 3 7 0 -1.661369 1.254675 -1.060972 4 8 0 1.350120 -0.577064 0.952819 5 8 0 -0.672729 -1.396728 -0.751947 6 6 0 2.452336 -1.085274 0.430956 7 6 0 3.363967 -1.738996 1.291416 8 6 0 4.541701 -2.261307 0.771410 9 1 0 5.232294 -2.764236 1.447576 10 6 0 4.873649 -2.156626 -0.583959 11 6 0 3.973995 -1.496064 -1.414486 12 1 0 4.209392 -1.382281 -2.472423 13 6 0 2.769611 -0.972236 -0.937609 14 6 0 3.019388 -1.849293 2.751591 15 1 0 2.895999 -0.858469 3.205588 16 1 0 3.797734 -2.387649 3.301673 17 6 0 0.360471 1.562818 -2.432777 18 6 0 -0.908344 2.226931 -1.888496 19 1 0 2.066783 -2.373603 2.891745 20 6 0 6.153717 -2.749419 -1.121197 21 1 0 6.057765 -3.829833 -1.287758 22 1 0 6.985898 -2.601877 -0.423898 23 1 0 6.431654 -2.294139 -2.077463 24 6 0 1.824187 -0.307203 -1.905479 25 1 0 1.026254 -0.995267 -2.197672 26 1 0 2.380045 -0.021726 -2.809090 27 6 0 2.182709 1.911319 -0.925753 28 1 0 3.121051 1.381600 -0.756346 29 1 0 1.883405 2.350676 0.023066 30 6 0 2.298920 2.974784 -2.036793 31 1 0 3.320534 3.048328 -2.417872 32 1 0 2.029082 3.961646 -1.649998 33 6 0 1.321595 2.528431 -3.134673 34 1 0 1.853685 1.999866 -3.931585 35 1 0 0.791793 3.363474 -3.601856 36 1 0 0.045455 0.777107 -3.123985 37 1 0 -1.523483 2.502425 -2.761999 38 6 0 -0.760472 3.465994 -0.997389 39 1 0 0.128581 3.400046 -0.372011 40 1 0 -0.675507 4.371416 -1.603484 41 6 0 -2.019024 3.459440 -0.108579 42 1 0 -1.763234 3.666642 0.933275 43 1 0 -2.734022 4.225512 -0.418116 44 6 0 -2.636270 2.060505 -0.281345 45 1 0 -3.570148 2.134498 -0.852918 46 1 0 -2.860436 1.544828 0.652875 47 6 0 -2.388384 0.300212 -1.950589 48 1 0 -3.191877 0.849740 -2.461842 49 1 0 -1.680209 -0.033978 -2.713189 50 6 0 -2.921069 -0.910969 -1.251493 51 6 0 -4.274058 -1.233603 -1.184530 52 1 0 -5.007632 -0.560301 -1.626732 53 6 0 -4.694788 -2.410424 -0.567552 54 6 0 -3.716078 -3.250372 -0.021493 55 1 0 -4.030076 -4.172347 0.467097 56 6 0 -2.356848 -2.950482 -0.062891 57 6 0 -1.958246 -1.758417 -0.691194 58 6 0 -6.156774 -2.777468 -0.481488 59 1 0 -6.340011 -3.785151 -0.872281 60 1 0 -6.776024 -2.080860 -1.055994 61 1 0 -6.515194 -2.762489 0.555108 62 6 0 -1.313121 -3.833755 0.562741 63 1 0 -0.767043 -3.287696 1.340859 64 1 0 -0.569720 -4.154148 -0.176058 65 1 0 -1.763788 -4.724632 1.011458 66 6 0 -1.280724 0.644423 2.695979 67 6 0 -0.797550 -0.152015 3.916072 68 1 0 -1.492192 -0.980710 4.075511 69 1 0 0.196144 -0.565019 3.716185 70 1 0 -0.765495 0.465785 4.819710 71 13 0 -0.163211 0.079000 0.189880 72 1 0 -2.265484 1.087229 2.932474 73 6 0 -0.349170 1.809493 2.420172 74 8 0 0.242442 1.876475 1.349927 75 8 0 -0.208956 2.711689 3.360126 76 6 0 0.695173 3.798277 3.101771 77 1 0 0.385029 4.341932 2.206327 78 1 0 0.637670 4.438598 3.979897 79 1 0 1.708163 3.411581 2.970271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1251826 0.0905483 0.0792698 Leave Link 202 at Sat May 16 00:05:45 2015, MaxMem= 5426380800 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5156.0868421468 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0916235725 Hartrees. Nuclear repulsion after empirical dispersion term = 5155.9952185743 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4557 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.75D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 345 GePol: Fraction of low-weight points (<1% of avg) = 7.57% GePol: Cavity surface area = 584.506 Ang**2 GePol: Cavity volume = 724.116 Ang**3 Leave Link 301 at Sat May 16 00:05:45 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 691 691 691 691 691 NAtAll= 79 79. Leave Link 302 at Sat May 16 00:05:46 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 00:05:47 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00634928010 Leave Link 401 at Sat May 16 00:05:59 2015, MaxMem= 5426380800 cpu: 154.0 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.82865626895 DIIS: error= 2.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.82865626895 IErMin= 1 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 9.85D-03 BMatP= 9.85D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.318 Goal= None Shift= 0.000 GapD= 0.318 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.25D-04 MaxDP=2.81D-02 OVMax= 1.36D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.29D-04 CP: 9.99D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84454216063 Delta-E= -0.015885891687 Rises=F Damp=F DIIS: error= 5.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84454216063 IErMin= 2 ErrMin= 5.21D-04 ErrMax= 5.21D-04 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 9.85D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.21D-03 Coeff-Com: -0.175D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.174D+00 0.117D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.67D-05 MaxDP=5.98D-03 DE=-1.59D-02 OVMax= 4.56D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.97D-05 CP: 9.99D-01 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84550212539 Delta-E= -0.000959964754 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84550212539 IErMin= 3 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 6.58D-05 BMatP= 3.97D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: -0.672D-01 0.359D+00 0.709D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.670D-01 0.358D+00 0.709D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.52D-03 DE=-9.60D-04 OVMax= 1.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.60D-05 CP: 9.99D-01 1.17D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84555584933 Delta-E= -0.000053723940 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84555584933 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 6.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.965D-02-0.111D+00 0.349D+00 0.752D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.963D-02-0.111D+00 0.349D+00 0.753D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.34D-03 DE=-5.37D-05 OVMax= 8.58D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.47D-06 CP: 9.99D-01 1.17D+00 1.15D+00 8.97D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84557634816 Delta-E= -0.000020498833 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84557634816 IErMin= 5 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 5.65D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-02-0.477D-01 0.553D-01 0.193D+00 0.794D+00 Coeff: 0.575D-02-0.477D-01 0.553D-01 0.193D+00 0.794D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=1.63D-04 DE=-2.05D-05 OVMax= 1.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 9.99D-01 1.17D+00 1.18D+00 9.12D-01 9.84D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84557716055 Delta-E= -0.000000812395 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84557716055 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 5.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.434D-02-0.302D-01-0.324D-01 0.352D+00 0.714D+00 Coeff: 0.108D-02-0.434D-02-0.302D-01-0.324D-01 0.352D+00 0.714D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=9.66D-05 DE=-8.12D-07 OVMax= 1.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.19D-07 CP: 9.99D-01 1.17D+00 1.18D+00 9.32D-01 1.10D+00 CP: 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84557735753 Delta-E= -0.000000196978 Rises=F Damp=F DIIS: error= 6.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84557735753 IErMin= 7 ErrMin= 6.48D-06 ErrMax= 6.48D-06 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-03 0.518D-02-0.223D-01-0.439D-01 0.465D-01 0.334D+00 Coeff-Com: 0.681D+00 Coeff: -0.330D-03 0.518D-02-0.223D-01-0.439D-01 0.465D-01 0.334D+00 Coeff: 0.681D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=2.71D-05 DE=-1.97D-07 OVMax= 4.71D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 9.99D-01 1.17D+00 1.18D+00 9.33D-01 1.14D+00 CP: 1.12D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84557738671 Delta-E= -0.000000029177 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84557738671 IErMin= 8 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03 0.271D-02-0.409D-02-0.121D-01-0.329D-01 0.267D-01 Coeff-Com: 0.262D+00 0.758D+00 Coeff: -0.288D-03 0.271D-02-0.409D-02-0.121D-01-0.329D-01 0.267D-01 Coeff: 0.262D+00 0.758D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=1.32D-05 DE=-2.92D-08 OVMax= 2.32D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.99D-01 1.17D+00 1.18D+00 9.31D-01 1.15D+00 CP: 1.15D+00 1.11D+00 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84557739033 Delta-E= -0.000000003617 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84557739033 IErMin= 9 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-04 0.123D-03 0.126D-02 0.152D-02-0.131D-01-0.273D-01 Coeff-Com: -0.412D-02 0.186D+00 0.856D+00 Coeff: -0.351D-04 0.123D-03 0.126D-02 0.152D-02-0.131D-01-0.273D-01 Coeff: -0.412D-02 0.186D+00 0.856D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.47D-08 MaxDP=6.92D-06 DE=-3.62D-09 OVMax= 9.83D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 9.99D-01 1.17D+00 1.18D+00 9.30D-01 1.15D+00 CP: 1.16D+00 1.15D+00 1.22D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84557739077 Delta-E= -0.000000000443 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84557739077 IErMin=10 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-04-0.336D-03 0.116D-02 0.241D-02-0.130D-02-0.162D-01 Coeff-Com: -0.390D-01-0.269D-01 0.379D+00 0.701D+00 Coeff: 0.249D-04-0.336D-03 0.116D-02 0.241D-02-0.130D-02-0.162D-01 Coeff: -0.390D-01-0.269D-01 0.379D+00 0.701D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=1.31D-06 DE=-4.43D-10 OVMax= 3.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 9.99D-01 1.17D+00 1.18D+00 9.30D-01 1.15D+00 CP: 1.16D+00 1.17D+00 1.26D+00 1.24D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84557739088 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.84557739088 IErMin=11 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 4.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04-0.116D-03 0.218D-03 0.548D-03 0.934D-03-0.188D-02 Coeff-Com: -0.107D-01-0.268D-01 0.181D-01 0.195D+00 0.825D+00 Coeff: 0.114D-04-0.116D-03 0.218D-03 0.548D-03 0.934D-03-0.188D-02 Coeff: -0.107D-01-0.268D-01 0.181D-01 0.195D+00 0.825D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=8.19D-07 DE=-1.12D-10 OVMax= 1.46D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.13D-09 CP: 9.99D-01 1.17D+00 1.18D+00 9.30D-01 1.15D+00 CP: 1.16D+00 1.17D+00 1.27D+00 1.28D+00 1.09D+00 CP: 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84557739082 Delta-E= 0.000000000063 Rises=F Damp=F DIIS: error= 1.76D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1895.84557739088 IErMin=12 ErrMin= 1.76D-08 ErrMax= 1.76D-08 EMaxC= 1.00D-01 BMatC= 5.02D-13 BMatP= 3.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-06 0.180D-04-0.110D-03-0.211D-03 0.459D-03 0.198D-02 Coeff-Com: 0.300D-02-0.335D-02-0.546D-01-0.545D-01 0.246D+00 0.861D+00 Coeff: -0.484D-06 0.180D-04-0.110D-03-0.211D-03 0.459D-03 0.198D-02 Coeff: 0.300D-02-0.335D-02-0.546D-01-0.545D-01 0.246D+00 0.861D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=5.59D-07 DE= 6.28D-11 OVMax= 6.25D-07 Error on total polarization charges = 0.00867 SCF Done: E(RwB97XD) = -1895.84557739 A.U. after 12 cycles Convg = 0.4607D-08 -V/T = 2.0049 KE= 1.886537179306D+03 PE=-1.474668067711D+04 EE= 5.808302701840D+03 Leave Link 502 at Sat May 16 00:18:29 2015, MaxMem= 5426380800 cpu: 8939.3 (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 = 225 Leave Link 701 at Sat May 16 00:19:00 2015, MaxMem= 5426380800 cpu: 370.9 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 00:19:00 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 Sat May 16 00:25:10 2015, MaxMem= 5426380800 cpu: 4436.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 6.04255021D-02 4.44727639D+00-7.82672124D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002953535 0.000923322 0.000425105 2 7 -0.000393463 -0.001301784 0.000362413 3 7 -0.000926932 0.000510101 -0.000690498 4 8 -0.000754465 0.000557912 0.000806843 5 8 0.000236175 0.000368259 0.000699608 6 6 0.000006552 -0.000167122 -0.000554715 7 6 0.000252131 -0.000281887 -0.000074163 8 6 -0.000071129 0.000139524 0.000336928 9 1 -0.000028789 -0.000036313 -0.000042506 10 6 -0.000056266 0.000163871 -0.000274871 11 6 0.000121089 -0.000198402 -0.000171105 12 1 0.000001791 -0.000013927 -0.000003298 13 6 -0.000279663 0.000059040 0.000569254 14 6 -0.000024993 -0.000083821 -0.000006588 15 1 0.000038706 0.000047090 -0.000033907 16 1 -0.000008529 -0.000019511 0.000012750 17 6 -0.000098326 0.000538101 0.000032564 18 6 0.000198789 -0.000324765 0.000182985 19 1 0.000042736 0.000024326 -0.000038224 20 6 -0.000008897 0.000075663 0.000028653 21 1 -0.000030237 0.000000992 0.000013811 22 1 -0.000005140 -0.000044970 -0.000002026 23 1 0.000026510 -0.000011602 -0.000035137 24 6 -0.000173659 0.000480045 0.000203187 25 1 -0.000312767 -0.000418038 0.000114569 26 1 -0.000079479 0.000069035 -0.000095557 27 6 -0.000799158 0.000026136 0.001404008 28 1 -0.000184079 -0.000082838 0.000065641 29 1 0.000817446 -0.000153459 -0.000049968 30 6 -0.000022589 0.000137435 -0.000083738 31 1 -0.000095843 -0.000153434 -0.000092703 32 1 0.000013928 -0.000132819 0.000014851 33 6 0.000193798 -0.000088004 -0.000263807 34 1 -0.000080540 0.000230648 -0.000017790 35 1 -0.000046535 0.000165818 0.000174551 36 1 0.000519729 0.000102938 0.000138959 37 1 0.000040811 -0.000147124 0.000157629 38 6 0.000185390 0.000612896 -0.000262352 39 1 -0.000275128 -0.000231590 -0.000189448 40 1 -0.000166705 0.000161906 -0.000001126 41 6 0.000868470 -0.000139672 -0.000257205 42 1 -0.000198760 0.000078339 0.000326191 43 1 -0.000029233 0.000092130 -0.000206631 44 6 -0.000000572 -0.000617676 0.000316277 45 1 -0.000183175 -0.000260915 0.000163740 46 1 0.000351298 0.000063145 -0.000011626 47 6 -0.000285853 0.000457597 -0.000245225 48 1 0.000008094 -0.000069900 -0.000184734 49 1 -0.000166861 -0.000167453 0.000123040 50 6 0.000335337 0.000444787 0.000468551 51 6 -0.000147608 -0.000305407 -0.000033323 52 1 0.000021265 0.000041501 -0.000027677 53 6 -0.000148435 0.000235853 -0.000102482 54 6 0.000202763 -0.000147417 0.000184881 55 1 0.000004013 -0.000009392 -0.000095322 56 6 -0.000075396 -0.000454567 -0.000349521 57 6 0.000928120 0.000503474 0.000087026 58 6 -0.000097014 0.000062816 -0.000080391 59 1 -0.000007750 -0.000036091 0.000028115 60 1 0.000037515 -0.000002800 0.000051935 61 1 -0.000011881 -0.000017953 -0.000008944 62 6 -0.000045467 0.000030279 0.000028699 63 1 0.000033569 -0.000054323 -0.000036170 64 1 -0.000033183 -0.000020755 0.000070743 65 1 -0.000020353 -0.000024742 -0.000035317 66 6 0.001130247 -0.001337384 -0.001095068 67 6 0.000256383 0.000349795 0.000230991 68 1 0.000020351 -0.000039669 0.000039901 69 1 -0.000001853 -0.000000464 -0.000042861 70 1 -0.000130096 -0.000144186 -0.000157194 71 13 0.003163955 0.000045956 -0.001214799 72 1 -0.000292439 -0.000013317 0.000355231 73 6 0.002831729 0.000210520 0.001749175 74 8 -0.002490601 -0.000376373 -0.002829127 75 8 -0.000636688 0.000792331 0.000316587 76 6 0.000367036 -0.000440608 -0.000144527 77 1 -0.000084453 -0.000106605 0.000110933 78 1 -0.000130912 -0.000259118 -0.000107747 79 1 -0.000160299 0.000134617 -0.000146909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163955 RMS 0.000545826 Leave Link 716 at Sat May 16 00:25:10 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001345321 RMS 0.000212626 Search for a local minimum. Step number 10 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21263D-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 DE= -7.57D-04 DEPred=-4.95D-04 R= 1.53D+00 SS= 1.41D+00 RLast= 4.02D-01 DXNew= 3.5718D+00 1.2072D+00 Trust test= 1.53D+00 RLast= 4.02D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00333 0.00399 0.00539 0.00641 Eigenvalues --- 0.00643 0.00710 0.00711 0.00846 0.00976 Eigenvalues --- 0.01050 0.01142 0.01232 0.01401 0.01455 Eigenvalues --- 0.01499 0.01522 0.01544 0.01569 0.01578 Eigenvalues --- 0.01669 0.01783 0.01862 0.01999 0.02074 Eigenvalues --- 0.02100 0.02111 0.02133 0.02137 0.02151 Eigenvalues --- 0.02162 0.02169 0.02179 0.02182 0.02222 Eigenvalues --- 0.02270 0.02380 0.02473 0.02562 0.02814 Eigenvalues --- 0.03144 0.03410 0.03753 0.03880 0.04029 Eigenvalues --- 0.04130 0.04214 0.04258 0.04495 0.04666 Eigenvalues --- 0.04761 0.04894 0.04962 0.05038 0.05164 Eigenvalues --- 0.05241 0.05277 0.05313 0.05538 0.05542 Eigenvalues --- 0.05625 0.05645 0.05697 0.05775 0.05880 Eigenvalues --- 0.05928 0.05959 0.06299 0.06350 0.06808 Eigenvalues --- 0.07021 0.07078 0.07084 0.07090 0.07094 Eigenvalues --- 0.07096 0.07115 0.07118 0.07121 0.07135 Eigenvalues --- 0.07166 0.07247 0.07301 0.07442 0.07489 Eigenvalues --- 0.07744 0.07922 0.07987 0.08517 0.08751 Eigenvalues --- 0.09199 0.09444 0.09642 0.09682 0.10212 Eigenvalues --- 0.10343 0.10526 0.10730 0.10837 0.11320 Eigenvalues --- 0.11553 0.12149 0.12913 0.14295 0.14551 Eigenvalues --- 0.15692 0.15959 0.15990 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 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16010 0.16057 0.16147 0.16622 0.16787 Eigenvalues --- 0.18216 0.19598 0.19835 0.20361 0.21356 Eigenvalues --- 0.23175 0.23471 0.23475 0.23540 0.23601 Eigenvalues --- 0.24227 0.24843 0.24918 0.24994 0.24996 Eigenvalues --- 0.25000 0.25001 0.25006 0.25157 0.25486 Eigenvalues --- 0.25830 0.25926 0.26676 0.27244 0.27499 Eigenvalues --- 0.27643 0.28575 0.28957 0.29154 0.29576 Eigenvalues --- 0.29762 0.30518 0.30619 0.30959 0.31083 Eigenvalues --- 0.31147 0.31408 0.31426 0.31945 0.31955 Eigenvalues --- 0.32331 0.32638 0.33380 0.33669 0.33921 Eigenvalues --- 0.33943 0.33957 0.33974 0.33980 0.34023 Eigenvalues --- 0.34053 0.34058 0.34067 0.34110 0.34118 Eigenvalues --- 0.34140 0.34149 0.34181 0.34217 0.34250 Eigenvalues --- 0.34288 0.34307 0.34316 0.34320 0.34348 Eigenvalues --- 0.34358 0.34414 0.34448 0.34533 0.34612 Eigenvalues --- 0.34642 0.34759 0.34865 0.34870 0.34889 Eigenvalues --- 0.34904 0.34916 0.35194 0.37206 0.37237 Eigenvalues --- 0.37248 0.37349 0.38887 0.39265 0.40190 Eigenvalues --- 0.41459 0.41662 0.42004 0.42203 0.43967 Eigenvalues --- 0.44124 0.45145 0.45427 0.46527 0.46583 Eigenvalues --- 0.46847 0.47125 0.54198 0.55460 0.58499 Eigenvalues --- 0.86465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.84337802D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16171 0.03368 -0.15367 -0.16932 0.12759 Iteration 1 RMS(Cart)= 0.02922286 RMS(Int)= 0.00049724 Iteration 2 RMS(Cart)= 0.00061141 RMS(Int)= 0.00035440 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00035440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035440 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58535 -0.00017 0.00039 0.00026 0.00006 2.58541 R2 3.41552 0.00135 -0.00057 0.00156 0.00028 3.41580 R3 2.81509 0.00043 0.00188 0.00296 0.00448 2.81957 R4 2.83953 -0.00054 0.00095 -0.00114 -0.00026 2.83927 R5 2.83967 0.00001 0.00112 0.00055 0.00097 2.84065 R6 4.12306 -0.00122 -0.00901 -0.02207 -0.03121 4.09185 R7 2.80108 -0.00009 0.00016 0.00118 0.00102 2.80211 R8 2.80776 -0.00032 -0.00123 -0.00093 -0.00228 2.80548 R9 2.82258 -0.00017 0.00185 0.00038 0.00200 2.82458 R10 4.30564 0.00014 0.00139 0.00019 0.00236 4.30800 R11 2.49666 0.00030 -0.00040 0.00081 0.00022 2.49688 R12 3.43425 -0.00038 0.00583 0.00057 0.00636 3.44061 R13 2.52621 -0.00057 0.00093 -0.00046 0.00051 2.52672 R14 3.44553 -0.00096 0.00257 -0.00356 -0.00060 3.44494 R15 2.67169 0.00024 0.00036 0.00067 0.00103 2.67272 R16 2.66338 -0.00041 -0.00015 -0.00063 -0.00104 2.66234 R17 2.62548 -0.00017 0.00005 -0.00054 -0.00050 2.62498 R18 2.84277 -0.00006 0.00007 -0.00031 -0.00024 2.84253 R19 2.05890 -0.00002 -0.00003 -0.00011 -0.00014 2.05875 R20 2.64438 0.00017 -0.00017 0.00061 0.00043 2.64482 R21 2.62903 -0.00019 -0.00002 -0.00044 -0.00047 2.62856 R22 2.85255 -0.00003 0.00009 -0.00010 -0.00001 2.85254 R23 2.05936 0.00000 0.00006 0.00000 0.00006 2.05942 R24 2.64045 0.00015 0.00001 0.00051 0.00053 2.64098 R25 2.84896 -0.00016 0.00016 -0.00011 -0.00005 2.84891 R26 2.07274 0.00002 0.00001 0.00008 0.00009 2.07283 R27 2.06857 0.00001 -0.00001 0.00006 0.00005 2.06862 R28 2.07181 -0.00006 0.00005 -0.00019 -0.00014 2.07168 R29 2.89516 -0.00006 -0.00137 -0.00030 -0.00159 2.89356 R30 2.89617 0.00004 -0.00115 0.00142 0.00046 2.89663 R31 2.06521 -0.00032 -0.00025 -0.00076 -0.00102 2.06419 R32 2.08496 -0.00019 0.00069 -0.00045 0.00023 2.08519 R33 2.89764 -0.00019 -0.00113 -0.00037 -0.00144 2.89620 R34 2.07375 0.00000 -0.00003 -0.00005 -0.00008 2.07367 R35 2.07054 0.00000 0.00001 -0.00002 -0.00001 2.07053 R36 2.06920 0.00003 -0.00005 0.00001 -0.00004 2.06916 R37 2.06621 0.00043 -0.00005 0.00118 0.00113 2.06734 R38 2.07611 0.00006 -0.00035 -0.00003 -0.00038 2.07573 R39 2.06126 -0.00011 -0.00025 -0.00009 -0.00033 2.06093 R40 2.05527 -0.00100 -0.00228 0.00171 -0.00078 2.05449 R41 2.91464 0.00020 -0.00241 0.00094 -0.00159 2.91305 R42 4.08731 -0.00052 -0.00878 0.00721 -0.00124 4.08607 R43 2.06519 -0.00007 0.00019 -0.00014 0.00005 2.06524 R44 2.06691 -0.00011 0.00022 -0.00009 0.00013 2.06704 R45 2.90289 -0.00003 -0.00014 0.00090 0.00090 2.90379 R46 2.06799 -0.00010 -0.00008 -0.00047 -0.00055 2.06745 R47 2.06685 0.00011 -0.00020 0.00019 -0.00001 2.06684 R48 2.05786 -0.00030 0.00301 -0.00042 0.00260 2.06046 R49 2.06522 0.00013 0.00012 0.00032 0.00044 2.06566 R50 2.91164 -0.00022 0.00044 -0.00080 -0.00021 2.91142 R51 2.06476 0.00026 -0.00006 0.00011 0.00005 2.06481 R52 2.06482 0.00012 -0.00025 0.00036 0.00011 2.06493 R53 2.90788 0.00044 -0.00038 0.00149 0.00114 2.90902 R54 2.07379 0.00004 -0.00037 -0.00011 -0.00048 2.07331 R55 2.06053 -0.00012 0.00145 -0.00089 0.00056 2.06109 R56 2.07781 0.00002 -0.00001 0.00004 0.00003 2.07784 R57 2.06556 -0.00016 -0.00062 -0.00006 -0.00068 2.06488 R58 2.82793 -0.00012 -0.00111 0.00054 -0.00111 2.82683 R59 2.63151 0.00019 -0.00032 0.00046 0.00018 2.63169 R60 2.64503 0.00029 -0.00057 0.00080 -0.00023 2.64480 R61 2.05885 0.00002 -0.00006 0.00008 0.00002 2.05888 R62 2.63384 -0.00010 0.00018 -0.00008 0.00004 2.63387 R63 2.64668 0.00022 -0.00032 0.00022 -0.00019 2.64648 R64 2.85313 0.00007 -0.00004 0.00032 0.00028 2.85341 R65 2.05915 -0.00002 0.00007 -0.00009 -0.00002 2.05914 R66 2.63151 -0.00001 0.00005 -0.00010 -0.00008 2.63143 R67 2.65550 0.00048 -0.00010 0.00107 0.00104 2.65653 R68 2.84148 0.00002 0.00001 0.00023 0.00024 2.84172 R69 2.07157 0.00002 -0.00002 0.00002 0.00000 2.07157 R70 2.06905 -0.00005 0.00006 -0.00012 -0.00006 2.06898 R71 2.07287 0.00000 0.00003 -0.00003 0.00000 2.07287 R72 2.07169 -0.00002 0.00007 -0.00007 0.00000 2.07169 R73 2.07106 -0.00007 -0.00001 -0.00034 -0.00035 2.07071 R74 2.06846 0.00002 -0.00005 0.00008 0.00003 2.06849 R75 2.90084 -0.00002 -0.00034 -0.00007 -0.00040 2.90043 R76 2.08878 0.00036 0.00007 0.00036 0.00043 2.08921 R77 2.86669 0.00048 -0.00153 0.00144 -0.00017 2.86652 R78 2.06550 0.00001 -0.00014 0.00015 0.00001 2.06552 R79 2.06833 0.00001 -0.00012 -0.00010 -0.00022 2.06811 R80 2.06946 -0.00021 0.00035 -0.00029 0.00006 2.06951 R81 4.11474 -0.00118 -0.00740 -0.00983 -0.01580 4.09894 R82 2.31437 0.00005 0.00127 0.00127 0.00310 2.31747 R83 2.47628 0.00000 -0.00335 0.00171 -0.00164 2.47464 R84 2.71547 -0.00048 -0.00092 0.00001 -0.00091 2.71456 R85 2.06454 -0.00011 0.00018 -0.00076 -0.00058 2.06396 R86 2.05661 -0.00021 0.00047 -0.00069 -0.00022 2.05639 R87 2.06402 -0.00017 0.00052 -0.00050 0.00002 2.06405 A1 2.15088 -0.00069 -0.00171 -0.00878 -0.01178 2.13910 A2 1.89839 -0.00006 -0.00198 -0.00291 -0.00480 1.89359 A3 1.85048 -0.00010 -0.00246 -0.00034 -0.00282 1.84765 A4 1.94477 0.00021 -0.00163 -0.00122 -0.00241 1.94237 A5 1.90805 0.00022 -0.00509 -0.00029 -0.00586 1.90219 A6 1.79710 -0.00019 0.00580 -0.00094 0.00499 1.80208 A7 2.06095 -0.00008 0.00499 0.00508 0.00975 2.07071 A8 1.84474 0.00014 0.00152 0.00446 0.00620 1.85095 A9 1.91124 -0.00002 -0.00353 0.00036 -0.00361 1.90763 A10 1.88694 -0.00003 -0.00388 -0.00334 -0.00735 1.87960 A11 1.91742 0.00019 0.00094 0.00190 0.00262 1.92004 A12 2.00780 -0.00027 0.00384 -0.00408 -0.00048 2.00732 A13 1.89367 0.00000 0.00076 0.00079 0.00217 1.89585 A14 2.30199 -0.00040 -0.00324 -0.00764 -0.01075 2.29124 A15 2.05357 0.00002 0.00162 -0.00324 -0.00039 2.05318 A16 2.06622 0.00026 -0.00068 0.00141 0.00077 2.06699 A17 2.14184 -0.00018 0.00132 -0.00071 0.00049 2.14233 A18 2.07477 -0.00008 -0.00061 -0.00061 -0.00116 2.07361 A19 2.08591 0.00002 0.00078 0.00032 0.00108 2.08700 A20 2.06798 0.00000 -0.00033 -0.00027 -0.00059 2.06740 A21 2.12928 -0.00002 -0.00045 -0.00005 -0.00050 2.12879 A22 2.06981 0.00002 0.00011 0.00005 0.00017 2.06999 A23 2.13588 -0.00001 -0.00039 -0.00003 -0.00045 2.13543 A24 2.07747 -0.00001 0.00027 0.00001 0.00029 2.07777 A25 2.04917 -0.00002 -0.00029 0.00000 -0.00031 2.04886 A26 2.11356 -0.00004 0.00040 -0.00017 0.00024 2.11380 A27 2.12042 0.00006 -0.00010 0.00015 0.00006 2.12048 A28 2.08223 0.00001 -0.00025 0.00016 -0.00010 2.08214 A29 2.13135 -0.00004 0.00065 -0.00030 0.00036 2.13171 A30 2.06960 0.00003 -0.00040 0.00014 -0.00026 2.06934 A31 2.08906 0.00014 -0.00014 0.00067 0.00052 2.08959 A32 2.11484 0.00013 0.00197 0.00090 0.00283 2.11767 A33 2.07922 -0.00027 -0.00184 -0.00164 -0.00351 2.07571 A34 1.94045 -0.00009 0.00002 -0.00085 -0.00083 1.93962 A35 1.94009 0.00005 0.00007 0.00048 0.00055 1.94064 A36 1.93710 -0.00003 0.00017 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0.00000 0.00067 0.00347 0.00415 -1.72979 D132 2.46008 0.00005 0.00081 0.00437 0.00518 2.46526 D133 0.35839 0.00000 0.00112 0.00370 0.00482 0.36321 D134 0.02197 -0.00005 0.00056 -0.00264 -0.00202 0.01996 D135 -3.10816 -0.00004 0.00491 0.00374 0.00857 -3.09958 D136 -3.12209 -0.00002 0.00069 -0.00201 -0.00126 -3.12335 D137 0.03096 -0.00002 0.00505 0.00438 0.00933 0.04029 D138 0.68509 -0.00001 -0.00662 -0.00307 -0.00986 0.67523 D139 -1.39858 0.00000 -0.00778 -0.00096 -0.00892 -1.40750 D140 2.80998 -0.00003 -0.00705 -0.00145 -0.00874 2.80124 D141 -2.46814 -0.00002 -0.01103 -0.00955 -0.02065 -2.48878 D142 1.73137 -0.00001 -0.01219 -0.00744 -0.01970 1.71167 D143 -0.34325 -0.00003 -0.01146 -0.00793 -0.01952 -0.36278 D144 -0.89305 0.00016 -0.00142 0.00450 0.00307 -0.88998 D145 -2.94707 0.00020 0.00072 0.00446 0.00509 -2.94197 D146 1.20145 0.00025 0.00176 0.00732 0.00889 1.21034 D147 -2.99470 0.00003 -0.00355 0.00068 -0.00257 -2.99728 D148 1.23447 0.00008 -0.00140 0.00064 -0.00055 1.23392 D149 -0.90020 0.00013 -0.00037 0.00350 0.00324 -0.89696 D150 1.15358 0.00002 -0.00246 0.00227 -0.00009 1.15349 D151 -0.90044 0.00007 -0.00032 0.00222 0.00193 -0.89851 D152 -3.03511 0.00011 0.00072 0.00509 0.00573 -3.02938 D153 -0.53246 0.00009 0.00848 0.02006 0.02848 -0.50398 D154 1.53784 0.00004 0.01073 0.02449 0.03523 1.57307 D155 -2.67646 0.00012 0.00919 0.02305 0.03234 -2.64412 D156 1.61939 0.00006 0.00925 0.02371 0.03265 1.65204 D157 -2.59350 0.00001 0.01151 0.02815 0.03940 -2.55409 D158 -0.52461 0.00009 0.00997 0.02671 0.03651 -0.48810 D159 -2.55598 0.00017 0.00765 0.02363 0.03121 -2.52477 D160 -0.48568 0.00012 0.00990 0.02807 0.03796 -0.44771 D161 1.58321 0.00020 0.00837 0.02663 0.03507 1.61828 D162 1.52846 0.00000 0.00398 -0.00051 0.00348 1.53195 D163 -2.66216 0.00012 0.00162 0.00204 0.00367 -2.65849 D164 -0.53631 0.00024 0.00189 -0.00005 0.00190 -0.53441 D165 -0.60877 0.00005 -0.00021 -0.00283 -0.00302 -0.61179 D166 1.48379 0.00018 -0.00258 -0.00027 -0.00283 1.48096 D167 -2.67355 0.00030 -0.00230 -0.00237 -0.00460 -2.67815 D168 -2.73107 -0.00003 0.00215 0.00044 0.00258 -2.72849 D169 -0.63850 0.00010 -0.00022 0.00299 0.00277 -0.63573 D170 1.48734 0.00022 0.00006 0.00090 0.00100 1.48834 D171 0.10917 -0.00006 0.01516 0.02856 0.04287 0.15204 D172 -1.93369 -0.00002 0.01677 0.02938 0.04537 -1.88832 D173 2.19034 -0.00005 0.01383 0.02703 0.03975 2.23009 D174 -2.14400 0.00015 0.01439 0.02776 0.04224 -2.10176 D175 2.06341 0.00014 0.01545 0.02828 0.04369 2.10710 D176 -0.03005 0.00006 0.01344 0.02833 0.04197 0.01191 D177 -0.05800 -0.00001 0.01620 0.02703 0.04315 -0.01485 D178 -2.13377 -0.00001 0.01726 0.02754 0.04459 -2.08917 D179 2.05595 -0.00010 0.01525 0.02759 0.04287 2.09882 D180 2.04961 -0.00010 0.01771 0.02769 0.04568 2.09529 D181 -0.02616 -0.00011 0.01877 0.02821 0.04713 0.02097 D182 -2.11963 -0.00019 0.01676 0.02826 0.04541 -2.07422 D183 0.17270 0.00018 -0.01337 -0.02496 -0.03806 0.13464 D184 2.68230 0.00008 -0.02590 -0.06668 -0.09124 2.59106 D185 0.33736 -0.00009 -0.01326 -0.02897 -0.04234 0.29503 D186 -1.72040 -0.00010 -0.01535 -0.03441 -0.04982 -1.77023 D187 2.46817 -0.00008 -0.01408 -0.03142 -0.04566 2.42251 D188 2.45337 -0.00004 -0.01328 -0.02614 -0.03948 2.41389 D189 0.39560 -0.00006 -0.01537 -0.03157 -0.04696 0.34864 D190 -1.69900 -0.00004 -0.01411 -0.02858 -0.04280 -1.74180 D191 -1.74963 -0.00003 -0.01414 -0.02733 -0.04141 -1.79104 D192 2.47579 -0.00005 -0.01624 -0.03277 -0.04889 2.42690 D193 0.38118 -0.00003 -0.01497 -0.02977 -0.04473 0.33645 D194 2.35716 -0.00011 0.00102 0.01467 0.01565 2.37281 D195 -1.84742 -0.00012 0.00171 0.01418 0.01587 -1.83155 D196 0.23830 -0.00013 0.00066 0.01478 0.01540 0.25370 D197 0.27204 0.00014 -0.00031 0.01464 0.01433 0.28637 D198 2.35064 0.00013 0.00038 0.01415 0.01454 2.36519 D199 -1.84683 0.00012 -0.00067 0.01476 0.01408 -1.83275 D200 -1.82315 0.00002 0.00178 0.01310 0.01487 -1.80828 D201 0.25546 0.00002 0.00246 0.01261 0.01508 0.27054 D202 2.34117 0.00001 0.00141 0.01322 0.01462 2.35579 D203 0.14234 -0.00006 -0.00257 -0.02427 -0.02687 0.11548 D204 -1.91272 -0.00001 -0.00333 -0.02866 -0.03197 -1.94469 D205 2.25393 -0.00009 -0.00296 -0.02786 -0.03086 2.22307 D206 -1.96578 -0.00017 -0.00144 -0.02635 -0.02781 -1.99359 D207 2.26234 -0.00012 -0.00221 -0.03075 -0.03291 2.22943 D208 0.14581 -0.00020 -0.00184 -0.02994 -0.03180 0.11400 D209 2.24569 -0.00010 -0.00419 -0.02459 -0.02882 2.21687 D210 0.19062 -0.00005 -0.00496 -0.02899 -0.03392 0.15670 D211 -1.92591 -0.00012 -0.00459 -0.02818 -0.03281 -1.95873 D212 2.07095 0.00030 -0.00211 0.00811 0.00597 2.07692 D213 -1.11115 0.00011 0.00513 -0.00069 0.00425 -1.10691 D214 -0.07535 0.00001 -0.00206 0.00416 0.00211 -0.07325 D215 3.02573 -0.00017 0.00518 -0.00464 0.00038 3.02611 D216 -2.13147 0.00014 -0.00113 0.00498 0.00401 -2.12745 D217 0.96962 -0.00004 0.00612 -0.00382 0.00229 0.97191 D218 -0.04270 -0.00017 0.00752 -0.00893 -0.00156 -0.04426 D219 3.09084 -0.00024 0.00771 -0.00975 -0.00224 3.08859 D220 3.14133 0.00002 -0.00002 0.00021 0.00021 3.14154 D221 -0.00832 -0.00005 0.00018 -0.00060 -0.00048 -0.00880 D222 0.06429 0.00023 -0.00722 0.01075 0.00374 0.06803 D223 -3.09489 0.00029 -0.01123 0.01214 0.00120 -3.09369 D224 -3.11642 0.00005 -0.00020 0.00224 0.00206 -3.11436 D225 0.00759 0.00012 -0.00421 0.00363 -0.00048 0.00711 D226 0.00007 -0.00003 0.00285 -0.00224 0.00059 0.00066 D227 3.13922 0.00001 0.00228 -0.00036 0.00192 3.14114 D228 3.13356 -0.00010 0.00305 -0.00306 -0.00009 3.13347 D229 -0.01047 -0.00007 0.00247 -0.00118 0.00124 -0.00923 D230 3.13800 0.00008 -0.00350 0.00279 -0.00068 3.13732 D231 0.00921 0.00004 -0.00194 0.00216 0.00025 0.00946 D232 -0.00117 0.00004 -0.00292 0.00093 -0.00200 -0.00317 D233 -3.12996 0.00000 -0.00137 0.00030 -0.00107 -3.13103 D234 2.21711 0.00000 0.00230 0.00011 0.00239 2.21951 D235 0.12000 -0.00004 0.00311 -0.00032 0.00277 0.12277 D236 -1.97736 -0.00003 0.00261 -0.00044 0.00215 -1.97520 D237 -0.92699 0.00004 0.00170 0.00204 0.00376 -0.92322 D238 -3.02410 -0.00001 0.00251 0.00161 0.00414 -3.01996 D239 1.16173 0.00001 0.00202 0.00148 0.00352 1.16525 D240 -0.00989 0.00003 -0.00199 0.00079 -0.00118 -0.01106 D241 3.10697 0.00000 -0.00190 -0.00195 -0.00386 3.10311 D242 -3.13871 -0.00001 -0.00045 0.00016 -0.00025 -3.13896 D243 -0.02185 -0.00004 -0.00035 -0.00258 -0.00293 -0.02478 D244 3.12482 -0.00004 0.00096 -0.00223 -0.00131 3.12351 D245 0.00132 -0.00011 0.00504 -0.00367 0.00127 0.00259 D246 0.00709 0.00000 0.00086 0.00045 0.00130 0.00839 D247 -3.11640 -0.00007 0.00494 -0.00100 0.00388 -3.11252 D248 -2.07954 0.00002 0.00107 0.00265 0.00374 -2.07580 D249 2.14130 0.00000 0.00122 0.00247 0.00370 2.14499 D250 0.02714 0.00004 0.00040 0.00220 0.00262 0.02976 D251 1.03709 -0.00002 0.00117 -0.00013 0.00103 1.03812 D252 -1.02525 -0.00004 0.00131 -0.00032 0.00098 -1.02427 D253 -3.13941 0.00001 0.00050 -0.00058 -0.00009 -3.13950 D254 -1.04540 0.00015 -0.00636 0.00506 -0.00131 -1.04670 D255 1.01553 0.00015 -0.00658 0.00447 -0.00213 1.01340 D256 -3.13956 0.00019 -0.00642 0.00569 -0.00073 -3.14029 D257 1.12085 0.00007 -0.00685 0.00505 -0.00179 1.11906 D258 -3.10141 0.00006 -0.00707 0.00446 -0.00261 -3.10402 D259 -0.97331 0.00010 -0.00691 0.00568 -0.00122 -0.97453 D260 -3.13744 -0.00017 -0.00461 0.00303 -0.00158 -3.13901 D261 -1.07651 -0.00018 -0.00483 0.00243 -0.00239 -1.07891 D262 1.05159 -0.00014 -0.00467 0.00366 -0.00100 1.05058 D263 -0.06816 -0.00003 -0.00489 -0.00439 -0.00935 -0.07752 D264 3.07835 -0.00027 -0.00475 -0.00724 -0.01265 3.06571 D265 2.08106 0.00014 -0.00525 -0.00264 -0.00767 2.07339 D266 -1.05561 -0.00011 -0.00511 -0.00548 -0.01096 -1.06657 D267 -2.15131 -0.00004 -0.00252 -0.00494 -0.00719 -2.15851 D268 0.99520 -0.00028 -0.00238 -0.00778 -0.01048 0.98472 D269 3.04415 -0.00025 0.00171 0.00076 0.00210 3.04624 D270 0.15847 0.00054 0.01056 0.02832 0.03984 0.19832 D271 -0.23908 -0.00019 0.00308 0.00427 0.00734 -0.23175 D272 -3.12476 0.00060 0.01192 0.03183 0.04508 -3.07968 D273 -1.61972 -0.00026 -0.00013 -0.00204 -0.00243 -1.62215 D274 1.77780 0.00053 0.00871 0.02552 0.03531 1.81311 D275 1.26985 0.00016 0.00432 0.00810 0.01235 1.28220 D276 -1.61582 0.00095 0.01317 0.03565 0.05010 -1.56572 D277 -2.54790 -0.00014 0.00801 0.02699 0.03286 -2.51504 D278 -0.08260 -0.00043 -0.00528 -0.01911 -0.02512 -0.10771 D279 0.58853 0.00011 0.00786 0.02996 0.03632 0.62484 D280 3.05383 -0.00018 -0.00543 -0.01614 -0.02166 3.03217 D281 3.12081 0.00008 -0.00269 -0.00583 -0.00822 3.11259 D282 -0.01572 -0.00016 -0.00257 -0.00872 -0.01160 -0.02732 D283 1.02335 0.00023 -0.00272 0.00592 0.00320 1.02655 D284 3.10911 0.00008 -0.00167 0.00511 0.00342 3.11252 D285 -1.09137 0.00021 -0.00367 0.00594 0.00228 -1.08909 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.190933 0.001800 NO RMS Displacement 0.029445 0.001200 NO Predicted change in Energy=-3.047206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 00:25:10 2015, MaxMem= 5426380800 cpu: 6.0 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.80D-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 8 0 -1.323903 -0.119888 1.559052 2 7 0 1.125167 0.934119 -1.331909 3 7 0 -1.685681 1.270637 -1.032413 4 8 0 1.351286 -0.565760 0.953498 5 8 0 -0.671349 -1.375771 -0.773323 6 6 0 2.447923 -1.074231 0.419970 7 6 0 3.357585 -1.750032 1.266239 8 6 0 4.528101 -2.275677 0.734140 9 1 0 5.215290 -2.797173 1.399499 10 6 0 4.854608 -2.155427 -0.621495 11 6 0 3.956799 -1.475825 -1.438125 12 1 0 4.187434 -1.350629 -2.495853 13 6 0 2.760212 -0.945814 -0.947816 14 6 0 3.018290 -1.878587 2.726026 15 1 0 2.912551 -0.893005 3.195729 16 1 0 3.790804 -2.437135 3.264120 17 6 0 0.332233 1.588080 -2.413488 18 6 0 -0.937467 2.244093 -1.863851 19 1 0 2.058319 -2.390091 2.862612 20 6 0 6.125842 -2.753511 -1.173617 21 1 0 6.016932 -3.829889 -1.357206 22 1 0 6.961938 -2.627331 -0.476813 23 1 0 6.405667 -2.285563 -2.123168 24 6 0 1.814243 -0.270398 -1.907889 25 1 0 1.021091 -0.959787 -2.211975 26 1 0 2.370023 0.032223 -2.805706 27 6 0 2.162832 1.939788 -0.917773 28 1 0 3.095309 1.407771 -0.725821 29 1 0 1.852626 2.399161 0.017494 30 6 0 2.291566 2.984579 -2.043880 31 1 0 3.306797 3.020803 -2.446845 32 1 0 2.062821 3.983295 -1.660852 33 6 0 1.280319 2.562693 -3.121187 34 1 0 1.784739 2.052855 -3.947358 35 1 0 0.741114 3.410700 -3.552904 36 1 0 0.020225 0.800988 -3.103637 37 1 0 -1.556073 2.513097 -2.737086 38 6 0 -0.792328 3.487409 -0.979557 39 1 0 0.100932 3.429945 -0.356951 40 1 0 -0.715372 4.390819 -1.590124 41 6 0 -2.047907 3.478744 -0.086765 42 1 0 -1.792218 3.707466 0.950631 43 1 0 -2.773000 4.229933 -0.409225 44 6 0 -2.648312 2.068749 -0.232167 45 1 0 -3.601508 2.122253 -0.772805 46 1 0 -2.832737 1.559210 0.714376 47 6 0 -2.422790 0.323643 -1.923483 48 1 0 -3.239270 0.873701 -2.413175 49 1 0 -1.725761 0.007324 -2.703261 50 6 0 -2.931712 -0.903463 -1.235803 51 6 0 -4.280352 -1.241211 -1.155058 52 1 0 -5.027102 -0.568278 -1.575250 53 6 0 -4.680829 -2.432783 -0.553051 54 6 0 -3.686495 -3.272079 -0.035206 55 1 0 -3.984249 -4.205292 0.442066 56 6 0 -2.331132 -2.957361 -0.089794 57 6 0 -1.952918 -1.750649 -0.703804 58 6 0 -6.138008 -2.816272 -0.455315 59 1 0 -6.315296 -3.819981 -0.858868 60 1 0 -6.770755 -2.117823 -1.012556 61 1 0 -6.484340 -2.820524 0.585480 62 6 0 -1.271075 -3.838957 0.510544 63 1 0 -0.724038 -3.298288 1.291749 64 1 0 -0.531275 -4.139409 -0.239883 65 1 0 -1.707532 -4.741512 0.949912 66 6 0 -1.232475 0.603705 2.716574 67 6 0 -0.687954 -0.219731 3.891817 68 1 0 -1.367180 -1.059759 4.058269 69 1 0 0.299309 -0.615593 3.634313 70 1 0 -0.621919 0.372387 4.810712 71 13 0 -0.165270 0.088519 0.187406 72 1 0 -2.211221 1.027900 3.007059 73 6 0 -0.326384 1.786974 2.433979 74 8 0 0.223141 1.883283 1.341878 75 8 0 -0.163709 2.672003 3.385354 76 6 0 0.724087 3.770812 3.124747 77 1 0 0.382591 4.332236 2.252346 78 1 0 0.688132 4.388843 4.019683 79 1 0 1.735563 3.395580 2.954101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1249414 0.0910230 0.0794003 Leave Link 202 at Sat May 16 00:25:11 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5159.1789036941 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0917143221 Hartrees. Nuclear repulsion after empirical dispersion term = 5159.0871893720 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4561 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.20D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 346 GePol: Fraction of low-weight points (<1% of avg) = 7.59% GePol: Cavity surface area = 583.349 Ang**2 GePol: Cavity volume = 723.599 Ang**3 Leave Link 301 at Sat May 16 00:25:11 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 690 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 00:25:13 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 00:25:13 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) 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= -1818.00591262478 Leave Link 401 at Sat May 16 00:25:26 2015, MaxMem= 5426380800 cpu: 154.5 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.83767019067 DIIS: error= 1.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.83767019067 IErMin= 1 ErrMin= 1.59D-03 ErrMax= 1.59D-03 EMaxC= 1.00D-01 BMatC= 4.87D-03 BMatP= 4.87D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.319 Goal= None Shift= 0.000 GapD= 0.319 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.35D-04 MaxDP=2.81D-02 OVMax= 1.07D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.66D-04 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84549689025 Delta-E= -0.007826699581 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84549689025 IErMin= 2 ErrMin= 4.10D-04 ErrMax= 4.10D-04 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 4.87D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: -0.176D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.175D+00 0.118D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.23D-05 MaxDP=5.25D-03 DE=-7.83D-03 OVMax= 3.23D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.31D-05 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84595571907 Delta-E= -0.000458828825 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84595571907 IErMin= 3 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.762D-01 0.417D+00 0.659D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.761D-01 0.417D+00 0.659D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=9.25D-04 DE=-4.59D-04 OVMax= 1.04D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.19D+00 9.84D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84598801043 Delta-E= -0.000032291351 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84598801043 IErMin= 4 ErrMin= 6.60D-05 ErrMax= 6.60D-05 EMaxC= 1.00D-01 BMatC= 9.95D-06 BMatP= 4.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.937D-02-0.107D+00 0.307D+00 0.790D+00 Coeff: 0.937D-02-0.107D+00 0.307D+00 0.790D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.44D-06 MaxDP=5.50D-04 DE=-3.23D-05 OVMax= 5.60D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 1.19D+00 1.13D+00 9.04D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84599801225 Delta-E= -0.000010001824 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84599801225 IErMin= 5 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 3.72D-07 BMatP= 9.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.630D-02-0.540D-01 0.713D-01 0.253D+00 0.723D+00 Coeff: 0.630D-02-0.540D-01 0.713D-01 0.253D+00 0.723D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=9.79D-05 DE=-1.00D-05 OVMax= 1.48D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 1.00D+00 1.19D+00 1.15D+00 9.32D-01 9.89D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84599844891 Delta-E= -0.000000436662 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84599844891 IErMin= 6 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 3.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.565D-02-0.286D-01-0.389D-01 0.360D+00 0.712D+00 Coeff: 0.128D-02-0.565D-02-0.286D-01-0.389D-01 0.360D+00 0.712D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=9.13D-05 DE=-4.37D-07 OVMax= 1.10D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-07 CP: 1.00D+00 1.19D+00 1.16D+00 9.52D-01 1.14D+00 CP: 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84599858615 Delta-E= -0.000000137243 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84599858615 IErMin= 7 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.505D-02-0.204D-01-0.485D-01 0.460D-01 0.277D+00 Coeff-Com: 0.741D+00 Coeff: -0.322D-03 0.505D-02-0.204D-01-0.485D-01 0.460D-01 0.277D+00 Coeff: 0.741D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=1.97D-05 DE=-1.37D-07 OVMax= 4.44D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.19D+00 1.16D+00 9.54D-01 1.18D+00 CP: 1.11D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84599860056 Delta-E= -0.000000014407 Rises=F Damp=F DIIS: error= 7.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84599860056 IErMin= 8 ErrMin= 7.55D-07 ErrMax= 7.55D-07 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-03 0.284D-02-0.343D-02-0.124D-01-0.349D-01 0.386D-02 Coeff-Com: 0.282D+00 0.763D+00 Coeff: -0.312D-03 0.284D-02-0.343D-02-0.124D-01-0.349D-01 0.386D-02 Coeff: 0.282D+00 0.763D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=9.12D-06 DE=-1.44D-08 OVMax= 2.01D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.36D-08 CP: 1.00D+00 1.19D+00 1.16D+00 9.53D-01 1.19D+00 CP: 1.15D+00 1.20D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84599860266 Delta-E= -0.000000002098 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84599860266 IErMin= 9 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-04 0.336D-03 0.989D-03 0.111D-02-0.155D-01-0.264D-01 Coeff-Com: 0.102D-01 0.231D+00 0.799D+00 Coeff: -0.604D-04 0.336D-03 0.989D-03 0.111D-02-0.155D-01-0.264D-01 Coeff: 0.102D-01 0.231D+00 0.799D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=4.51D-06 DE=-2.10D-09 OVMax= 7.82D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 1.19D+00 1.16D+00 9.52D-01 1.19D+00 CP: 1.16D+00 1.24D+00 1.23D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84599860282 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84599860282 IErMin=10 ErrMin= 1.08D-07 ErrMax= 1.08D-07 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-04-0.390D-03 0.112D-02 0.288D-02-0.840D-03-0.132D-01 Coeff-Com: -0.487D-01-0.393D-01 0.374D+00 0.724D+00 Coeff: 0.309D-04-0.390D-03 0.112D-02 0.288D-02-0.840D-03-0.132D-01 Coeff: -0.487D-01-0.393D-01 0.374D+00 0.724D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=2.96D-06 DE=-1.60D-10 OVMax= 3.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.57D-09 CP: 1.00D+00 1.19D+00 1.16D+00 9.52D-01 1.19D+00 CP: 1.16D+00 1.26D+00 1.28D+00 1.29D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84599860296 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.84599860296 IErMin=11 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.109D-03 0.160D-03 0.491D-03 0.105D-02-0.493D-03 Coeff-Com: -0.105D-01-0.268D-01 0.113D-01 0.141D+00 0.884D+00 Coeff: 0.113D-04-0.109D-03 0.160D-03 0.491D-03 0.105D-02-0.493D-03 Coeff: -0.105D-01-0.268D-01 0.113D-01 0.141D+00 0.884D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=7.49D-07 DE=-1.42D-10 OVMax= 1.12D-06 Error on total polarization charges = 0.00867 SCF Done: E(RwB97XD) = -1895.84599860 A.U. after 11 cycles Convg = 0.8513D-08 -V/T = 2.0049 KE= 1.886542717515D+03 PE=-1.475290048903D+04 EE= 5.811424583537D+03 Leave Link 502 at Sat May 16 00:36:59 2015, MaxMem= 5426380800 cpu: 8274.0 (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 = 223 Leave Link 701 at Sat May 16 00:37:30 2015, MaxMem= 5426380800 cpu: 370.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 00:37:30 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 Sat May 16 00:43:41 2015, MaxMem= 5426380800 cpu: 4445.4 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 9.42621497D-02 4.43391941D+00-7.46994265D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002846921 0.000377957 0.000863711 2 7 0.000190735 0.000466299 -0.001862001 3 7 0.000072395 -0.000357246 -0.002340639 4 8 -0.001215996 0.000799780 0.000451343 5 8 0.000201673 0.000479527 0.000578982 6 6 0.000313976 -0.000721586 -0.000397618 7 6 0.000025841 0.000085343 0.000083531 8 6 -0.000102557 0.000038051 0.000024839 9 1 0.000038442 0.000019913 -0.000008598 10 6 -0.000082206 0.000139539 -0.000165642 11 6 0.000240768 0.000064092 0.000016235 12 1 -0.000017690 -0.000055844 0.000002819 13 6 -0.000019667 -0.000277306 -0.000280819 14 6 0.000034978 -0.000026066 0.000038282 15 1 -0.000001845 0.000029024 0.000045590 16 1 -0.000035728 0.000009500 0.000000901 17 6 -0.000189993 -0.000232405 0.000545187 18 6 -0.000748592 0.000113146 0.000141753 19 1 0.000025379 -0.000056604 -0.000046251 20 6 0.000000735 0.000045155 0.000165526 21 1 -0.000036782 -0.000018196 -0.000026583 22 1 0.000011888 -0.000008281 -0.000023308 23 1 0.000017632 -0.000030981 -0.000051126 24 6 -0.000590110 -0.000107084 0.000389563 25 1 0.000038801 -0.000124695 0.000192134 26 1 -0.000034999 0.000125627 -0.000131226 27 6 -0.001680171 -0.000510829 0.001813667 28 1 0.000096827 0.000207017 0.000101436 29 1 0.000630866 -0.000555945 0.000254153 30 6 0.000331955 0.000459570 -0.000172551 31 1 -0.000037248 -0.000231068 0.000067807 32 1 -0.000068821 -0.000104603 0.000045897 33 6 0.000208246 -0.000015624 -0.000400947 34 1 0.000058419 -0.000029103 0.000133365 35 1 -0.000126266 0.000050762 0.000144797 36 1 0.000098787 -0.000073831 -0.000053384 37 1 0.000075894 0.000102981 0.000298326 38 6 0.000945096 0.000743191 0.000362173 39 1 -0.000859169 -0.000047033 -0.000778855 40 1 -0.000140508 0.000037072 0.000046477 41 6 0.001073553 -0.000117538 -0.000419849 42 1 -0.000159883 0.000038330 0.000365212 43 1 -0.000021934 0.000145102 -0.000162087 44 6 -0.000172436 -0.000303417 0.001143388 45 1 -0.000123306 -0.000204851 0.000179253 46 1 0.000259015 -0.000012249 -0.000253653 47 6 0.000134154 0.000768095 0.000149097 48 1 0.000047327 -0.000065927 -0.000019053 49 1 0.000159047 -0.000191248 -0.000131479 50 6 0.000083982 0.000292336 0.000530813 51 6 -0.000142871 -0.000431264 -0.000073078 52 1 0.000077740 0.000084787 -0.000042347 53 6 -0.000256134 0.000256573 -0.000223241 54 6 0.000171785 -0.000138140 0.000198535 55 1 -0.000008791 -0.000006399 -0.000091370 56 6 -0.000028383 -0.000137194 -0.000450638 57 6 0.000995340 -0.000132272 0.000678967 58 6 0.000006853 0.000027388 -0.000052885 59 1 -0.000008460 -0.000029209 0.000014551 60 1 0.000014170 0.000009208 0.000089129 61 1 -0.000016934 0.000004488 0.000000908 62 6 -0.000158988 0.000173726 0.000060316 63 1 0.000097860 -0.000143902 -0.000001850 64 1 0.000006271 -0.000023479 -0.000006012 65 1 0.000003839 -0.000007528 -0.000027857 66 6 0.000387741 -0.000948092 -0.000731940 67 6 0.000347411 0.000164389 0.000275746 68 1 0.000063397 -0.000124639 0.000052997 69 1 0.000077150 -0.000061819 -0.000013108 70 1 -0.000101298 -0.000069489 -0.000214425 71 13 0.002501543 0.000397719 -0.000458880 72 1 -0.000065730 -0.000076207 0.000344965 73 6 0.002973526 0.000754811 -0.000676707 74 8 -0.002388398 -0.000634320 -0.000253785 75 8 -0.000679861 0.000283281 0.000695344 76 6 0.000357182 -0.000421847 -0.000321706 77 1 -0.000104958 0.000037648 0.000004375 78 1 -0.000050324 -0.000059853 -0.000095554 79 1 -0.000174259 0.000093786 -0.000131038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973526 RMS 0.000534657 Leave Link 716 at Sat May 16 00:43:41 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001837881 RMS 0.000244233 Search for a local minimum. Step number 11 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24423D-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 DE= -4.21D-04 DEPred=-3.05D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.65D-01 DXNew= 3.5718D+00 1.0943D+00 Trust test= 1.38D+00 RLast= 3.65D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00321 0.00398 0.00543 0.00642 Eigenvalues --- 0.00643 0.00710 0.00711 0.00824 0.00959 Eigenvalues --- 0.01031 0.01099 0.01228 0.01338 0.01458 Eigenvalues --- 0.01475 0.01521 0.01528 0.01568 0.01580 Eigenvalues --- 0.01642 0.01782 0.01873 0.02013 0.02074 Eigenvalues --- 0.02096 0.02128 0.02133 0.02138 0.02150 Eigenvalues --- 0.02164 0.02169 0.02178 0.02182 0.02192 Eigenvalues --- 0.02264 0.02322 0.02437 0.02556 0.02765 Eigenvalues --- 0.03155 0.03424 0.03746 0.03871 0.04028 Eigenvalues --- 0.04098 0.04219 0.04293 0.04507 0.04649 Eigenvalues --- 0.04753 0.04939 0.04986 0.05025 0.05168 Eigenvalues --- 0.05235 0.05260 0.05442 0.05537 0.05542 Eigenvalues --- 0.05618 0.05656 0.05733 0.05773 0.05884 Eigenvalues --- 0.05926 0.05973 0.06215 0.06391 0.06799 Eigenvalues --- 0.07054 0.07078 0.07083 0.07093 0.07098 Eigenvalues --- 0.07115 0.07117 0.07121 0.07130 0.07165 Eigenvalues --- 0.07192 0.07251 0.07307 0.07390 0.07467 Eigenvalues --- 0.07732 0.07929 0.08032 0.08539 0.08792 Eigenvalues --- 0.09199 0.09446 0.09649 0.09779 0.10234 Eigenvalues --- 0.10379 0.10532 0.10743 0.10887 0.11392 Eigenvalues --- 0.11671 0.12066 0.12795 0.14163 0.14506 Eigenvalues --- 0.15679 0.15965 0.15990 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 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16037 0.16063 0.16133 0.16648 0.16803 Eigenvalues --- 0.18245 0.19472 0.19773 0.20509 0.21267 Eigenvalues --- 0.23229 0.23473 0.23475 0.23546 0.23600 Eigenvalues --- 0.24215 0.24885 0.24947 0.24995 0.24998 Eigenvalues --- 0.25000 0.25003 0.25020 0.25148 0.25500 Eigenvalues --- 0.25813 0.25937 0.26677 0.27232 0.27579 Eigenvalues --- 0.27660 0.28643 0.28972 0.29154 0.29566 Eigenvalues --- 0.29623 0.30493 0.30653 0.30913 0.31108 Eigenvalues --- 0.31145 0.31409 0.31426 0.31945 0.31957 Eigenvalues --- 0.32524 0.32694 0.33370 0.33673 0.33919 Eigenvalues --- 0.33946 0.33950 0.33980 0.33998 0.34035 Eigenvalues --- 0.34053 0.34058 0.34061 0.34111 0.34118 Eigenvalues --- 0.34141 0.34152 0.34181 0.34222 0.34250 Eigenvalues --- 0.34288 0.34308 0.34317 0.34319 0.34345 Eigenvalues --- 0.34357 0.34413 0.34448 0.34533 0.34612 Eigenvalues --- 0.34676 0.34759 0.34855 0.34866 0.34889 Eigenvalues --- 0.34903 0.34916 0.35223 0.37198 0.37232 Eigenvalues --- 0.37247 0.37390 0.39045 0.39218 0.40467 Eigenvalues --- 0.41464 0.41631 0.41982 0.42140 0.44000 Eigenvalues --- 0.44128 0.45146 0.45423 0.46525 0.46577 Eigenvalues --- 0.46847 0.47122 0.54171 0.55461 0.58552 Eigenvalues --- 0.87371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.90880122D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88919 -0.88510 -0.12731 0.08202 0.04120 Iteration 1 RMS(Cart)= 0.04977071 RMS(Int)= 0.00111648 Iteration 2 RMS(Cart)= 0.00196602 RMS(Int)= 0.00037634 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00037634 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037634 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58541 -0.00009 -0.00044 0.00061 -0.00078 2.58463 R2 3.41580 0.00184 0.00252 0.00766 0.00904 3.42483 R3 2.81957 -0.00012 0.00406 0.00019 0.00381 2.82338 R4 2.83927 -0.00012 -0.00048 0.00097 0.00044 2.83971 R5 2.84065 -0.00023 0.00136 -0.00092 -0.00101 2.83964 R6 4.09185 -0.00036 -0.02451 -0.01760 -0.04284 4.04901 R7 2.80211 -0.00032 0.00069 0.00008 0.00071 2.80282 R8 2.80548 0.00029 -0.00212 0.00102 -0.00125 2.80423 R9 2.82458 -0.00075 0.00109 -0.00170 -0.00071 2.82386 R10 4.30800 -0.00014 0.00373 -0.00418 -0.00032 4.30768 R11 2.49688 0.00060 0.00017 0.00154 0.00156 2.49844 R12 3.44061 -0.00084 0.00439 0.00121 0.00557 3.44618 R13 2.52672 -0.00068 -0.00023 -0.00068 -0.00088 2.52583 R14 3.44494 -0.00105 -0.00168 -0.00393 -0.00549 3.43944 R15 2.67272 -0.00004 0.00094 0.00000 0.00094 2.67366 R16 2.66234 0.00008 -0.00102 0.00035 -0.00092 2.66142 R17 2.62498 -0.00007 -0.00053 -0.00018 -0.00072 2.62426 R18 2.84253 0.00005 -0.00025 0.00035 0.00010 2.84263 R19 2.05875 0.00001 -0.00013 0.00002 -0.00012 2.05864 R20 2.64482 0.00006 0.00046 0.00010 0.00055 2.64537 R21 2.62856 -0.00013 -0.00046 -0.00039 -0.00085 2.62771 R22 2.85254 -0.00003 -0.00006 -0.00008 -0.00014 2.85240 R23 2.05942 -0.00002 0.00005 -0.00008 -0.00003 2.05938 R24 2.64098 0.00009 0.00054 0.00031 0.00085 2.64183 R25 2.84891 0.00007 -0.00002 0.00032 0.00020 2.84911 R26 2.07283 0.00006 0.00008 0.00030 0.00038 2.07321 R27 2.06862 -0.00003 0.00005 -0.00017 -0.00012 2.06851 R28 2.07168 0.00000 -0.00017 0.00009 -0.00008 2.07159 R29 2.89356 -0.00001 -0.00153 -0.00096 -0.00222 2.89134 R30 2.89663 0.00007 0.00041 0.00128 0.00191 2.89854 R31 2.06419 0.00006 -0.00087 0.00054 -0.00033 2.06386 R32 2.08519 -0.00022 0.00017 -0.00054 -0.00037 2.08482 R33 2.89620 -0.00007 -0.00144 -0.00072 -0.00211 2.89410 R34 2.07367 0.00003 -0.00006 0.00012 0.00005 2.07373 R35 2.07053 0.00000 -0.00001 0.00000 -0.00002 2.07052 R36 2.06916 0.00003 -0.00003 0.00004 0.00001 2.06917 R37 2.06734 -0.00003 0.00118 -0.00066 0.00052 2.06786 R38 2.07573 0.00013 -0.00025 0.00021 -0.00003 2.07570 R39 2.06093 -0.00002 -0.00031 0.00008 -0.00023 2.06070 R40 2.05449 -0.00068 -0.00102 0.00032 -0.00106 2.05342 R41 2.91305 0.00028 -0.00136 -0.00015 -0.00152 2.91153 R42 4.08607 -0.00066 -0.01772 0.00056 -0.01641 4.06966 R43 2.06524 -0.00008 0.00004 -0.00016 -0.00012 2.06512 R44 2.06704 -0.00006 0.00016 0.00001 0.00017 2.06721 R45 2.90379 0.00022 0.00065 0.00259 0.00361 2.90740 R46 2.06745 -0.00007 -0.00046 -0.00047 -0.00093 2.06652 R47 2.06684 0.00006 0.00003 0.00002 0.00005 2.06689 R48 2.06046 -0.00113 0.00219 -0.00309 -0.00090 2.05956 R49 2.06566 0.00000 0.00040 -0.00016 0.00024 2.06590 R50 2.91142 -0.00033 -0.00025 -0.00132 -0.00142 2.91000 R51 2.06481 0.00031 0.00015 0.00093 0.00109 2.06589 R52 2.06493 0.00015 0.00019 0.00048 0.00068 2.06561 R53 2.90902 0.00064 0.00151 0.00282 0.00435 2.91337 R54 2.07331 0.00000 -0.00041 -0.00048 -0.00089 2.07242 R55 2.06109 -0.00024 0.00019 -0.00036 -0.00018 2.06091 R56 2.07784 -0.00007 0.00012 -0.00044 -0.00033 2.07751 R57 2.06488 0.00024 -0.00046 0.00134 0.00088 2.06575 R58 2.82683 0.00029 -0.00098 0.00158 0.00052 2.82735 R59 2.63169 0.00014 0.00031 0.00025 0.00056 2.63225 R60 2.64480 0.00034 -0.00005 0.00085 0.00076 2.64555 R61 2.05888 0.00001 0.00004 0.00004 0.00008 2.05896 R62 2.63387 -0.00015 -0.00012 -0.00033 -0.00046 2.63342 R63 2.64648 0.00023 -0.00009 0.00028 0.00018 2.64666 R64 2.85341 0.00000 0.00024 -0.00001 0.00023 2.85365 R65 2.05914 -0.00002 -0.00003 -0.00003 -0.00006 2.05907 R66 2.63143 0.00006 -0.00019 0.00025 0.00006 2.63149 R67 2.65653 0.00010 0.00134 -0.00010 0.00125 2.65778 R68 2.84172 -0.00001 0.00028 -0.00006 0.00022 2.84194 R69 2.07157 0.00002 0.00000 0.00006 0.00006 2.07163 R70 2.06898 -0.00004 -0.00006 -0.00012 -0.00019 2.06880 R71 2.07287 0.00001 -0.00001 0.00006 0.00005 2.07292 R72 2.07169 0.00000 -0.00004 0.00010 0.00006 2.07175 R73 2.07071 0.00001 -0.00032 0.00005 -0.00027 2.07044 R74 2.06849 0.00000 0.00004 -0.00005 -0.00001 2.06848 R75 2.90043 0.00025 -0.00029 0.00139 0.00110 2.90153 R76 2.08921 0.00015 0.00074 0.00012 0.00086 2.09007 R77 2.86652 0.00057 0.00001 0.00093 0.00090 2.86743 R78 2.06552 0.00005 0.00004 0.00018 0.00022 2.06573 R79 2.06811 0.00009 -0.00016 0.00030 0.00014 2.06825 R80 2.06951 -0.00023 -0.00002 -0.00056 -0.00058 2.06893 R81 4.09894 -0.00094 -0.01703 -0.01499 -0.02983 4.06911 R82 2.31747 -0.00167 0.00313 -0.00192 0.00218 2.31964 R83 2.47464 -0.00001 -0.00139 -0.00171 -0.00310 2.47154 R84 2.71456 -0.00020 -0.00052 -0.00021 -0.00072 2.71383 R85 2.06396 0.00006 -0.00066 0.00063 -0.00003 2.06393 R86 2.05639 -0.00011 -0.00034 0.00019 -0.00015 2.05624 R87 2.06405 -0.00016 -0.00013 -0.00008 -0.00022 2.06383 A1 2.13910 -0.00096 -0.01031 -0.01200 -0.02471 2.11439 A2 1.89359 -0.00006 -0.00429 -0.00069 -0.00501 1.88858 A3 1.84765 0.00020 -0.00215 0.00022 -0.00187 1.84579 A4 1.94237 0.00021 -0.00036 -0.00114 -0.00116 1.94121 A5 1.90219 0.00031 -0.00357 0.00086 -0.00271 1.89949 A6 1.80208 -0.00011 0.00384 0.00217 0.00615 1.80823 A7 2.07071 -0.00052 0.00565 -0.00136 0.00376 2.07447 A8 1.85095 -0.00008 0.00564 0.00273 0.00827 1.85922 A9 1.90763 -0.00008 -0.00287 -0.00035 -0.00329 1.90434 A10 1.87960 0.00034 -0.00531 0.00000 -0.00547 1.87413 A11 1.92004 0.00049 0.00290 0.00907 0.01199 1.93203 A12 2.00732 -0.00059 -0.00240 -0.01128 -0.01364 1.99368 A13 1.89585 -0.00007 0.00172 0.00000 0.00191 1.89776 A14 2.29124 -0.00013 -0.00832 -0.00548 -0.01367 2.27757 A15 2.05318 -0.00001 0.00436 -0.00449 0.00017 2.05335 A16 2.06699 0.00000 0.00079 -0.00050 0.00034 2.06734 A17 2.14233 -0.00007 0.00029 0.00036 0.00053 2.14286 A18 2.07361 0.00007 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D114 -1.05164 0.00002 -0.00590 0.00232 -0.00357 -1.05521 D115 3.12184 -0.00001 -0.00539 0.00199 -0.00339 3.11845 D116 1.01021 0.00004 -0.00609 0.00292 -0.00316 1.00705 D117 2.09257 0.00001 -0.00633 0.00245 -0.00388 2.08868 D118 -0.01714 -0.00001 -0.00582 0.00212 -0.00370 -0.02084 D119 -2.12876 0.00004 -0.00652 0.00305 -0.00348 -2.13224 D120 0.00395 0.00002 0.00020 0.00001 0.00019 0.00413 D121 -3.12727 0.00002 0.00166 0.00019 0.00183 -3.12544 D122 -3.13471 0.00003 -0.00383 0.00084 -0.00299 -3.13770 D123 0.01726 0.00003 -0.00237 0.00102 -0.00135 0.01591 D124 3.12534 -0.00002 0.00100 -0.00005 0.00096 3.12631 D125 -0.01798 -0.00001 0.00177 -0.00075 0.00101 -0.01696 D126 -0.02667 -0.00002 -0.00046 -0.00024 -0.00070 -0.02736 D127 3.11320 -0.00001 0.00031 -0.00094 -0.00064 3.11255 D128 1.40099 0.00001 0.00255 0.00011 0.00266 1.40366 D129 -0.68714 0.00001 0.00341 0.00028 0.00369 -0.68345 D130 -2.78918 -0.00003 0.00305 -0.00032 0.00273 -2.78646 D131 -1.72979 0.00001 0.00407 0.00030 0.00438 -1.72541 D132 2.46526 0.00001 0.00494 0.00047 0.00541 2.47067 D133 0.36321 -0.00003 0.00457 -0.00013 0.00444 0.36765 D134 0.01996 -0.00001 -0.00205 0.00070 -0.00130 0.01866 D135 -3.09958 -0.00013 0.00678 -0.00197 0.00481 -3.09477 D136 -3.12335 -0.00001 -0.00129 0.00001 -0.00125 -3.12460 D137 0.04029 -0.00013 0.00755 -0.00266 0.00487 0.04516 D138 0.67523 0.00000 -0.00768 -0.00269 -0.01051 0.66472 D139 -1.40750 -0.00008 -0.00708 -0.00353 -0.01074 -1.41824 D140 2.80124 -0.00010 -0.00638 -0.00329 -0.00981 2.79143 D141 -2.48878 0.00012 -0.01669 0.00003 -0.01675 -2.50553 D142 1.71167 0.00004 -0.01608 -0.00081 -0.01698 1.69469 D143 -0.36278 0.00002 -0.01538 -0.00057 -0.01604 -0.37882 D144 -0.88998 0.00010 0.00504 -0.00446 0.00081 -0.88917 D145 -2.94197 0.00008 0.00611 -0.00554 0.00061 -2.94136 D146 1.21034 0.00017 0.00959 -0.00432 0.00523 1.21557 D147 -2.99728 0.00019 0.00075 -0.00085 0.00048 -2.99680 D148 1.23392 0.00017 0.00182 -0.00192 0.00028 1.23420 D149 -0.89696 0.00026 0.00530 -0.00071 0.00490 -0.89205 D150 1.15349 0.00006 0.00306 -0.00478 -0.00148 1.15200 D151 -0.89851 0.00004 0.00413 -0.00586 -0.00168 -0.90018 D152 -3.02938 0.00013 0.00760 -0.00464 0.00295 -3.02643 D153 -0.50398 -0.00008 0.02318 0.00760 0.03072 -0.47326 D154 1.57307 -0.00009 0.02961 0.00927 0.03885 1.61192 D155 -2.64412 0.00002 0.02743 0.00949 0.03701 -2.60710 D156 1.65204 -0.00017 0.02612 0.00518 0.03102 1.68306 D157 -2.55409 -0.00018 0.03255 0.00684 0.03915 -2.51494 D158 -0.48810 -0.00007 0.03037 0.00707 0.03732 -0.45078 D159 -2.52477 0.00002 0.02528 0.00864 0.03392 -2.49084 D160 -0.44771 0.00001 0.03171 0.01031 0.04205 -0.40566 D161 1.61828 0.00012 0.02953 0.01053 0.04022 1.65850 D162 1.53195 -0.00008 0.00102 0.00637 0.00734 1.53929 D163 -2.65849 -0.00003 0.00150 0.00603 0.00751 -2.65098 D164 -0.53441 0.00014 -0.00044 0.00537 0.00495 -0.52946 D165 -0.61179 0.00024 -0.00419 0.01029 0.00619 -0.60561 D166 1.48096 0.00029 -0.00371 0.00995 0.00636 1.48732 D167 -2.67815 0.00046 -0.00565 0.00929 0.00380 -2.67435 D168 -2.72849 0.00009 0.00071 0.01024 0.01096 -2.71752 D169 -0.63573 0.00014 0.00120 0.00989 0.01113 -0.62460 D170 1.48834 0.00031 -0.00074 0.00923 0.00858 1.49691 D171 0.15204 0.00005 0.02838 0.03484 0.06257 0.21461 D172 -1.88832 -0.00015 0.03055 0.03183 0.06170 -1.82662 D173 2.23009 0.00006 0.02490 0.03522 0.05886 2.28895 D174 -2.10176 0.00012 0.03063 0.03228 0.06282 -2.03894 D175 2.10710 0.00012 0.03154 0.03250 0.06378 2.17088 D176 0.01191 0.00009 0.03039 0.03059 0.06099 0.07290 D177 -0.01485 0.00005 0.03141 0.03136 0.06265 0.04780 D178 -2.08917 0.00005 0.03231 0.03158 0.06361 -2.02556 D179 2.09882 0.00003 0.03117 0.02968 0.06082 2.15964 D180 2.09529 -0.00022 0.03507 0.02677 0.06245 2.15774 D181 0.02097 -0.00022 0.03598 0.02699 0.06341 0.08438 D182 -2.07422 -0.00024 0.03483 0.02509 0.06061 -2.01361 D183 0.13464 0.00015 -0.02356 -0.03131 -0.05427 0.08037 D184 2.59106 0.00012 -0.06299 -0.06989 -0.13125 2.45981 D185 0.29503 -0.00001 -0.03218 -0.02256 -0.05476 0.24026 D186 -1.77023 0.00001 -0.03929 -0.02500 -0.06428 -1.83451 D187 2.42251 -0.00009 -0.03589 -0.02559 -0.06160 2.36091 D188 2.41389 -0.00008 -0.02956 -0.02529 -0.05488 2.35901 D189 0.34864 -0.00006 -0.03666 -0.02773 -0.06440 0.28424 D190 -1.74180 -0.00017 -0.03326 -0.02832 -0.06172 -1.80353 D191 -1.79104 0.00004 -0.03114 -0.02257 -0.05358 -1.84461 D192 2.42690 0.00006 -0.03825 -0.02501 -0.06310 2.36380 D193 0.33645 -0.00004 -0.03485 -0.02559 -0.06042 0.27603 D194 2.37281 -0.00017 0.01725 0.00541 0.02265 2.39547 D195 -1.83155 -0.00020 0.01700 0.00489 0.02193 -1.80961 D196 0.25370 -0.00020 0.01646 0.00352 0.02008 0.27378 D197 0.28637 0.00016 0.01674 0.00723 0.02396 0.31033 D198 2.36519 0.00013 0.01649 0.00671 0.02324 2.38843 D199 -1.83275 0.00013 0.01596 0.00534 0.02139 -1.81136 D200 -1.80828 0.00001 0.01635 0.00587 0.02219 -1.78610 D201 0.27054 -0.00002 0.01610 0.00535 0.02147 0.29201 D202 2.35579 -0.00002 0.01557 0.00398 0.01961 2.37540 D203 0.11548 0.00000 -0.02643 -0.01180 -0.03835 0.07712 D204 -1.94469 0.00002 -0.03160 -0.01812 -0.04978 -1.99447 D205 2.22307 -0.00009 -0.03088 -0.01934 -0.05037 2.17269 D206 -1.99359 -0.00013 -0.02846 -0.01522 -0.04369 -2.03728 D207 2.22943 -0.00011 -0.03364 -0.02154 -0.05512 2.17431 D208 0.11400 -0.00022 -0.03292 -0.02276 -0.05571 0.05830 D209 2.21687 -0.00005 -0.02861 -0.01504 -0.04370 2.17316 D210 0.15670 -0.00003 -0.03378 -0.02136 -0.05513 0.10157 D211 -1.95873 -0.00014 -0.03307 -0.02258 -0.05572 -2.01445 D212 2.07692 0.00022 0.00662 0.01168 0.01833 2.09525 D213 -1.10691 0.00006 0.00269 0.00284 0.00553 -1.10137 D214 -0.07325 0.00009 0.00310 0.00856 0.01168 -0.06156 D215 3.02611 -0.00007 -0.00083 -0.00028 -0.00111 3.02500 D216 -2.12745 0.00011 0.00458 0.00899 0.01359 -2.11386 D217 0.97191 -0.00006 0.00065 0.00015 0.00079 0.97270 D218 -0.04426 -0.00016 -0.00384 -0.00749 -0.01135 -0.05560 D219 3.08859 -0.00020 -0.00442 -0.00825 -0.01270 3.07589 D220 3.14154 0.00001 0.00022 0.00171 0.00192 -3.13973 D221 -0.00880 -0.00003 -0.00037 0.00095 0.00056 -0.00823 D222 0.06803 0.00012 0.00656 0.00215 0.00878 0.07680 D223 -3.09369 0.00028 0.00406 0.01100 0.01513 -3.07856 D224 -3.11436 -0.00004 0.00273 -0.00641 -0.00366 -3.11802 D225 0.00711 0.00012 0.00022 0.00244 0.00270 0.00981 D226 0.00066 -0.00005 -0.00011 -0.00250 -0.00262 -0.00196 D227 3.14114 -0.00004 0.00110 -0.00260 -0.00149 3.13965 D228 3.13347 -0.00009 -0.00069 -0.00328 -0.00398 3.12949 D229 -0.00923 -0.00008 0.00052 -0.00337 -0.00286 -0.01209 D230 3.13732 0.00009 0.00000 0.00319 0.00320 3.14052 D231 0.00946 0.00004 0.00075 0.00074 0.00150 0.01096 D232 -0.00317 0.00008 -0.00120 0.00329 0.00208 -0.00109 D233 -3.13103 0.00003 -0.00045 0.00083 0.00038 -3.13065 D234 2.21951 0.00001 0.00134 -0.00095 0.00038 2.21989 D235 0.12277 -0.00006 0.00143 -0.00156 -0.00013 0.12263 D236 -1.97520 -0.00001 0.00096 -0.00093 0.00003 -1.97518 D237 -0.92322 0.00002 0.00259 -0.00105 0.00154 -0.92168 D238 -3.01996 -0.00005 0.00268 -0.00166 0.00102 -3.01894 D239 1.16525 0.00000 0.00220 -0.00102 0.00118 1.16643 D240 -0.01106 0.00005 -0.00088 0.00255 0.00167 -0.00939 D241 3.10311 0.00005 -0.00311 0.00297 -0.00014 3.10297 D242 -3.13896 0.00001 -0.00013 0.00010 -0.00003 -3.13899 D243 -0.02478 0.00001 -0.00237 0.00053 -0.00184 -0.02662 D244 3.12351 0.00003 -0.00217 0.00496 0.00279 3.12630 D245 0.00259 -0.00013 0.00038 -0.00410 -0.00375 -0.00116 D246 0.00839 0.00003 0.00001 0.00457 0.00460 0.01299 D247 -3.11252 -0.00013 0.00255 -0.00448 -0.00195 -3.11447 D248 -2.07580 0.00000 0.00256 0.00194 0.00451 -2.07130 D249 2.14499 -0.00004 0.00256 0.00107 0.00362 2.14862 D250 0.02976 0.00004 0.00170 0.00198 0.00369 0.03345 D251 1.03812 0.00000 0.00030 0.00236 0.00266 1.04078 D252 -1.02427 -0.00004 0.00030 0.00149 0.00178 -1.02249 D253 -3.13950 0.00004 -0.00056 0.00240 0.00184 -3.13766 D254 -1.04670 0.00005 0.00000 -0.00115 -0.00129 -1.04800 D255 1.01340 0.00006 -0.00082 -0.00117 -0.00213 1.01127 D256 -3.14029 0.00005 0.00049 -0.00129 -0.00095 -3.14124 D257 1.11906 0.00008 0.00005 0.00375 0.00376 1.12281 D258 -3.10402 0.00009 -0.00077 0.00373 0.00292 -3.10110 D259 -0.97453 0.00009 0.00055 0.00361 0.00411 -0.97043 D260 -3.13901 -0.00008 -0.00075 0.00468 0.00411 -3.13490 D261 -1.07891 -0.00007 -0.00157 0.00467 0.00328 -1.07563 D262 1.05058 -0.00008 -0.00026 0.00454 0.00446 1.05505 D263 -0.07752 -0.00022 -0.00578 -0.02527 -0.03175 -0.10926 D264 3.06571 -0.00029 -0.00875 -0.02364 -0.03345 3.03226 D265 2.07339 -0.00008 -0.00381 -0.02906 -0.03296 2.04043 D266 -1.06657 -0.00016 -0.00678 -0.02742 -0.03466 -1.10123 D267 -2.15851 -0.00020 -0.00444 -0.02806 -0.03254 -2.19104 D268 0.98472 -0.00028 -0.00741 -0.02642 -0.03424 0.95048 D269 3.04624 -0.00027 -0.00001 -0.00009 -0.00069 3.04555 D270 0.19832 0.00040 0.03177 0.02918 0.06204 0.26036 D271 -0.23175 -0.00017 0.00329 0.00692 0.01021 -0.22154 D272 -3.07968 0.00050 0.03507 0.03620 0.07294 -3.00674 D273 -1.62215 0.00007 -0.00340 0.00408 0.00049 -1.62166 D274 1.81311 0.00074 0.02838 0.03336 0.06322 1.87633 D275 1.28220 0.00009 0.00773 0.01024 0.01771 1.29992 D276 -1.56572 0.00076 0.03951 0.03952 0.08045 -1.48528 D277 -2.51504 0.00002 0.02246 0.03468 0.05490 -2.46014 D278 -0.10771 -0.00025 -0.02101 -0.00830 -0.02986 -0.13757 D279 0.62484 0.00010 0.02559 0.03296 0.05669 0.68153 D280 3.03217 -0.00017 -0.01788 -0.01001 -0.02807 3.00410 D281 3.11259 0.00018 -0.00828 0.00569 -0.00239 3.11020 D282 -0.02732 0.00011 -0.01133 0.00738 -0.00414 -0.03146 D283 1.02655 0.00016 0.01362 0.00512 0.01874 1.04529 D284 3.11252 0.00004 0.01339 0.00444 0.01784 3.13036 D285 -1.08909 0.00022 0.01301 0.00498 0.01799 -1.07109 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.396791 0.001800 NO RMS Displacement 0.050288 0.001200 NO Predicted change in Energy=-3.593149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 00:43:42 2015, MaxMem= 5426380800 cpu: 6.1 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.80D-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 8 0 -1.312911 -0.127120 1.576946 2 7 0 1.090396 0.955353 -1.318529 3 7 0 -1.715787 1.300942 -0.986002 4 8 0 1.347054 -0.556614 0.950753 5 8 0 -0.685520 -1.345541 -0.790793 6 6 0 2.431580 -1.072817 0.398186 7 6 0 3.343368 -1.769482 1.225878 8 6 0 4.504614 -2.296455 0.676068 9 1 0 5.191985 -2.835544 1.326962 10 6 0 4.820206 -2.159073 -0.680826 11 6 0 3.921030 -1.460617 -1.479072 12 1 0 4.142738 -1.322561 -2.537091 13 6 0 2.733472 -0.927102 -0.969700 14 6 0 3.016069 -1.917737 2.686591 15 1 0 2.926478 -0.938606 3.173307 16 1 0 3.786434 -2.493811 3.208933 17 6 0 0.284667 1.612534 -2.391449 18 6 0 -0.975477 2.272221 -1.827668 19 1 0 2.051509 -2.420375 2.823405 20 6 0 6.080646 -2.761319 -1.252621 21 1 0 5.957866 -3.833188 -1.453223 22 1 0 6.923057 -2.656940 -0.559840 23 1 0 6.359075 -2.280774 -2.196276 24 6 0 1.784101 -0.236441 -1.915635 25 1 0 0.994444 -0.925844 -2.229608 26 1 0 2.336015 0.085078 -2.809237 27 6 0 2.125746 1.964729 -0.909591 28 1 0 3.049460 1.431351 -0.682890 29 1 0 1.801649 2.454586 0.004605 30 6 0 2.279901 2.977038 -2.060796 31 1 0 3.285626 2.951913 -2.487568 32 1 0 2.112038 3.992632 -1.690584 33 6 0 1.224809 2.587923 -3.110766 34 1 0 1.690978 2.094791 -3.968301 35 1 0 0.680940 3.453085 -3.500629 36 1 0 -0.034592 0.823858 -3.076176 37 1 0 -1.603096 2.541738 -2.694038 38 6 0 -0.809844 3.518367 -0.952941 39 1 0 0.096598 3.460961 -0.350543 40 1 0 -0.745047 4.420057 -1.567677 41 6 0 -2.048171 3.514099 -0.037603 42 1 0 -1.779331 3.768482 0.991063 43 1 0 -2.784239 4.251717 -0.367645 44 6 0 -2.641237 2.094748 -0.140143 45 1 0 -3.628410 2.128352 -0.616657 46 1 0 -2.754460 1.591437 0.820710 47 6 0 -2.477580 0.368030 -1.870508 48 1 0 -3.309879 0.922297 -2.327333 49 1 0 -1.801222 0.069526 -2.675747 50 6 0 -2.958646 -0.876892 -1.194297 51 6 0 -4.302527 -1.230389 -1.097985 52 1 0 -5.062378 -0.552777 -1.486050 53 6 0 -4.682156 -2.442001 -0.523667 54 6 0 -3.670922 -3.288193 -0.051527 55 1 0 -3.951226 -4.238836 0.401208 56 6 0 -2.319494 -2.960133 -0.123216 57 6 0 -1.962608 -1.730652 -0.705514 58 6 0 -6.134418 -2.839691 -0.409071 59 1 0 -6.312191 -3.832736 -0.838077 60 1 0 -6.782641 -2.130029 -0.933174 61 1 0 -6.460237 -2.877038 0.637698 62 6 0 -1.242340 -3.852164 0.429697 63 1 0 -0.686553 -3.333952 1.219935 64 1 0 -0.512431 -4.121999 -0.341552 65 1 0 -1.665073 -4.772146 0.845706 66 6 0 -1.132682 0.540591 2.756927 67 6 0 -0.465955 -0.322011 3.838095 68 1 0 -1.108507 -1.186514 4.024416 69 1 0 0.501438 -0.678737 3.470994 70 1 0 -0.329848 0.227658 4.775110 71 13 0 -0.172596 0.101379 0.186962 72 1 0 -2.088887 0.929457 3.154076 73 6 0 -0.274600 1.754268 2.451776 74 8 0 0.198808 1.889719 1.327364 75 8 0 -0.069397 2.620677 3.409790 76 6 0 0.777211 3.742744 3.115510 77 1 0 0.356953 4.323852 2.291761 78 1 0 0.801542 4.330916 4.030635 79 1 0 1.778049 3.392963 2.853346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1249403 0.0917610 0.0796150 Leave Link 202 at Sat May 16 00:43:42 2015, MaxMem= 5426380800 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5167.0965658289 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0921007745 Hartrees. Nuclear repulsion after empirical dispersion term = 5167.0044650544 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4526 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.95D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 329 GePol: Fraction of low-weight points (<1% of avg) = 7.27% GePol: Cavity surface area = 580.753 Ang**2 GePol: Cavity volume = 722.131 Ang**3 Leave Link 301 at Sat May 16 00:43:43 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 687 691 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 00:43:44 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 00:43:45 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) 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= -1818.00386164294 Leave Link 401 at Sat May 16 00:43:58 2015, MaxMem= 5426380800 cpu: 154.8 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.82297333609 DIIS: error= 2.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.82297333609 IErMin= 1 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 GapD= 0.329 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.81D-04 MaxDP=4.13D-02 OVMax= 2.01D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.69D-04 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84489618259 Delta-E= -0.021922846497 Rises=F Damp=F DIIS: error= 7.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84489618259 IErMin= 2 ErrMin= 7.15D-04 ErrMax= 7.15D-04 EMaxC= 1.00D-01 BMatC= 5.69D-04 BMatP= 1.35D-02 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.15D-03 Coeff-Com: -0.178D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.176D+00 0.118D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=9.03D-03 DE=-2.19D-02 OVMax= 6.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 5.69D-05 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84617218578 Delta-E= -0.001276003191 Rises=F Damp=F DIIS: error= 2.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84617218578 IErMin= 3 ErrMin= 2.83D-04 ErrMax= 2.83D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 5.69D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.83D-03 Coeff-Com: -0.840D-01 0.460D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.838D-01 0.458D+00 0.625D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=1.65D-03 DE=-1.28D-03 OVMax= 2.07D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 1.00D+00 1.19D+00 9.56D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84627885964 Delta-E= -0.000106673861 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84627885964 IErMin= 4 ErrMin= 1.18D-04 ErrMax= 1.18D-04 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: 0.891D-02-0.102D+00 0.272D+00 0.821D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.890D-02-0.102D+00 0.272D+00 0.821D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=9.05D-04 DE=-1.07D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.27D-06 CP: 1.00D+00 1.20D+00 1.10D+00 9.41D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630551706 Delta-E= -0.000026657417 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84630551706 IErMin= 5 ErrMin= 3.56D-05 ErrMax= 3.56D-05 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-02-0.580D-01 0.707D-01 0.290D+00 0.690D+00 Coeff: 0.687D-02-0.580D-01 0.707D-01 0.290D+00 0.690D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=1.95D-04 DE=-2.67D-05 OVMax= 2.63D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.05D-06 CP: 1.00D+00 1.20D+00 1.12D+00 9.73D-01 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630685138 Delta-E= -0.000001334321 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84630685138 IErMin= 6 ErrMin= 2.04D-05 ErrMax= 2.04D-05 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.681D-02-0.241D-01-0.364D-01 0.333D+00 0.732D+00 Coeff: 0.142D-02-0.681D-02-0.241D-01-0.364D-01 0.333D+00 0.732D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.57D-04 DE=-1.33D-06 OVMax= 2.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.63D-07 CP: 1.00D+00 1.20D+00 1.13D+00 9.89D-01 1.14D+00 CP: 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630724632 Delta-E= -0.000000394938 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84630724632 IErMin= 7 ErrMin= 6.31D-06 ErrMax= 6.31D-06 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-03 0.525D-02-0.182D-01-0.517D-01 0.313D-01 0.278D+00 Coeff-Com: 0.756D+00 Coeff: -0.366D-03 0.525D-02-0.182D-01-0.517D-01 0.313D-01 0.278D+00 Coeff: 0.756D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.80D-07 MaxDP=2.97D-05 DE=-3.95D-07 OVMax= 8.48D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 1.00D+00 1.20D+00 1.13D+00 9.93D-01 1.19D+00 CP: 1.17D+00 9.94D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630729211 Delta-E= -0.000000045794 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84630729211 IErMin= 8 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03 0.296D-02-0.311D-02-0.133D-01-0.357D-01 0.171D-03 Coeff-Com: 0.271D+00 0.779D+00 Coeff: -0.335D-03 0.296D-02-0.311D-02-0.133D-01-0.357D-01 0.171D-03 Coeff: 0.271D+00 0.779D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=2.47D-05 DE=-4.58D-08 OVMax= 3.67D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.20D+00 1.13D+00 9.92D-01 1.20D+00 CP: 1.21D+00 1.08D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630729829 Delta-E= -0.000000006184 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84630729829 IErMin= 9 ErrMin= 6.57D-07 ErrMax= 6.57D-07 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 3.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-04 0.389D-03 0.943D-03 0.124D-02-0.156D-01-0.302D-01 Coeff-Com: 0.858D-02 0.259D+00 0.776D+00 Coeff: -0.683D-04 0.389D-03 0.943D-03 0.124D-02-0.156D-01-0.302D-01 Coeff: 0.858D-02 0.259D+00 0.776D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=6.86D-06 DE=-6.18D-09 OVMax= 1.38D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.30D-08 CP: 1.00D+00 1.20D+00 1.13D+00 9.91D-01 1.20D+00 CP: 1.21D+00 1.11D+00 1.28D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630729901 Delta-E= -0.000000000715 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84630729901 IErMin=10 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 4.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.319D-04-0.385D-03 0.971D-03 0.295D-02-0.210D-03-0.130D-01 Coeff-Com: -0.465D-01-0.350D-01 0.331D+00 0.760D+00 Coeff: 0.319D-04-0.385D-03 0.971D-03 0.295D-02-0.210D-03-0.130D-01 Coeff: -0.465D-01-0.350D-01 0.331D+00 0.760D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=5.73D-06 DE=-7.15D-10 OVMax= 6.57D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.20D+00 1.13D+00 9.91D-01 1.20D+00 CP: 1.22D+00 1.12D+00 1.34D+00 1.27D+00 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630729928 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 6.31D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.84630729928 IErMin=11 ErrMin= 6.31D-08 ErrMax= 6.31D-08 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 9.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.129D-03 0.166D-03 0.615D-03 0.127D-02-0.539D-03 Coeff-Com: -0.122D-01-0.304D-01 0.158D-01 0.179D+00 0.846D+00 Coeff: 0.136D-04-0.129D-03 0.166D-03 0.615D-03 0.127D-02-0.539D-03 Coeff: -0.122D-01-0.304D-01 0.158D-01 0.179D+00 0.846D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=1.35D-06 DE=-2.70D-10 OVMax= 1.81D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.44D-09 CP: 1.00D+00 1.20D+00 1.13D+00 9.91D-01 1.20D+00 CP: 1.22D+00 1.12D+00 1.36D+00 1.32D+00 1.20D+00 CP: 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630729923 Delta-E= 0.000000000050 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1895.84630729928 IErMin=12 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 4.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-06 0.160D-04-0.926D-04-0.251D-03 0.459D-03 0.187D-02 Coeff-Com: 0.321D-02-0.479D-02-0.470D-01-0.604D-01 0.287D+00 0.820D+00 Coeff: -0.249D-06 0.160D-04-0.926D-04-0.251D-03 0.459D-03 0.187D-02 Coeff: 0.321D-02-0.479D-02-0.470D-01-0.604D-01 0.287D+00 0.820D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.65D-09 MaxDP=1.20D-06 DE= 5.00D-11 OVMax= 6.65D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 2.14D-09 CP: 1.00D+00 1.20D+00 1.13D+00 9.91D-01 1.20D+00 CP: 1.22D+00 1.12D+00 1.36D+00 1.33D+00 1.25D+00 CP: 1.31D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84630729927 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1895.84630729928 IErMin=13 ErrMin= 1.00D-08 ErrMax= 1.00D-08 EMaxC= 1.00D-01 BMatC= 1.59D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-05 0.213D-04-0.548D-04-0.167D-03 0.209D-04 0.769D-03 Coeff-Com: 0.269D-02 0.191D-02-0.199D-01-0.445D-01 0.888D-02 0.327D+00 Coeff-Com: 0.724D+00 Coeff: -0.167D-05 0.213D-04-0.548D-04-0.167D-03 0.209D-04 0.769D-03 Coeff: 0.269D-02 0.191D-02-0.199D-01-0.445D-01 0.888D-02 0.327D+00 Coeff: 0.724D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=2.22D-07 DE=-4.64D-11 OVMax= 1.55D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84630730 A.U. after 13 cycles Convg = 0.1871D-08 -V/T = 2.0049 KE= 1.886565996810D+03 PE=-1.476876219214D+04 EE= 5.819345422975D+03 Leave Link 502 at Sat May 16 00:57:18 2015, MaxMem= 5426380800 cpu: 9550.8 (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 Sat May 16 00:57:49 2015, MaxMem= 5426380800 cpu: 369.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 00:57:49 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 Sat May 16 01:04:02 2015, MaxMem= 5426380800 cpu: 4479.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.88256832D-01 4.39929609D+00-7.37291321D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002437515 -0.000637437 0.000132343 2 7 0.000612440 0.001270967 -0.003289190 3 7 0.001408562 -0.000850680 -0.002860677 4 8 -0.000988159 0.000480387 -0.000490217 5 8 0.000412888 0.000144559 0.000239151 6 6 0.001087289 -0.000315422 0.000275509 7 6 -0.000391800 0.000283102 0.000161195 8 6 -0.000044454 -0.000195084 -0.000336871 9 1 0.000092389 0.000074324 0.000038825 10 6 -0.000011737 0.000012986 0.000135851 11 6 0.000038508 0.000226192 0.000185650 12 1 -0.000034551 -0.000057162 0.000002833 13 6 0.000222010 -0.000185570 -0.000878098 14 6 0.000230265 0.000012540 -0.000056303 15 1 0.000116934 -0.000082534 -0.000009779 16 1 -0.000005084 0.000010876 -0.000024992 17 6 0.000785064 -0.000627691 0.000602555 18 6 -0.001055277 0.000159133 -0.000212141 19 1 0.000077962 -0.000179240 -0.000056500 20 6 -0.000005765 -0.000046881 0.000168032 21 1 -0.000013801 -0.000004869 -0.000044294 22 1 0.000010901 0.000040323 -0.000030179 23 1 -0.000005969 -0.000024450 -0.000041142 24 6 -0.000435707 -0.000328682 0.000362951 25 1 0.000108184 0.000307759 0.000209521 26 1 -0.000000128 -0.000005104 -0.000051418 27 6 -0.001584479 -0.001057434 0.001118631 28 1 0.000316057 0.000201536 0.000054932 29 1 0.000174529 -0.001142294 0.000404679 30 6 0.000659341 0.000524718 -0.000469078 31 1 0.000009580 -0.000184889 0.000104490 32 1 0.000014996 -0.000026853 -0.000175385 33 6 -0.000085446 0.000490415 -0.000058925 34 1 0.000230068 -0.000280326 0.000258711 35 1 -0.000075568 0.000007150 -0.000009049 36 1 -0.000108138 0.000011918 -0.000124878 37 1 -0.000024510 0.000056142 0.000262678 38 6 0.000606148 0.000360269 0.000834325 39 1 -0.001110324 0.000363560 -0.000454883 40 1 -0.000163110 -0.000119733 -0.000017272 41 6 0.000060487 0.000092204 -0.000596576 42 1 -0.000160535 -0.000069952 -0.000078657 43 1 -0.000066834 0.000075765 0.000025908 44 6 0.000380755 0.000185247 0.001825038 45 1 0.000056214 0.000023646 -0.000253827 46 1 -0.000492790 0.000096281 -0.000334308 47 6 0.000397666 0.000807121 0.000760433 48 1 -0.000089695 -0.000029610 0.000170286 49 1 -0.000074439 -0.000085584 -0.000124687 50 6 -0.000420512 -0.000055465 0.000257499 51 6 -0.000013805 -0.000096563 -0.000049408 52 1 0.000065269 0.000064241 -0.000025625 53 6 -0.000156096 0.000040478 -0.000153690 54 6 -0.000013486 0.000008087 0.000050197 55 1 -0.000006217 0.000015220 -0.000014004 56 6 0.000071549 0.000401089 -0.000157821 57 6 0.000276428 -0.000745773 0.000448046 58 6 0.000130195 -0.000049795 -0.000027619 59 1 -0.000010970 -0.000000367 -0.000003817 60 1 -0.000045156 0.000032127 0.000080268 61 1 0.000025366 0.000014081 -0.000010697 62 6 -0.000156325 0.000206239 0.000040720 63 1 0.000063556 -0.000061812 0.000036787 64 1 0.000050786 0.000004764 -0.000102767 65 1 0.000032532 -0.000016809 0.000021399 66 6 0.000021781 -0.000137253 0.000627689 67 6 0.000549011 -0.000138916 0.000217777 68 1 -0.000005870 -0.000133233 0.000036502 69 1 -0.000658930 0.000179074 0.000199303 70 1 -0.000087636 0.000119550 0.000079547 71 13 0.000740949 0.000991444 0.001105605 72 1 0.000212014 -0.000307201 -0.000115740 73 6 0.002305198 0.000415817 -0.002472799 74 8 -0.001284554 -0.000941011 0.001652274 75 8 -0.000555641 0.000185982 0.001240727 76 6 0.000285091 -0.000028884 -0.000010008 77 1 -0.000004586 0.000041316 -0.000005155 78 1 0.000018862 0.000120173 -0.000128608 79 1 -0.000072227 0.000091760 -0.000071780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289190 RMS 0.000577743 Leave Link 716 at Sat May 16 01:04:02 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001962632 RMS 0.000271795 Search for a local minimum. Step number 12 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27180D-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 DE= -3.09D-04 DEPred=-3.59D-04 R= 8.59D-01 SS= 1.41D+00 RLast= 5.41D-01 DXNew= 3.5718D+00 1.6242D+00 Trust test= 8.59D-01 RLast= 5.41D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00311 0.00398 0.00543 0.00641 Eigenvalues --- 0.00644 0.00711 0.00712 0.00833 0.00967 Eigenvalues --- 0.00989 0.01133 0.01227 0.01387 0.01458 Eigenvalues --- 0.01488 0.01518 0.01527 0.01569 0.01579 Eigenvalues --- 0.01636 0.01780 0.01867 0.02020 0.02074 Eigenvalues --- 0.02085 0.02125 0.02133 0.02140 0.02145 Eigenvalues --- 0.02159 0.02168 0.02172 0.02179 0.02185 Eigenvalues --- 0.02253 0.02298 0.02431 0.02560 0.02741 Eigenvalues --- 0.03154 0.03434 0.03754 0.03878 0.04034 Eigenvalues --- 0.04108 0.04269 0.04299 0.04504 0.04637 Eigenvalues --- 0.04748 0.04916 0.04931 0.05024 0.05166 Eigenvalues --- 0.05222 0.05256 0.05456 0.05531 0.05541 Eigenvalues --- 0.05606 0.05650 0.05776 0.05803 0.05876 Eigenvalues --- 0.05920 0.05983 0.06193 0.06425 0.06790 Eigenvalues --- 0.07077 0.07080 0.07081 0.07093 0.07104 Eigenvalues --- 0.07114 0.07117 0.07126 0.07155 0.07201 Eigenvalues --- 0.07223 0.07253 0.07299 0.07409 0.07459 Eigenvalues --- 0.07706 0.07971 0.08055 0.08543 0.08848 Eigenvalues --- 0.09208 0.09464 0.09517 0.09789 0.10220 Eigenvalues --- 0.10353 0.10547 0.10748 0.10893 0.11384 Eigenvalues --- 0.11765 0.11931 0.13031 0.14109 0.14471 Eigenvalues --- 0.15630 0.15969 0.15987 0.15997 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 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16022 0.16062 0.16130 0.16656 0.16916 Eigenvalues --- 0.18218 0.19217 0.19791 0.20451 0.21292 Eigenvalues --- 0.23089 0.23470 0.23479 0.23527 0.23583 Eigenvalues --- 0.24210 0.24869 0.24939 0.24982 0.24997 Eigenvalues --- 0.25000 0.25007 0.25090 0.25132 0.25513 Eigenvalues --- 0.25794 0.25970 0.26669 0.27280 0.27548 Eigenvalues --- 0.27660 0.28682 0.28879 0.28997 0.29280 Eigenvalues --- 0.29604 0.30374 0.30561 0.30928 0.31103 Eigenvalues --- 0.31165 0.31410 0.31426 0.31945 0.31965 Eigenvalues --- 0.32464 0.32619 0.33369 0.33672 0.33922 Eigenvalues --- 0.33946 0.33975 0.33980 0.34012 0.34029 Eigenvalues --- 0.34053 0.34058 0.34065 0.34111 0.34118 Eigenvalues --- 0.34141 0.34152 0.34181 0.34249 0.34287 Eigenvalues --- 0.34297 0.34308 0.34316 0.34319 0.34344 Eigenvalues --- 0.34375 0.34414 0.34451 0.34532 0.34611 Eigenvalues --- 0.34687 0.34759 0.34864 0.34871 0.34889 Eigenvalues --- 0.34903 0.34916 0.35303 0.37205 0.37231 Eigenvalues --- 0.37249 0.37394 0.38978 0.39242 0.40201 Eigenvalues --- 0.41480 0.41679 0.42033 0.42101 0.44005 Eigenvalues --- 0.44136 0.45154 0.45448 0.46520 0.46577 Eigenvalues --- 0.46847 0.47125 0.54178 0.55530 0.58608 Eigenvalues --- 0.86954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.19338145D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80862 0.30668 -0.47765 0.24924 0.11311 Iteration 1 RMS(Cart)= 0.02197091 RMS(Int)= 0.00037194 Iteration 2 RMS(Cart)= 0.00028743 RMS(Int)= 0.00034961 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00034961 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58463 0.00090 -0.00009 0.00148 0.00203 2.58666 R2 3.42483 0.00196 0.00098 0.00821 0.01010 3.43493 R3 2.82338 -0.00058 -0.00262 -0.00041 -0.00226 2.82112 R4 2.83971 -0.00031 -0.00130 -0.00005 -0.00133 2.83838 R5 2.83964 -0.00078 -0.00122 -0.00091 -0.00069 2.83895 R6 4.04901 0.00098 0.01669 -0.00025 0.01739 4.06640 R7 2.80282 -0.00002 -0.00076 -0.00028 -0.00139 2.80143 R8 2.80423 0.00089 0.00088 0.00213 0.00305 2.80728 R9 2.82386 -0.00091 -0.00153 -0.00207 -0.00357 2.82029 R10 4.30768 0.00058 -0.00038 0.00290 0.00233 4.31001 R11 2.49844 0.00130 -0.00008 0.00208 0.00218 2.50061 R12 3.44618 0.00003 -0.00587 0.00377 -0.00204 3.44414 R13 2.52583 -0.00018 -0.00118 -0.00026 -0.00149 2.52434 R14 3.43944 -0.00053 -0.00210 -0.00140 -0.00349 3.43595 R15 2.67366 0.00020 -0.00037 0.00058 0.00022 2.67388 R16 2.66142 0.00046 -0.00005 0.00122 0.00139 2.66281 R17 2.62426 0.00014 0.00017 0.00017 0.00034 2.62460 R18 2.84263 -0.00018 -0.00003 -0.00035 -0.00038 2.84225 R19 2.05864 0.00003 0.00006 0.00006 0.00012 2.05876 R20 2.64537 -0.00033 0.00005 -0.00066 -0.00062 2.64475 R21 2.62771 -0.00016 0.00014 -0.00041 -0.00028 2.62743 R22 2.85240 -0.00002 -0.00004 -0.00006 -0.00010 2.85230 R23 2.05938 -0.00002 -0.00004 -0.00005 -0.00009 2.05930 R24 2.64183 -0.00016 -0.00024 -0.00018 -0.00042 2.64141 R25 2.84911 -0.00021 -0.00040 -0.00044 -0.00079 2.84832 R26 2.07321 -0.00008 -0.00007 -0.00010 -0.00017 2.07303 R27 2.06851 -0.00002 0.00002 -0.00008 -0.00007 2.06844 R28 2.07159 0.00000 -0.00005 0.00004 -0.00001 2.07158 R29 2.89134 0.00090 0.00124 0.00076 0.00171 2.89305 R30 2.89854 0.00025 0.00015 0.00066 0.00038 2.89892 R31 2.06386 0.00012 -0.00010 0.00057 0.00047 2.06433 R32 2.08482 -0.00016 -0.00055 -0.00005 -0.00060 2.08422 R33 2.89410 0.00061 0.00071 0.00087 0.00154 2.89564 R34 2.07373 0.00002 0.00002 0.00006 0.00008 2.07381 R35 2.07052 -0.00001 0.00000 -0.00002 -0.00003 2.07049 R36 2.06917 0.00002 0.00008 0.00000 0.00008 2.06925 R37 2.06786 -0.00033 0.00035 -0.00120 -0.00085 2.06701 R38 2.07570 0.00004 0.00035 -0.00004 0.00032 2.07601 R39 2.06070 0.00016 -0.00003 0.00033 0.00029 2.06099 R40 2.05342 -0.00011 -0.00148 0.00050 -0.00098 2.05244 R41 2.91153 0.00064 0.00086 0.00051 0.00146 2.91299 R42 4.06966 -0.00031 -0.01314 -0.01506 -0.02896 4.04070 R43 2.06512 -0.00003 -0.00019 0.00002 -0.00016 2.06496 R44 2.06721 -0.00011 -0.00036 0.00011 -0.00025 2.06697 R45 2.90740 0.00013 -0.00163 0.00121 -0.00099 2.90641 R46 2.06652 -0.00002 0.00027 -0.00013 0.00013 2.06665 R47 2.06689 0.00004 0.00024 -0.00009 0.00015 2.06704 R48 2.05956 -0.00122 -0.00080 -0.00099 -0.00179 2.05776 R49 2.06590 -0.00011 -0.00005 -0.00038 -0.00043 2.06547 R50 2.91000 -0.00031 -0.00041 -0.00092 -0.00136 2.90865 R51 2.06589 -0.00013 0.00044 -0.00030 0.00014 2.06603 R52 2.06561 0.00010 0.00011 0.00023 0.00035 2.06595 R53 2.91337 -0.00031 -0.00074 -0.00025 -0.00095 2.91241 R54 2.07242 0.00006 0.00054 -0.00023 0.00031 2.07273 R55 2.06091 -0.00027 -0.00059 -0.00033 -0.00092 2.05999 R56 2.07751 -0.00001 0.00012 -0.00006 0.00006 2.07758 R57 2.06575 0.00007 -0.00002 0.00056 0.00054 2.06629 R58 2.82735 0.00036 0.00029 0.00097 0.00121 2.82856 R59 2.63225 -0.00002 0.00023 -0.00004 0.00020 2.63246 R60 2.64555 0.00016 0.00047 0.00027 0.00063 2.64619 R61 2.05896 0.00000 0.00002 0.00001 0.00003 2.05898 R62 2.63342 -0.00001 -0.00022 -0.00004 -0.00027 2.63315 R63 2.64666 0.00003 0.00033 -0.00008 0.00023 2.64690 R64 2.85365 -0.00009 -0.00002 -0.00031 -0.00033 2.85332 R65 2.05907 -0.00001 -0.00003 -0.00001 -0.00004 2.05903 R66 2.63149 0.00003 -0.00008 0.00001 -0.00007 2.63141 R67 2.65778 -0.00055 0.00021 -0.00094 -0.00073 2.65705 R68 2.84194 -0.00008 -0.00011 -0.00011 -0.00022 2.84173 R69 2.07163 0.00001 0.00003 0.00000 0.00003 2.07166 R70 2.06880 0.00001 -0.00005 0.00006 0.00001 2.06880 R71 2.07292 -0.00001 0.00000 -0.00002 -0.00002 2.07289 R72 2.07175 0.00004 -0.00008 0.00014 0.00006 2.07180 R73 2.07044 0.00011 0.00008 0.00027 0.00034 2.07078 R74 2.06848 0.00001 0.00004 -0.00001 0.00003 2.06851 R75 2.90153 0.00022 -0.00015 0.00087 0.00071 2.90225 R76 2.09007 -0.00033 0.00014 -0.00039 -0.00024 2.08982 R77 2.86743 0.00071 0.00131 0.00079 0.00199 2.86941 R78 2.06573 0.00011 0.00001 0.00023 0.00024 2.06598 R79 2.06825 -0.00071 0.00012 -0.00165 -0.00154 2.06671 R80 2.06893 0.00011 -0.00035 0.00047 0.00011 2.06905 R81 4.06911 -0.00032 0.00629 -0.01079 -0.00584 4.06327 R82 2.31964 -0.00176 -0.00174 -0.00066 -0.00316 2.31648 R83 2.47154 0.00100 0.00213 -0.00039 0.00173 2.47328 R84 2.71383 0.00035 -0.00015 0.00120 0.00105 2.71489 R85 2.06393 0.00004 -0.00012 0.00028 0.00016 2.06409 R86 2.05624 -0.00007 -0.00045 0.00024 -0.00022 2.05602 R87 2.06383 -0.00007 -0.00058 0.00014 -0.00044 2.06339 A1 2.11439 -0.00067 0.00614 -0.00508 0.00370 2.11809 A2 1.88858 -0.00024 0.00277 -0.00042 0.00239 1.89096 A3 1.84579 0.00055 0.00166 0.00181 0.00355 1.84933 A4 1.94121 0.00005 0.00504 0.00246 0.00697 1.94818 A5 1.89949 0.00003 0.00639 -0.00103 0.00536 1.90485 A6 1.80823 0.00031 -0.00746 0.00354 -0.00389 1.80434 A7 2.07447 -0.00071 -0.00771 -0.00616 -0.01334 2.06113 A8 1.85922 -0.00027 -0.00103 -0.00018 -0.00127 1.85795 A9 1.90434 0.00029 0.00243 0.00226 0.00461 1.90895 A10 1.87413 0.00028 0.00559 0.00170 0.00748 1.88161 A11 1.93203 -0.00031 -0.00262 -0.00193 -0.00452 1.92751 A12 1.99368 0.00017 -0.00243 -0.00160 -0.00405 1.98963 A13 1.89776 -0.00012 -0.00152 0.00006 -0.00146 1.89630 A14 2.27757 0.00030 0.00613 -0.00047 0.00579 2.28336 A15 2.05335 -0.00020 0.00309 0.00166 0.00480 2.05815 A16 2.06734 0.00063 0.00104 0.00095 0.00184 2.06918 A17 2.14286 -0.00031 -0.00172 0.00052 -0.00098 2.14188 A18 2.07259 -0.00032 0.00068 -0.00148 -0.00088 2.07171 A19 2.08763 -0.00005 -0.00083 0.00036 -0.00044 2.08719 A20 2.06733 0.00080 0.00042 0.00239 0.00279 2.07012 A21 2.12822 -0.00075 0.00042 -0.00275 -0.00235 2.12587 A22 2.07015 -0.00008 -0.00008 -0.00026 -0.00035 2.06979 A23 2.13535 0.00020 0.00035 0.00061 0.00098 2.13633 A24 2.07769 -0.00012 -0.00027 -0.00035 -0.00063 2.07706 A25 2.04874 -0.00003 0.00023 -0.00042 -0.00019 2.04855 A26 2.11331 -0.00004 -0.00021 0.00006 -0.00016 2.11314 A27 2.12108 0.00007 -0.00002 0.00037 0.00035 2.12142 A28 2.08221 -0.00003 0.00018 -0.00008 0.00009 2.08230 A29 2.13156 0.00005 -0.00054 0.00019 -0.00033 2.13123 A30 2.06942 -0.00002 0.00036 -0.00011 0.00024 2.06966 A31 2.09035 0.00015 0.00012 0.00071 0.00083 2.09118 A32 2.11975 0.00001 -0.00250 0.00037 -0.00201 2.11774 A33 2.07273 -0.00016 0.00240 -0.00099 0.00137 2.07410 A34 1.93972 0.00006 -0.00004 0.00092 0.00088 1.94059 A35 1.94134 -0.00008 -0.00018 -0.00073 -0.00091 1.94043 A36 1.93674 -0.00003 -0.00014 -0.00009 -0.00023 1.93651 A37 1.89174 -0.00004 0.00030 -0.00066 -0.00037 1.89138 A38 1.85666 0.00012 0.00008 0.00132 0.00141 1.85807 A39 1.89482 -0.00004 0.00000 -0.00072 -0.00072 1.89409 A40 1.94894 0.00035 -0.00018 0.00137 0.00149 1.95043 A41 1.86078 -0.00027 -0.00060 -0.00133 -0.00164 1.85914 A42 1.86527 -0.00012 0.00075 0.00024 0.00098 1.86625 A43 1.98607 0.00007 0.00243 0.00071 0.00276 1.98883 A44 1.87718 -0.00016 -0.00054 -0.00148 -0.00207 1.87511 A45 1.92236 0.00012 -0.00198 0.00051 -0.00161 1.92076 A46 1.91542 -0.00033 0.00032 -0.00115 -0.00077 1.91465 A47 1.89828 0.00019 -0.00077 0.00059 -0.00043 1.89785 A48 1.83663 -0.00001 -0.00050 -0.00009 -0.00035 1.83628 A49 1.85929 0.00010 0.00137 0.00020 0.00160 1.86089 A50 2.06259 0.00048 0.00005 0.00098 0.00087 2.06347 A51 1.88733 -0.00043 -0.00061 -0.00051 -0.00106 1.88627 A52 1.94501 0.00000 -0.00016 0.00018 0.00002 1.94503 A53 1.94389 0.00003 0.00027 0.00021 0.00048 1.94437 A54 1.94304 0.00000 0.00010 -0.00023 -0.00013 1.94291 A55 1.86990 0.00002 0.00017 0.00027 0.00043 1.87033 A56 1.87505 -0.00004 -0.00034 -0.00030 -0.00063 1.87442 A57 1.88347 -0.00002 -0.00006 -0.00014 -0.00020 1.88327 A58 1.98744 0.00017 -0.00128 0.00054 -0.00062 1.98683 A59 1.85516 -0.00023 -0.00083 0.00023 -0.00052 1.85464 A60 1.89977 0.00001 0.00102 -0.00069 0.00017 1.89994 A61 1.92391 0.00026 0.00017 0.00124 0.00120 1.92511 A62 1.90510 -0.00026 0.00052 -0.00085 -0.00019 1.90492 A63 1.88976 0.00005 0.00045 -0.00051 -0.00004 1.88972 A64 1.88774 0.00023 0.00001 0.00122 0.00131 1.88905 A65 1.90315 0.00006 -0.00040 0.00250 0.00258 1.90573 A66 1.88278 -0.00020 0.00091 -0.00132 -0.00003 1.88275 A67 1.87365 -0.00024 0.00085 -0.00215 -0.00199 1.87166 A68 1.97355 -0.00029 -0.00358 -0.00183 -0.00578 1.96777 A69 1.94150 0.00046 0.00219 0.00176 0.00412 1.94562 A70 2.24017 0.00072 0.01274 -0.00159 0.01150 2.25167 A71 1.94848 -0.00011 -0.00024 -0.00193 -0.00258 1.94590 A72 1.91960 0.00022 0.00150 0.00109 0.00228 1.92188 A73 1.84952 -0.00023 -0.00237 -0.00004 -0.00120 1.84832 A74 1.86997 -0.00002 0.00017 0.00083 0.00121 1.87118 A75 1.93778 0.00014 0.00210 -0.00105 0.00046 1.93824 A76 1.93963 0.00000 -0.00116 0.00111 -0.00019 1.93945 A77 1.83498 0.00003 -0.00176 0.00141 0.00055 1.83553 A78 1.92013 -0.00008 -0.00249 -0.00058 -0.00325 1.91688 A79 1.94485 0.00001 0.00275 -0.00091 0.00152 1.94636 A80 1.93571 -0.00018 -0.00175 -0.00176 -0.00383 1.93188 A81 1.96514 0.00008 0.00154 0.00060 0.00200 1.96714 A82 1.86414 0.00013 0.00146 0.00113 0.00273 1.86687 A83 1.94205 0.00021 -0.00150 0.00283 0.00129 1.94335 A84 1.93517 -0.00013 0.00007 -0.00112 -0.00098 1.93419 A85 1.82376 0.00009 0.00058 -0.00116 -0.00064 1.82313 A86 1.88069 0.00004 0.00196 -0.00049 0.00145 1.88213 A87 1.91784 -0.00013 -0.00169 0.00143 -0.00018 1.91766 A88 1.96513 -0.00008 0.00042 -0.00138 -0.00099 1.96414 A89 1.94004 0.00008 0.00087 0.00090 0.00177 1.94181 A90 1.93924 -0.00002 0.00105 -0.00077 0.00023 1.93948 A91 1.84665 0.00006 -0.00001 -0.00023 -0.00018 1.84646 A92 1.86783 -0.00001 -0.00150 0.00054 -0.00094 1.86689 A93 1.95132 -0.00011 0.00020 -0.00108 -0.00085 1.95047 A94 1.91998 0.00000 -0.00057 0.00063 -0.00001 1.91998 A95 1.86553 0.00018 -0.00069 0.00097 0.00043 1.86597 A96 1.90720 -0.00029 -0.00180 -0.00240 -0.00420 1.90300 A97 1.89660 0.00012 0.00086 0.00228 0.00304 1.89965 A98 1.92513 -0.00018 -0.00056 -0.00161 -0.00227 1.92286 A99 1.98911 0.00021 0.00241 0.00192 0.00435 1.99346 A100 1.87917 -0.00006 -0.00040 -0.00127 -0.00163 1.87753 A101 1.89352 -0.00009 0.00082 -0.00139 -0.00058 1.89294 A102 1.86614 0.00021 0.00091 0.00122 0.00208 1.86823 A103 1.99968 -0.00001 -0.00113 0.00022 -0.00083 1.99885 A104 1.87549 0.00003 0.00037 0.00063 0.00101 1.87650 A105 1.94323 -0.00007 -0.00015 -0.00162 -0.00185 1.94138 A106 1.88037 -0.00005 -0.00069 0.00114 0.00047 1.88084 A107 2.15631 0.00002 -0.00029 -0.00045 -0.00080 2.15551 A108 2.02247 -0.00004 -0.00010 0.00043 0.00037 2.02284 A109 2.10309 0.00002 0.00013 0.00006 0.00019 2.10328 A110 2.08333 -0.00007 -0.00037 -0.00049 -0.00087 2.08246 A111 2.10827 -0.00005 0.00010 0.00007 0.00019 2.10846 A112 2.09154 0.00012 0.00026 0.00043 0.00068 2.09222 A113 2.05731 -0.00007 -0.00020 -0.00025 -0.00046 2.05684 A114 2.12027 0.00018 0.00042 0.00044 0.00086 2.12113 A115 2.10561 -0.00011 -0.00022 -0.00019 -0.00040 2.10521 A116 2.07311 -0.00002 -0.00029 0.00007 -0.00022 2.07289 A117 2.14245 0.00003 0.00020 0.00002 0.00021 2.14266 A118 2.06757 -0.00001 0.00011 -0.00010 0.00001 2.06758 A119 2.06408 0.00007 0.00011 0.00035 0.00047 2.06455 A120 2.13701 0.00010 -0.00006 0.00028 0.00022 2.13723 A121 2.08173 -0.00017 -0.00003 -0.00062 -0.00066 2.08107 A122 2.07350 -0.00007 0.00034 0.00039 0.00078 2.07428 A123 2.11851 0.00007 0.00005 -0.00021 -0.00019 2.11832 A124 2.09108 0.00001 -0.00036 -0.00023 -0.00058 2.09050 A125 1.94423 0.00003 0.00029 0.00018 0.00047 1.94470 A126 1.94163 0.00006 0.00021 0.00023 0.00045 1.94208 A127 1.94662 -0.00007 -0.00015 -0.00050 -0.00065 1.94597 A128 1.87951 0.00001 0.00026 0.00029 0.00054 1.88006 A129 1.86966 0.00001 -0.00018 0.00002 -0.00016 1.86950 A130 1.87868 -0.00004 -0.00046 -0.00022 -0.00068 1.87800 A131 1.92596 0.00013 0.00132 0.00031 0.00164 1.92760 A132 1.94383 -0.00008 -0.00077 -0.00014 -0.00091 1.94291 A133 1.94083 0.00005 0.00010 0.00016 0.00026 1.94109 A134 1.86093 -0.00003 -0.00029 -0.00009 -0.00038 1.86055 A135 1.89559 -0.00008 0.00010 -0.00040 -0.00030 1.89530 A136 1.89423 0.00000 -0.00049 0.00014 -0.00035 1.89388 A137 1.97191 0.00062 -0.00125 0.00485 0.00314 1.97506 A138 1.94713 -0.00019 0.00160 -0.00188 -0.00020 1.94693 A139 1.86659 -0.00019 0.00223 -0.00187 0.00098 1.86757 A140 1.89662 -0.00032 -0.00152 -0.00196 -0.00337 1.89325 A141 1.92347 -0.00017 -0.00097 0.00039 -0.00079 1.92268 A142 1.85448 0.00024 -0.00001 0.00025 0.00012 1.85460 A143 1.88502 0.00014 0.00068 0.00035 0.00104 1.88606 A144 1.90788 -0.00004 0.00195 -0.00126 0.00069 1.90858 A145 1.95473 -0.00018 -0.00084 -0.00056 -0.00140 1.95333 A146 1.89543 -0.00005 -0.00081 0.00007 -0.00073 1.89470 A147 1.90101 0.00001 0.00003 0.00015 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0.07249 D204 -1.99447 0.00012 0.01150 -0.01017 0.00139 -1.99308 D205 2.17269 0.00018 0.01074 -0.00867 0.00215 2.17485 D206 -2.03728 -0.00030 0.00750 -0.01368 -0.00619 -2.04347 D207 2.17431 0.00004 0.01034 -0.01049 -0.00017 2.17414 D208 0.05830 0.00010 0.00957 -0.00899 0.00059 0.05889 D209 2.17316 -0.00022 0.00961 -0.01408 -0.00446 2.16870 D210 0.10157 0.00012 0.01245 -0.01089 0.00155 0.10313 D211 -2.01445 0.00018 0.01168 -0.00939 0.00232 -2.01213 D212 2.09525 -0.00014 0.00091 -0.00020 0.00071 2.09596 D213 -1.10137 -0.00019 -0.00466 0.00052 -0.00412 -1.10549 D214 -0.06156 0.00005 0.00081 0.00280 0.00362 -0.05794 D215 3.02500 -0.00001 -0.00476 0.00352 -0.00121 3.02379 D216 -2.11386 0.00009 0.00087 0.00226 0.00316 -2.11071 D217 0.97270 0.00003 -0.00470 0.00298 -0.00168 0.97102 D218 -0.05560 -0.00005 -0.00436 0.00017 -0.00417 -0.05977 D219 3.07589 -0.00004 -0.00546 0.00162 -0.00381 3.07209 D220 -3.13973 0.00001 0.00148 -0.00060 0.00087 -3.13886 D221 -0.00823 0.00002 0.00038 0.00086 0.00124 -0.00700 D222 0.07680 0.00002 0.00407 0.00022 0.00430 0.08110 D223 -3.07856 0.00005 0.00787 -0.00306 0.00480 -3.07376 D224 -3.11802 -0.00003 -0.00132 0.00090 -0.00041 -3.11843 D225 0.00981 0.00000 0.00248 -0.00239 0.00008 0.00989 D226 -0.00196 -0.00002 -0.00196 0.00069 -0.00127 -0.00323 D227 3.13965 -0.00006 -0.00117 -0.00270 -0.00387 3.13578 D228 3.12949 -0.00001 -0.00307 0.00214 -0.00091 3.12858 D229 -0.01209 -0.00005 -0.00227 -0.00124 -0.00351 -0.01560 D230 3.14052 0.00000 0.00290 -0.00220 0.00069 3.14122 D231 0.01096 0.00000 0.00074 -0.00073 0.00000 0.01096 D232 -0.00109 0.00004 0.00211 0.00116 0.00327 0.00218 D233 -3.13065 0.00004 -0.00005 0.00262 0.00257 -3.12807 D234 2.21989 0.00002 -0.00290 -0.00091 -0.00380 2.21609 D235 0.12263 -0.00005 -0.00356 -0.00156 -0.00511 0.11752 D236 -1.97518 0.00000 -0.00302 -0.00110 -0.00412 -1.97930 D237 -0.92168 -0.00001 -0.00208 -0.00439 -0.00647 -0.92816 D238 -3.01894 -0.00009 -0.00275 -0.00503 -0.00778 -3.02673 D239 1.16643 -0.00003 -0.00221 -0.00458 -0.00679 1.15964 D240 -0.00939 0.00002 0.00205 -0.00076 0.00128 -0.00812 D241 3.10297 0.00001 0.00295 -0.00077 0.00217 3.10514 D242 -3.13899 0.00002 -0.00011 0.00070 0.00058 -3.13840 D243 -0.02662 0.00001 0.00080 0.00069 0.00148 -0.02515 D244 3.12630 0.00001 0.00030 -0.00106 -0.00078 3.12552 D245 -0.00116 -0.00002 -0.00362 0.00230 -0.00130 -0.00246 D246 0.01299 0.00001 -0.00057 -0.00107 -0.00166 0.01133 D247 -3.11447 -0.00002 -0.00449 0.00230 -0.00218 -3.11665 D248 -2.07130 -0.00001 -0.00267 0.00014 -0.00253 -2.07383 D249 2.14862 -0.00001 -0.00267 0.00014 -0.00253 2.14609 D250 0.03345 0.00001 -0.00158 -0.00005 -0.00163 0.03181 D251 1.04078 -0.00001 -0.00176 0.00014 -0.00161 1.03917 D252 -1.02249 -0.00001 -0.00175 0.00014 -0.00161 -1.02410 D253 -3.13766 0.00001 -0.00067 -0.00005 -0.00071 -3.13837 D254 -1.04800 0.00003 0.00610 -0.00242 0.00384 -1.04416 D255 1.01127 0.00004 0.00662 -0.00283 0.00395 1.01522 D256 -3.14124 0.00004 0.00612 -0.00251 0.00378 -3.13746 D257 1.12281 -0.00002 0.00618 -0.00293 0.00327 1.12609 D258 -3.10110 -0.00002 0.00670 -0.00333 0.00338 -3.09772 D259 -0.97043 -0.00001 0.00620 -0.00301 0.00321 -0.96722 D260 -3.13490 -0.00002 0.00477 -0.00353 0.00105 -3.13385 D261 -1.07563 -0.00001 0.00529 -0.00394 0.00116 -1.07447 D262 1.05505 -0.00001 0.00479 -0.00362 0.00099 1.05603 D263 -0.10926 -0.00009 0.01247 -0.00359 0.00910 -0.10016 D264 3.03226 -0.00032 0.00926 -0.00662 0.00321 3.03547 D265 2.04043 0.00044 0.01177 0.00140 0.01311 2.05354 D266 -1.10123 0.00022 0.00856 -0.00163 0.00722 -1.09402 D267 -2.19104 0.00011 0.00946 -0.00058 0.00877 -2.18227 D268 0.95048 -0.00012 0.00626 -0.00361 0.00288 0.95336 D269 3.04555 -0.00009 -0.00332 -0.00486 -0.00845 3.03710 D270 0.26036 0.00010 -0.02481 0.01047 -0.01504 0.24532 D271 -0.22154 -0.00004 -0.00859 -0.00488 -0.01402 -0.23556 D272 -3.00674 0.00016 -0.03009 0.01045 -0.02060 -3.02734 D273 -1.62166 0.00021 -0.00210 -0.00331 -0.00605 -1.62771 D274 1.87633 0.00041 -0.02359 0.01202 -0.01263 1.86370 D275 1.29992 -0.00036 -0.01113 -0.00628 -0.01786 1.28205 D276 -1.48528 -0.00017 -0.03263 0.00905 -0.02445 -1.50972 D277 -2.46014 -0.00004 -0.02527 0.00945 -0.01415 -2.47428 D278 -0.13757 -0.00007 0.01195 -0.00636 0.00591 -0.13166 D279 0.68153 0.00019 -0.02189 0.01262 -0.00798 0.67355 D280 3.00410 0.00016 0.01533 -0.00320 0.01208 3.01617 D281 3.11020 0.00023 0.00546 0.00303 0.00831 3.11851 D282 -0.03146 0.00000 0.00214 -0.00011 0.00221 -0.02925 D283 1.04529 0.00000 0.00886 0.00617 0.01502 1.06031 D284 3.13036 -0.00006 0.00750 0.00602 0.01353 -3.13930 D285 -1.07109 0.00011 0.00917 0.00682 0.01599 -1.05511 Item Value Threshold Converged? Maximum Force 0.001963 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.117289 0.001800 NO RMS Displacement 0.022046 0.001200 NO Predicted change in Energy=-1.438017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 01:04:03 2015, MaxMem= 5426380800 cpu: 6.1 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.22D-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 8 0 -1.321921 -0.111246 1.584783 2 7 0 1.100437 0.937988 -1.325347 3 7 0 -1.700698 1.289640 -1.008679 4 8 0 1.346814 -0.564298 0.952317 5 8 0 -0.688323 -1.362639 -0.760992 6 6 0 2.433477 -1.083134 0.403670 7 6 0 3.350506 -1.767600 1.235939 8 6 0 4.512602 -2.294863 0.687744 9 1 0 5.205270 -2.822374 1.342603 10 6 0 4.825124 -2.169231 -0.670658 11 6 0 3.921459 -1.482433 -1.473677 12 1 0 4.140410 -1.353513 -2.533373 13 6 0 2.732341 -0.950443 -0.966963 14 6 0 3.030867 -1.905471 2.699154 15 1 0 2.935496 -0.923315 3.178413 16 1 0 3.808778 -2.470475 3.222330 17 6 0 0.307651 1.602766 -2.401557 18 6 0 -0.959525 2.260443 -1.848839 19 1 0 2.071954 -2.416438 2.844507 20 6 0 6.087168 -2.771572 -1.238664 21 1 0 5.969488 -3.846389 -1.426372 22 1 0 6.931321 -2.654148 -0.550126 23 1 0 6.360049 -2.301204 -2.189093 24 6 0 1.781092 -0.264654 -1.913888 25 1 0 0.984288 -0.951030 -2.214592 26 1 0 2.329031 0.042958 -2.815005 27 6 0 2.141291 1.935538 -0.902923 28 1 0 3.064844 1.395801 -0.690302 29 1 0 1.826062 2.410667 0.021474 30 6 0 2.300265 2.963790 -2.040295 31 1 0 3.310920 2.948428 -2.455504 32 1 0 2.121260 3.974219 -1.661651 33 6 0 1.259560 2.578513 -3.105168 34 1 0 1.739863 2.081870 -3.952912 35 1 0 0.723492 3.444359 -3.504427 36 1 0 -0.006048 0.819573 -3.095480 37 1 0 -1.583311 2.524447 -2.719261 38 6 0 -0.805756 3.511288 -0.977231 39 1 0 0.092980 3.459445 -0.364582 40 1 0 -0.737955 4.409880 -1.595764 41 6 0 -2.053902 3.507865 -0.076550 42 1 0 -1.800122 3.772088 0.953538 43 1 0 -2.790413 4.238641 -0.421113 44 6 0 -2.637605 2.084825 -0.173967 45 1 0 -3.618715 2.111147 -0.663657 46 1 0 -2.762755 1.586086 0.787236 47 6 0 -2.455757 0.349226 -1.887806 48 1 0 -3.280612 0.901197 -2.360709 49 1 0 -1.772800 0.034337 -2.681539 50 6 0 -2.953026 -0.882517 -1.197899 51 6 0 -4.300430 -1.226139 -1.114378 52 1 0 -5.050158 -0.547720 -1.520349 53 6 0 -4.695512 -2.427899 -0.530213 54 6 0 -3.695505 -3.275229 -0.036333 55 1 0 -3.987689 -4.218677 0.423827 56 6 0 -2.341093 -2.957438 -0.096230 57 6 0 -1.968410 -1.737300 -0.687290 58 6 0 -6.151557 -2.813337 -0.424376 59 1 0 -6.334166 -3.808196 -0.847145 60 1 0 -6.790467 -2.102201 -0.957842 61 1 0 -6.485323 -2.840256 0.620194 62 6 0 -1.276370 -3.851239 0.477209 63 1 0 -0.722931 -3.329595 1.266880 64 1 0 -0.541767 -4.135294 -0.284679 65 1 0 -1.709928 -4.763476 0.899135 66 6 0 -1.156831 0.580328 2.754437 67 6 0 -0.526590 -0.264147 3.871733 68 1 0 -1.182734 -1.117487 4.062833 69 1 0 0.444793 -0.639838 3.538031 70 1 0 -0.407778 0.307062 4.798228 71 13 0 -0.172101 0.096948 0.192461 72 1 0 -2.115708 0.989782 3.123068 73 6 0 -0.275566 1.776803 2.442274 74 8 0 0.213546 1.884546 1.323426 75 8 0 -0.075196 2.659931 3.387207 76 6 0 0.785323 3.768142 3.078412 77 1 0 0.370310 4.343134 2.247627 78 1 0 0.817260 4.368966 3.984906 79 1 0 1.781539 3.404201 2.818894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1249654 0.0914500 0.0794191 Leave Link 202 at Sat May 16 01:04:03 2015, MaxMem= 5426380800 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5163.0576844479 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0919097115 Hartrees. Nuclear repulsion after empirical dispersion term = 5162.9657747364 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4549 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 346 GePol: Fraction of low-weight points (<1% of avg) = 7.61% GePol: Cavity surface area = 581.899 Ang**2 GePol: Cavity volume = 722.744 Ang**3 Leave Link 301 at Sat May 16 01:04:03 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 687 691 691 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 01:04:05 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 01:04:05 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) 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= -1818.00516771697 Leave Link 401 at Sat May 16 01:04:18 2015, MaxMem= 5426380800 cpu: 154.5 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84297982269 DIIS: error= 9.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84297982269 IErMin= 1 ErrMin= 9.64D-04 ErrMax= 9.64D-04 EMaxC= 1.00D-01 BMatC= 2.08D-03 BMatP= 2.08D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=1.42D-02 OVMax= 6.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 9.99D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84626558097 Delta-E= -0.003285758287 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84626558097 IErMin= 2 ErrMin= 2.55D-04 ErrMax= 2.55D-04 EMaxC= 1.00D-01 BMatC= 7.94D-05 BMatP= 2.08D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.172D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.117D+01 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=4.30D-03 DE=-3.29D-03 OVMax= 2.05D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 9.98D-01 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84645605531 Delta-E= -0.000190474338 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84645605531 IErMin= 3 ErrMin= 5.84D-05 ErrMax= 5.84D-05 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 7.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.297D+00 0.760D+00 Coeff: -0.567D-01 0.297D+00 0.760D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=2.17D-03 DE=-1.90D-04 OVMax= 5.03D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 8.61D-06 CP: 9.98D-01 1.18D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84646505646 Delta-E= -0.000009001144 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84646505646 IErMin= 4 ErrMin= 3.76D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-02-0.102D+00 0.388D+00 0.706D+00 Coeff: 0.832D-02-0.102D+00 0.388D+00 0.706D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=3.49D-04 DE=-9.00D-06 OVMax= 2.85D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 9.98D-01 1.19D+00 1.16D+00 8.34D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84646921988 Delta-E= -0.000004163428 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84646921988 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-02-0.491D-01 0.776D-01 0.214D+00 0.751D+00 Coeff: 0.567D-02-0.491D-01 0.776D-01 0.214D+00 0.751D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=6.04D-05 DE=-4.16D-06 OVMax= 8.97D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.73D-07 CP: 9.98D-01 1.19D+00 1.19D+00 8.64D-01 9.88D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84646939031 Delta-E= -0.000000170425 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84646939031 IErMin= 6 ErrMin= 6.65D-06 ErrMax= 6.65D-06 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-02-0.599D-02-0.316D-01-0.221D-01 0.352D+00 0.707D+00 Coeff: 0.128D-02-0.599D-02-0.316D-01-0.221D-01 0.352D+00 0.707D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=7.39D-05 DE=-1.70D-07 OVMax= 5.50D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.99D-07 CP: 9.98D-01 1.19D+00 1.19D+00 8.81D-01 1.09D+00 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84646943683 Delta-E= -0.000000046524 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84646943683 IErMin= 7 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 4.73D-09 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-03 0.509D-02-0.242D-01-0.410D-01 0.289D-01 0.288D+00 Coeff-Com: 0.744D+00 Coeff: -0.329D-03 0.509D-02-0.242D-01-0.410D-01 0.289D-01 0.288D+00 Coeff: 0.744D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.27D-05 DE=-4.65D-08 OVMax= 2.49D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 9.98D-01 1.19D+00 1.19D+00 8.86D-01 1.12D+00 CP: 1.14D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84646944280 Delta-E= -0.000000005965 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84646944280 IErMin= 8 ErrMin= 6.92D-07 ErrMax= 6.92D-07 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 4.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-03 0.285D-02-0.554D-02-0.135D-01-0.334D-01 0.249D-01 Coeff-Com: 0.309D+00 0.716D+00 Coeff: -0.292D-03 0.285D-02-0.554D-02-0.135D-01-0.334D-01 0.249D-01 Coeff: 0.309D+00 0.716D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=8.18D-08 MaxDP=4.67D-06 DE=-5.97D-09 OVMax= 1.04D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.52D-08 CP: 9.98D-01 1.19D+00 1.19D+00 8.85D-01 1.13D+00 CP: 1.17D+00 1.10D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84646944345 Delta-E= -0.000000000652 Rises=F Damp=F DIIS: error= 2.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84646944345 IErMin= 9 ErrMin= 2.45D-07 ErrMax= 2.45D-07 EMaxC= 1.00D-01 BMatC= 5.15D-11 BMatP= 6.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-04 0.165D-03 0.142D-02 0.129D-02-0.130D-01-0.294D-01 Coeff-Com: -0.403D-02 0.200D+00 0.844D+00 Coeff: -0.406D-04 0.165D-03 0.142D-02 0.129D-02-0.130D-01-0.294D-01 Coeff: -0.403D-02 0.200D+00 0.844D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=2.39D-06 DE=-6.52D-10 OVMax= 4.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-08 CP: 9.98D-01 1.19D+00 1.19D+00 8.85D-01 1.13D+00 CP: 1.17D+00 1.15D+00 1.23D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84646944370 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 7.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84646944370 IErMin=10 ErrMin= 7.33D-08 ErrMax= 7.33D-08 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 5.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-04-0.357D-03 0.148D-02 0.261D-02-0.103D-02-0.171D-01 Coeff-Com: -0.482D-01-0.155D-01 0.373D+00 0.705D+00 Coeff: 0.252D-04-0.357D-03 0.148D-02 0.261D-02-0.103D-02-0.171D-01 Coeff: -0.482D-01-0.155D-01 0.373D+00 0.705D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.56D-06 DE=-2.54D-10 OVMax= 1.88D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 9.98D-01 1.19D+00 1.19D+00 8.85D-01 1.12D+00 CP: 1.18D+00 1.16D+00 1.28D+00 1.31D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84646944376 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.96D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1895.84646944376 IErMin=11 ErrMin= 2.96D-08 ErrMax= 2.96D-08 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.137D-03 0.301D-03 0.670D-03 0.122D-02-0.180D-02 Coeff-Com: -0.149D-01-0.284D-01 0.138D-01 0.218D+00 0.812D+00 Coeff: 0.131D-04-0.137D-03 0.301D-03 0.670D-03 0.122D-02-0.180D-02 Coeff: -0.149D-01-0.284D-01 0.138D-01 0.218D+00 0.812D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=3.84D-07 DE=-5.82D-11 OVMax= 7.06D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84646944 A.U. after 11 cycles Convg = 0.5968D-08 -V/T = 2.0049 KE= 1.886552871912D+03 PE=-1.476065734224D+04 EE= 5.815292226144D+03 Leave Link 502 at Sat May 16 01:15:42 2015, MaxMem= 5426380800 cpu: 8155.2 (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 = 224 Leave Link 701 at Sat May 16 01:16:13 2015, MaxMem= 5426380800 cpu: 371.8 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 01:16:13 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 Sat May 16 01:22:26 2015, MaxMem= 5426380800 cpu: 4471.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.88314125D-01 4.41618881D+00-7.66376667D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001024166 0.000023987 0.000185995 2 7 -0.000000880 0.000648496 -0.001268138 3 7 0.000785657 -0.000532160 -0.000453080 4 8 0.000216930 0.000010251 -0.000350923 5 8 0.000374378 0.000085142 -0.000369739 6 6 0.000279654 -0.000147816 0.000243080 7 6 -0.000459923 0.000280284 -0.000014552 8 6 0.000101958 -0.000068435 -0.000157087 9 1 -0.000007343 0.000010004 0.000014159 10 6 0.000088095 -0.000130354 0.000114389 11 6 -0.000142118 0.000085317 0.000033063 12 1 -0.000026175 0.000014095 -0.000000309 13 6 0.000075340 -0.000027548 -0.000173656 14 6 -0.000044260 0.000053547 0.000043140 15 1 -0.000036134 -0.000039547 -0.000041002 16 1 0.000022367 -0.000004274 -0.000000975 17 6 0.000529343 -0.000479823 0.000365606 18 6 -0.000342123 0.000095879 0.000121997 19 1 -0.000028907 -0.000004406 0.000040147 20 6 0.000012060 -0.000027301 0.000001849 21 1 -0.000004740 0.000012401 0.000006411 22 1 -0.000008775 0.000016872 -0.000004088 23 1 -0.000011019 0.000002975 -0.000005641 24 6 -0.000054229 -0.000020051 0.000066384 25 1 -0.000129601 0.000105923 0.000036851 26 1 0.000055803 -0.000068602 -0.000017681 27 6 -0.000627201 -0.000545480 -0.000127674 28 1 0.000063670 0.000097886 0.000048996 29 1 -0.000231638 -0.000577460 0.000326465 30 6 0.000187982 0.000313817 -0.000023768 31 1 0.000014403 0.000078507 0.000019899 32 1 0.000027054 0.000020935 -0.000052368 33 6 -0.000049814 0.000149534 -0.000116269 34 1 0.000009049 -0.000041910 -0.000004146 35 1 0.000045174 -0.000058021 -0.000078052 36 1 -0.000130093 -0.000057482 -0.000027423 37 1 0.000003409 0.000098164 0.000040284 38 6 0.000076924 -0.000023172 0.000160655 39 1 -0.000004496 -0.000022375 -0.000165073 40 1 0.000054518 0.000007931 -0.000014636 41 6 -0.000031505 -0.000115694 0.000011493 42 1 0.000047683 -0.000033667 -0.000032699 43 1 0.000010744 -0.000022358 0.000040202 44 6 -0.000138646 0.000377987 0.000465159 45 1 -0.000009415 0.000030696 -0.000019275 46 1 -0.000050778 -0.000032457 -0.000091742 47 6 0.000234085 0.000233925 0.000200901 48 1 -0.000060793 -0.000006256 -0.000039943 49 1 0.000084351 0.000050172 -0.000051521 50 6 -0.000143954 -0.000140791 -0.000185724 51 6 0.000119611 0.000127025 -0.000076277 52 1 -0.000021466 0.000007304 0.000024213 53 6 0.000004192 -0.000029492 0.000089899 54 6 -0.000048239 0.000010724 -0.000030173 55 1 -0.000013206 0.000001724 0.000008046 56 6 -0.000013733 0.000125534 0.000073441 57 6 -0.000224744 -0.000267297 0.000377534 58 6 0.000038674 -0.000036667 -0.000016194 59 1 -0.000011355 0.000030122 -0.000036456 60 1 -0.000015323 0.000010411 -0.000009453 61 1 0.000017009 -0.000004724 -0.000001706 62 6 0.000005406 -0.000004504 -0.000033771 63 1 -0.000009922 0.000018829 -0.000010310 64 1 -0.000008580 -0.000001830 -0.000018646 65 1 0.000018764 -0.000010068 -0.000001352 66 6 0.000292984 -0.000244424 0.000365889 67 6 0.000005334 -0.000147954 -0.000253066 68 1 0.000011910 -0.000000030 0.000024612 69 1 0.000118941 -0.000154618 0.000073481 70 1 -0.000004808 0.000060606 -0.000040020 71 13 0.000652072 0.000770984 0.001620049 72 1 0.000117026 -0.000092388 -0.000158904 73 6 0.000052343 -0.000297183 -0.000611800 74 8 -0.000665905 0.000444988 -0.000390730 75 8 -0.000044212 -0.000098890 0.000388531 76 6 0.000003583 0.000111942 -0.000080308 77 1 0.000024309 0.000025679 -0.000012567 78 1 -0.000022325 0.000007333 0.000007194 79 1 0.000019748 -0.000040425 0.000028903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620049 RMS 0.000244560 Leave Link 716 at Sat May 16 01:22:27 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000709191 RMS 0.000106780 Search for a local minimum. Step number 13 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10678D-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= -1.62D-04 DEPred=-1.44D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 3.5718D+00 6.1500D-01 Trust test= 1.13D+00 RLast= 2.05D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00326 0.00399 0.00587 0.00642 Eigenvalues --- 0.00643 0.00710 0.00711 0.00824 0.00960 Eigenvalues --- 0.00978 0.01143 0.01227 0.01363 0.01456 Eigenvalues --- 0.01465 0.01517 0.01528 0.01569 0.01572 Eigenvalues --- 0.01610 0.01782 0.01864 0.02002 0.02039 Eigenvalues --- 0.02074 0.02102 0.02131 0.02135 0.02149 Eigenvalues --- 0.02160 0.02170 0.02176 0.02182 0.02200 Eigenvalues --- 0.02237 0.02287 0.02454 0.02552 0.02725 Eigenvalues --- 0.03151 0.03422 0.03743 0.03866 0.04034 Eigenvalues --- 0.04086 0.04192 0.04301 0.04425 0.04637 Eigenvalues --- 0.04743 0.04798 0.04939 0.05022 0.05180 Eigenvalues --- 0.05235 0.05253 0.05420 0.05517 0.05547 Eigenvalues --- 0.05567 0.05646 0.05750 0.05795 0.05877 Eigenvalues --- 0.05902 0.05979 0.06163 0.06368 0.06787 Eigenvalues --- 0.07066 0.07076 0.07080 0.07089 0.07101 Eigenvalues --- 0.07119 0.07123 0.07134 0.07162 0.07195 Eigenvalues --- 0.07213 0.07244 0.07291 0.07364 0.07463 Eigenvalues --- 0.07739 0.07958 0.08015 0.08452 0.08716 Eigenvalues --- 0.09216 0.09307 0.09470 0.09777 0.10239 Eigenvalues --- 0.10328 0.10625 0.10731 0.10870 0.11370 Eigenvalues --- 0.11609 0.12007 0.13112 0.13849 0.14437 Eigenvalues --- 0.15671 0.15962 0.15969 0.15996 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 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16054 0.16078 0.16154 0.16695 0.16764 Eigenvalues --- 0.18161 0.19348 0.19873 0.20361 0.21273 Eigenvalues --- 0.22852 0.23474 0.23478 0.23522 0.23583 Eigenvalues --- 0.24227 0.24766 0.24894 0.24978 0.24988 Eigenvalues --- 0.25000 0.25004 0.25119 0.25181 0.25540 Eigenvalues --- 0.25887 0.26081 0.26674 0.27279 0.27442 Eigenvalues --- 0.27671 0.28318 0.28774 0.28976 0.29215 Eigenvalues --- 0.29610 0.30377 0.30560 0.30937 0.31114 Eigenvalues --- 0.31238 0.31409 0.31426 0.31944 0.31975 Eigenvalues --- 0.32171 0.32625 0.33374 0.33673 0.33922 Eigenvalues --- 0.33943 0.33954 0.33980 0.33994 0.34043 Eigenvalues --- 0.34053 0.34059 0.34067 0.34111 0.34118 Eigenvalues --- 0.34140 0.34151 0.34181 0.34249 0.34288 Eigenvalues --- 0.34308 0.34315 0.34319 0.34340 0.34350 Eigenvalues --- 0.34358 0.34416 0.34463 0.34532 0.34619 Eigenvalues --- 0.34665 0.34760 0.34860 0.34866 0.34889 Eigenvalues --- 0.34903 0.34916 0.35174 0.37208 0.37234 Eigenvalues --- 0.37248 0.37367 0.38964 0.39250 0.39976 Eigenvalues --- 0.41579 0.41624 0.42002 0.42270 0.44020 Eigenvalues --- 0.44135 0.45156 0.45429 0.46534 0.46588 Eigenvalues --- 0.46848 0.47137 0.54260 0.55332 0.58846 Eigenvalues --- 0.85890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.91501898D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99250 0.19787 -0.47564 0.24994 0.03533 Iteration 1 RMS(Cart)= 0.00575979 RMS(Int)= 0.00011565 Iteration 2 RMS(Cart)= 0.00003179 RMS(Int)= 0.00011479 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011479 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58666 -0.00028 -0.00018 0.00001 0.00005 2.58671 R2 3.43493 0.00052 0.00173 0.00229 0.00432 3.43926 R3 2.82112 -0.00054 -0.00076 -0.00166 -0.00220 2.81892 R4 2.83838 0.00002 0.00006 -0.00039 -0.00032 2.83806 R5 2.83895 -0.00047 -0.00062 -0.00206 -0.00220 2.83675 R6 4.06640 0.00043 0.00158 0.00077 0.00264 4.06904 R7 2.80143 -0.00017 -0.00022 -0.00009 -0.00036 2.80107 R8 2.80728 0.00041 0.00048 0.00148 0.00199 2.80927 R9 2.82029 -0.00021 -0.00082 -0.00054 -0.00135 2.81894 R10 4.31001 -0.00045 -0.00089 -0.00277 -0.00370 4.30631 R11 2.50061 -0.00036 0.00024 0.00001 0.00031 2.50092 R12 3.44414 -0.00023 -0.00118 0.00090 -0.00026 3.44388 R13 2.52434 0.00020 -0.00040 0.00066 0.00024 2.52458 R14 3.43595 0.00002 -0.00107 0.00003 -0.00104 3.43491 R15 2.67388 -0.00049 -0.00014 -0.00074 -0.00088 2.67300 R16 2.66281 0.00003 0.00011 0.00009 0.00028 2.66309 R17 2.62460 0.00012 0.00002 0.00029 0.00031 2.62491 R18 2.84225 0.00006 0.00010 -0.00011 -0.00001 2.84224 R19 2.05876 0.00000 0.00002 -0.00001 0.00002 2.05878 R20 2.64475 -0.00002 -0.00001 -0.00019 -0.00020 2.64454 R21 2.62743 0.00020 -0.00002 0.00029 0.00026 2.62769 R22 2.85230 -0.00001 -0.00003 -0.00005 -0.00007 2.85222 R23 2.05930 0.00000 -0.00003 -0.00001 -0.00003 2.05926 R24 2.64141 -0.00010 0.00000 -0.00027 -0.00027 2.64114 R25 2.84832 0.00015 0.00003 0.00002 0.00007 2.84839 R26 2.07303 -0.00005 0.00005 -0.00024 -0.00019 2.07284 R27 2.06844 0.00002 -0.00004 0.00007 0.00003 2.06847 R28 2.07158 0.00003 0.00002 0.00004 0.00006 2.07165 R29 2.89305 0.00015 0.00015 0.00070 0.00076 2.89381 R30 2.89892 0.00013 0.00028 0.00064 0.00081 2.89973 R31 2.06433 0.00010 0.00022 0.00004 0.00027 2.06460 R32 2.08422 0.00001 -0.00019 0.00000 -0.00019 2.08403 R33 2.89564 -0.00007 0.00007 0.00024 0.00029 2.89592 R34 2.07381 -0.00001 0.00004 -0.00006 -0.00003 2.07378 R35 2.07049 -0.00001 0.00000 -0.00003 -0.00003 2.07047 R36 2.06925 0.00000 0.00002 0.00000 0.00002 2.06927 R37 2.06701 0.00002 -0.00020 0.00006 -0.00014 2.06687 R38 2.07601 0.00001 0.00013 -0.00006 0.00007 2.07609 R39 2.06099 0.00001 0.00005 0.00005 0.00010 2.06109 R40 2.05244 0.00025 -0.00012 0.00068 0.00059 2.05304 R41 2.91299 0.00033 0.00022 0.00179 0.00202 2.91501 R42 4.04070 -0.00023 -0.00330 0.00460 0.00105 4.04174 R43 2.06496 0.00001 -0.00005 0.00002 -0.00004 2.06492 R44 2.06697 -0.00001 -0.00004 -0.00010 -0.00014 2.06683 R45 2.90641 0.00003 0.00036 0.00026 0.00046 2.90687 R46 2.06665 0.00003 -0.00001 0.00001 0.00000 2.06665 R47 2.06704 -0.00005 0.00003 -0.00012 -0.00009 2.06695 R48 2.05776 -0.00009 -0.00103 0.00003 -0.00100 2.05677 R49 2.06547 0.00002 -0.00008 0.00006 -0.00002 2.06545 R50 2.90865 0.00007 -0.00026 -0.00002 -0.00032 2.90833 R51 2.06603 -0.00003 0.00024 -0.00035 -0.00011 2.06592 R52 2.06595 -0.00003 0.00011 -0.00007 0.00004 2.06600 R53 2.91241 -0.00007 0.00047 -0.00098 -0.00051 2.91190 R54 2.07273 0.00002 0.00000 0.00010 0.00010 2.07283 R55 2.05999 -0.00005 -0.00023 -0.00015 -0.00039 2.05960 R56 2.07758 0.00005 -0.00007 0.00021 0.00014 2.07772 R57 2.06629 0.00008 0.00038 -0.00011 0.00026 2.06655 R58 2.82856 0.00015 0.00046 0.00042 0.00087 2.82943 R59 2.63246 -0.00011 0.00007 -0.00027 -0.00019 2.63227 R60 2.64619 0.00005 0.00025 0.00016 0.00039 2.64657 R61 2.05898 0.00001 0.00001 0.00003 0.00004 2.05902 R62 2.63315 0.00007 -0.00012 0.00025 0.00013 2.63328 R63 2.64690 -0.00003 0.00012 -0.00011 0.00001 2.64690 R64 2.85332 -0.00003 -0.00004 -0.00012 -0.00015 2.85316 R65 2.05903 0.00001 -0.00001 0.00001 0.00000 2.05904 R66 2.63141 0.00001 0.00003 0.00002 0.00005 2.63146 R67 2.65705 -0.00011 -0.00004 -0.00052 -0.00056 2.65650 R68 2.84173 0.00000 -0.00004 -0.00003 -0.00007 2.84166 R69 2.07166 0.00000 0.00002 -0.00002 0.00000 2.07167 R70 2.06880 0.00001 -0.00002 0.00006 0.00003 2.06884 R71 2.07289 0.00000 0.00001 -0.00003 -0.00001 2.07288 R72 2.07180 0.00000 0.00000 0.00003 0.00004 2.07184 R73 2.07078 0.00001 0.00005 0.00003 0.00008 2.07086 R74 2.06851 0.00000 -0.00001 0.00003 0.00002 2.06853 R75 2.90225 0.00008 0.00033 0.00017 0.00050 2.90275 R76 2.08982 -0.00019 0.00005 -0.00069 -0.00064 2.08918 R77 2.86941 0.00003 0.00034 0.00057 0.00090 2.87031 R78 2.06598 -0.00001 0.00004 0.00003 0.00007 2.06605 R79 2.06671 0.00013 0.00011 -0.00043 -0.00032 2.06640 R80 2.06905 -0.00001 -0.00017 0.00019 0.00003 2.06907 R81 4.06327 -0.00071 -0.00079 -0.00570 -0.00702 4.05625 R82 2.31648 -0.00009 -0.00062 0.00010 -0.00076 2.31572 R83 2.47328 0.00026 -0.00001 0.00096 0.00095 2.47423 R84 2.71489 0.00012 0.00008 0.00036 0.00045 2.71533 R85 2.06409 0.00002 0.00017 -0.00008 0.00009 2.06418 R86 2.05602 0.00001 0.00001 -0.00007 -0.00006 2.05596 R87 2.06339 0.00002 -0.00009 0.00008 -0.00001 2.06338 A1 2.11809 -0.00021 -0.00112 -0.00351 -0.00391 2.11418 A2 1.89096 0.00002 0.00064 0.00022 0.00088 1.89185 A3 1.84933 0.00003 0.00057 -0.00018 0.00040 1.84973 A4 1.94818 0.00009 0.00079 0.00098 0.00162 1.94979 A5 1.90485 0.00012 0.00160 0.00116 0.00274 1.90759 A6 1.80434 -0.00004 -0.00083 0.00016 -0.00067 1.80367 A7 2.06113 -0.00020 -0.00257 -0.00214 -0.00453 2.05659 A8 1.85795 -0.00001 -0.00021 -0.00051 -0.00070 1.85725 A9 1.90895 -0.00013 0.00056 0.00027 0.00080 1.90975 A10 1.88161 0.00014 0.00142 0.00085 0.00232 1.88394 A11 1.92751 0.00012 0.00149 -0.00154 -0.00007 1.92745 A12 1.98963 -0.00019 -0.00278 0.00039 -0.00242 1.98721 A13 1.89630 0.00007 -0.00037 0.00059 0.00022 1.89652 A14 2.28336 0.00016 0.00079 -0.00013 0.00067 2.28402 A15 2.05815 -0.00019 0.00022 -0.00356 -0.00333 2.05482 A16 2.06918 -0.00035 -0.00008 -0.00020 -0.00032 2.06886 A17 2.14188 0.00007 -0.00017 0.00002 -0.00010 2.14178 A18 2.07171 0.00028 0.00020 0.00031 0.00048 2.07219 A19 2.08719 -0.00006 -0.00026 -0.00006 -0.00030 2.08689 A20 2.07012 -0.00007 0.00018 0.00060 0.00077 2.07089 A21 2.12587 0.00013 0.00008 -0.00054 -0.00047 2.12540 A22 2.06979 0.00000 -0.00002 -0.00011 -0.00014 2.06966 A23 2.13633 -0.00004 0.00014 -0.00001 0.00014 2.13646 A24 2.07706 0.00004 -0.00012 0.00012 0.00000 2.07706 A25 2.04855 -0.00001 0.00009 -0.00012 -0.00003 2.04852 A26 2.11314 0.00000 -0.00019 0.00008 -0.00011 2.11303 A27 2.12142 0.00001 0.00010 0.00004 0.00015 2.12157 A28 2.08230 0.00004 0.00006 0.00015 0.00021 2.08251 A29 2.13123 -0.00002 -0.00018 0.00011 -0.00006 2.13117 A30 2.06966 -0.00002 0.00012 -0.00027 -0.00015 2.06951 A31 2.09118 -0.00015 0.00000 -0.00023 -0.00022 2.09096 A32 2.11774 -0.00004 -0.00061 0.00023 -0.00035 2.11739 A33 2.07410 0.00019 0.00062 -0.00002 0.00060 2.07470 A34 1.94059 -0.00002 0.00026 -0.00030 -0.00004 1.94055 A35 1.94043 -0.00001 -0.00003 -0.00025 -0.00028 1.94015 A36 1.93651 0.00006 -0.00015 0.00052 0.00037 1.93688 A37 1.89138 0.00002 -0.00001 -0.00010 -0.00011 1.89127 A38 1.85807 -0.00004 0.00007 0.00016 0.00023 1.85830 A39 1.89409 -0.00001 -0.00014 -0.00002 -0.00016 1.89394 A40 1.95043 -0.00013 -0.00042 -0.00062 -0.00096 1.94948 A41 1.85914 0.00016 -0.00118 0.00073 -0.00034 1.85879 A42 1.86625 -0.00001 0.00043 -0.00023 0.00020 1.86645 A43 1.98883 -0.00008 0.00054 0.00034 0.00077 1.98960 A44 1.87511 0.00009 0.00023 -0.00046 -0.00024 1.87488 A45 1.92076 -0.00002 0.00041 0.00022 0.00057 1.92133 A46 1.91465 -0.00001 -0.00129 0.00017 -0.00109 1.91356 A47 1.89785 -0.00002 0.00060 -0.00002 0.00048 1.89833 A48 1.83628 0.00005 0.00048 -0.00020 0.00040 1.83668 A49 1.86089 0.00004 0.00100 0.00009 0.00111 1.86199 A50 2.06347 -0.00010 -0.00057 0.00018 -0.00049 2.06298 A51 1.88627 0.00005 -0.00014 -0.00024 -0.00035 1.88592 A52 1.94503 0.00000 -0.00009 0.00002 -0.00007 1.94495 A53 1.94437 -0.00001 0.00013 -0.00011 0.00002 1.94439 A54 1.94291 -0.00001 0.00005 -0.00011 -0.00006 1.94285 A55 1.87033 0.00001 0.00007 0.00012 0.00019 1.87052 A56 1.87442 0.00001 -0.00015 0.00007 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-0.00005 -0.00034 0.00058 0.00024 -0.88634 D152 -3.01333 -0.00007 -0.00059 0.00071 0.00013 -3.01320 D153 -0.47866 -0.00007 -0.00276 0.00097 -0.00176 -0.48042 D154 1.60064 0.00000 -0.00346 0.00022 -0.00323 1.59740 D155 -2.61614 -0.00001 -0.00287 0.00017 -0.00274 -2.61889 D156 1.68016 -0.00017 -0.00380 0.00093 -0.00273 1.67744 D157 -2.52373 -0.00010 -0.00451 0.00018 -0.00420 -2.52793 D158 -0.45732 -0.00011 -0.00391 0.00013 -0.00371 -0.46104 D159 -2.49569 -0.00013 -0.00283 0.00073 -0.00209 -2.49778 D160 -0.41639 -0.00006 -0.00353 -0.00002 -0.00356 -0.41996 D161 1.65001 -0.00007 -0.00294 -0.00007 -0.00307 1.64694 D162 1.53419 0.00003 0.00045 0.00019 0.00067 1.53486 D163 -2.65404 -0.00005 0.00055 -0.00029 0.00028 -2.65376 D164 -0.53462 -0.00001 0.00066 -0.00054 0.00012 -0.53450 D165 -0.60998 0.00007 0.00214 0.00001 0.00211 -0.60788 D166 1.48497 -0.00001 0.00224 -0.00048 0.00172 1.48669 D167 -2.67879 0.00003 0.00235 -0.00073 0.00156 -2.67723 D168 -2.72378 0.00005 0.00131 -0.00003 0.00126 -2.72252 D169 -0.62883 -0.00003 0.00141 -0.00052 0.00087 -0.62795 D170 1.49059 0.00001 0.00153 -0.00077 0.00071 1.49131 D171 0.18312 0.00000 -0.00194 0.00112 -0.00046 0.18266 D172 -1.85993 0.00003 -0.00285 0.00118 -0.00129 -1.86122 D173 2.26160 0.00013 -0.00158 0.00218 0.00122 2.26282 D174 -2.05493 -0.00003 -0.00132 0.00423 0.00293 -2.05200 D175 2.15354 -0.00005 -0.00159 0.00375 0.00225 2.15578 D176 0.05524 -0.00001 -0.00150 0.00344 0.00191 0.05715 D177 0.02989 0.00006 -0.00176 0.00469 0.00299 0.03288 D178 -2.04483 0.00003 -0.00204 0.00422 0.00231 -2.04252 D179 2.14007 0.00007 -0.00194 0.00391 0.00197 2.14204 D180 2.13615 -0.00001 -0.00254 0.00307 0.00027 2.13642 D181 0.06143 -0.00004 -0.00282 0.00259 -0.00041 0.06102 D182 -2.03686 0.00000 -0.00272 0.00229 -0.00075 -2.03762 D183 0.11646 0.00007 0.00217 0.00035 0.00228 0.11874 D184 2.51676 -0.00020 0.00457 -0.01554 -0.01144 2.50532 D185 0.25426 -0.00002 0.00261 -0.00291 -0.00027 0.25398 D186 -1.81499 0.00000 0.00329 -0.00219 0.00111 -1.81388 D187 2.37827 -0.00002 0.00252 -0.00205 0.00053 2.37880 D188 2.36938 0.00000 0.00172 -0.00314 -0.00141 2.36798 D189 0.30014 0.00002 0.00240 -0.00243 -0.00003 0.30011 D190 -1.78979 0.00000 0.00163 -0.00229 -0.00060 -1.79039 D191 -1.83254 -0.00001 0.00260 -0.00378 -0.00123 -1.83377 D192 2.38141 0.00001 0.00328 -0.00306 0.00015 2.38156 D193 0.29148 -0.00002 0.00251 -0.00292 -0.00042 0.29105 D194 2.40088 -0.00005 -0.00057 -0.00032 -0.00088 2.40000 D195 -1.80407 -0.00005 -0.00080 0.00015 -0.00067 -1.80474 D196 0.27933 -0.00006 -0.00105 0.00028 -0.00080 0.27853 D197 0.31467 0.00004 0.00027 -0.00104 -0.00076 0.31390 D198 2.39290 0.00003 0.00003 -0.00057 -0.00055 2.39236 D199 -1.80688 0.00002 -0.00021 -0.00044 -0.00068 -1.80756 D200 -1.78281 -0.00001 -0.00033 -0.00094 -0.00127 -1.78408 D201 0.29543 -0.00001 -0.00057 -0.00047 -0.00105 0.29438 D202 2.37883 -0.00003 -0.00081 -0.00034 -0.00118 2.37765 D203 0.07249 0.00006 0.00088 -0.00001 0.00090 0.07339 D204 -1.99308 0.00004 0.00025 0.00207 0.00234 -1.99074 D205 2.17485 0.00000 -0.00026 0.00269 0.00247 2.17732 D206 -2.04347 0.00006 0.00003 0.00049 0.00052 -2.04295 D207 2.17414 0.00003 -0.00060 0.00258 0.00196 2.17610 D208 0.05889 0.00000 -0.00111 0.00320 0.00209 0.06098 D209 2.16870 0.00005 0.00045 0.00036 0.00083 2.16953 D210 0.10313 0.00003 -0.00018 0.00245 0.00227 0.10539 D211 -2.01213 0.00000 -0.00069 0.00307 0.00240 -2.00973 D212 2.09596 -0.00005 0.00204 -0.00178 0.00026 2.09622 D213 -1.10549 0.00001 -0.00042 0.00171 0.00129 -1.10420 D214 -0.05794 -0.00003 0.00180 -0.00163 0.00017 -0.05777 D215 3.02379 0.00002 -0.00067 0.00186 0.00120 3.02499 D216 -2.11071 -0.00005 0.00163 -0.00122 0.00042 -2.11029 D217 0.97102 0.00000 -0.00084 0.00227 0.00145 0.97247 D218 -0.05977 0.00004 -0.00213 0.00245 0.00033 -0.05944 D219 3.07209 0.00006 -0.00230 0.00320 0.00091 3.07300 D220 -3.13886 -0.00002 0.00044 -0.00120 -0.00076 -3.13961 D221 -0.00700 0.00000 0.00026 -0.00044 -0.00018 -0.00717 D222 0.08110 -0.00011 0.00083 -0.00243 -0.00160 0.07950 D223 -3.07376 -0.00006 0.00331 -0.00420 -0.00090 -3.07466 D224 -3.11843 -0.00006 -0.00157 0.00095 -0.00061 -3.11904 D225 0.00989 0.00000 0.00091 -0.00082 0.00009 0.00998 D226 -0.00323 0.00000 -0.00085 0.00097 0.00012 -0.00312 D227 3.13578 0.00002 -0.00092 0.00110 0.00018 3.13596 D228 3.12858 0.00003 -0.00104 0.00173 0.00070 3.12927 D229 -0.01560 0.00004 -0.00110 0.00186 0.00076 -0.01484 D230 3.14122 0.00000 0.00110 -0.00100 0.00009 3.14131 D231 0.01096 -0.00001 0.00029 -0.00025 0.00004 0.01100 D232 0.00218 -0.00001 0.00116 -0.00113 0.00003 0.00221 D233 -3.12807 -0.00002 0.00035 -0.00038 -0.00003 -3.12810 D234 2.21609 -0.00003 -0.00083 -0.00283 -0.00366 2.21243 D235 0.11752 -0.00002 -0.00109 -0.00276 -0.00384 0.11368 D236 -1.97930 -0.00002 -0.00083 -0.00282 -0.00365 -1.98295 D237 -0.92816 -0.00002 -0.00090 -0.00270 -0.00360 -0.93175 D238 -3.02673 0.00000 -0.00115 -0.00262 -0.00378 -3.03050 D239 1.15964 -0.00001 -0.00090 -0.00268 -0.00359 1.15606 D240 -0.00812 0.00000 0.00086 -0.00097 -0.00012 -0.00823 D241 3.10514 0.00003 0.00136 -0.00060 0.00076 3.10590 D242 -3.13840 0.00000 0.00005 -0.00023 -0.00018 -3.13858 D243 -0.02515 0.00002 0.00056 0.00015 0.00070 -0.02444 D244 3.12552 0.00006 0.00110 -0.00033 0.00077 3.12628 D245 -0.00246 0.00000 -0.00144 0.00149 0.00005 -0.00240 D246 0.01133 0.00003 0.00061 -0.00070 -0.00009 0.01123 D247 -3.11665 -0.00002 -0.00193 0.00112 -0.00080 -3.11745 D248 -2.07383 -0.00002 -0.00036 -0.00097 -0.00133 -2.07516 D249 2.14609 -0.00001 -0.00053 -0.00066 -0.00120 2.14489 D250 0.03181 -0.00002 -0.00012 -0.00105 -0.00117 0.03065 D251 1.03917 0.00000 0.00015 -0.00059 -0.00044 1.03873 D252 -1.02410 0.00001 -0.00002 -0.00028 -0.00030 -1.02441 D253 -3.13837 0.00001 0.00039 -0.00067 -0.00028 -3.13865 D254 -1.04416 -0.00002 0.00057 -0.00406 -0.00345 -1.04760 D255 1.01522 0.00002 0.00069 -0.00355 -0.00282 1.01240 D256 -3.13746 0.00003 0.00048 -0.00300 -0.00249 -3.13994 D257 1.12609 -0.00008 0.00176 -0.00596 -0.00419 1.12190 D258 -3.09772 -0.00004 0.00188 -0.00545 -0.00356 -3.10129 D259 -0.96722 -0.00003 0.00167 -0.00490 -0.00323 -0.97045 D260 -3.13385 -0.00003 0.00170 -0.00498 -0.00333 -3.13718 D261 -1.07447 0.00001 0.00181 -0.00448 -0.00271 -1.07718 D262 1.05603 0.00002 0.00160 -0.00393 -0.00237 1.05366 D263 -0.10016 -0.00019 -0.00292 -0.00117 -0.00400 -0.10416 D264 3.03547 -0.00005 -0.00246 -0.00194 -0.00417 3.03130 D265 2.05354 -0.00020 -0.00378 0.00062 -0.00317 2.05037 D266 -1.09402 -0.00007 -0.00331 -0.00015 -0.00335 -1.09736 D267 -2.18227 -0.00006 -0.00397 0.00148 -0.00251 -2.18478 D268 0.95336 0.00007 -0.00350 0.00072 -0.00269 0.95067 D269 3.03710 -0.00013 -0.00095 -0.00163 -0.00256 3.03454 D270 0.24532 0.00006 -0.00093 0.00794 0.00676 0.25208 D271 -0.23556 -0.00002 -0.00062 -0.00087 -0.00161 -0.23717 D272 -3.02734 0.00017 -0.00059 0.00870 0.00771 -3.01962 D273 -1.62771 0.00012 0.00070 -0.00045 0.00014 -1.62757 D274 1.86370 0.00031 0.00072 0.00912 0.00946 1.87316 D275 1.28205 -0.00009 -0.00076 -0.00200 -0.00282 1.27923 D276 -1.50972 0.00010 -0.00073 0.00757 0.00650 -1.50322 D277 -2.47428 0.00035 -0.00016 0.01218 0.01264 -2.46164 D278 -0.13166 0.00002 0.00227 -0.00554 -0.00315 -0.13481 D279 0.67355 0.00021 -0.00065 0.01299 0.01283 0.68638 D280 3.01617 -0.00012 0.00179 -0.00473 -0.00296 3.01321 D281 3.11851 -0.00005 0.00235 -0.00059 0.00170 3.12021 D282 -0.02925 0.00008 0.00283 -0.00138 0.00151 -0.02774 D283 1.06031 -0.00004 0.00317 -0.00508 -0.00191 1.05840 D284 -3.13930 -0.00003 0.00284 -0.00501 -0.00217 -3.14147 D285 -1.05511 -0.00006 0.00330 -0.00513 -0.00183 -1.05694 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.032725 0.001800 NO RMS Displacement 0.005777 0.001200 NO Predicted change in Energy=-3.948295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 01:22:29 2015, MaxMem= 5426380800 cpu: 6.5 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.04D-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 8 0 -1.326754 -0.120223 1.583666 2 7 0 1.098633 0.941831 -1.325607 3 7 0 -1.699022 1.292837 -1.007790 4 8 0 1.345767 -0.562643 0.950056 5 8 0 -0.686262 -1.359139 -0.767407 6 6 0 2.433253 -1.079619 0.400894 7 6 0 3.350553 -1.763394 1.232636 8 6 0 4.512476 -2.290552 0.683561 9 1 0 5.206206 -2.816845 1.338290 10 6 0 4.823991 -2.165289 -0.674997 11 6 0 3.919521 -1.478817 -1.477631 12 1 0 4.137476 -1.350037 -2.537533 13 6 0 2.730723 -0.947161 -0.970216 14 6 0 3.032980 -1.900907 2.696329 15 1 0 2.935887 -0.918685 3.174876 16 1 0 3.813182 -2.463416 3.218818 17 6 0 0.308303 1.610094 -2.399853 18 6 0 -0.959043 2.266691 -1.845134 19 1 0 2.075701 -2.414449 2.843620 20 6 0 6.085966 -2.767244 -1.243463 21 1 0 5.969138 -3.842490 -1.429153 22 1 0 6.930863 -2.647565 -0.556250 23 1 0 6.357059 -2.298308 -2.195125 24 6 0 1.778797 -0.260150 -1.915632 25 1 0 0.980347 -0.944941 -2.215315 26 1 0 2.325985 0.047196 -2.817344 27 6 0 2.136268 1.937724 -0.895555 28 1 0 3.059931 1.398761 -0.681181 29 1 0 1.818862 2.409216 0.030327 30 6 0 2.300445 2.969771 -2.030196 31 1 0 3.312342 2.953574 -2.442286 32 1 0 2.121688 3.979748 -1.650443 33 6 0 1.262524 2.587353 -3.099162 34 1 0 1.745662 2.091358 -3.945671 35 1 0 0.728070 3.453863 -3.499011 36 1 0 -0.005870 0.829288 -3.096469 37 1 0 -1.583402 2.534050 -2.713992 38 6 0 -0.804178 3.514778 -0.969511 39 1 0 0.095336 3.460902 -0.359124 40 1 0 -0.737496 4.415229 -1.585439 41 6 0 -2.050947 3.508285 -0.067225 42 1 0 -1.795987 3.768207 0.963605 43 1 0 -2.787639 4.240659 -0.408064 44 6 0 -2.635597 2.086240 -0.169143 45 1 0 -3.616356 2.115234 -0.659500 46 1 0 -2.762514 1.583619 0.789571 47 6 0 -2.454849 0.355286 -1.888106 48 1 0 -3.280895 0.908013 -2.358212 49 1 0 -1.772944 0.042815 -2.683886 50 6 0 -2.951287 -0.878810 -1.200816 51 6 0 -4.298510 -1.222641 -1.116885 52 1 0 -5.048621 -0.543220 -1.520518 53 6 0 -4.692944 -2.425614 -0.534612 54 6 0 -3.692476 -3.273721 -0.042999 55 1 0 -3.984254 -4.218087 0.415538 56 6 0 -2.338134 -2.955581 -0.103243 57 6 0 -1.966167 -1.734593 -0.692294 58 6 0 -6.148672 -2.811814 -0.428353 59 1 0 -6.332002 -3.804416 -0.856088 60 1 0 -6.788763 -2.097916 -0.956727 61 1 0 -6.480353 -2.844270 0.616716 62 6 0 -1.272459 -3.850371 0.466776 63 1 0 -0.717500 -3.330101 1.256315 64 1 0 -0.539270 -4.133008 -0.297059 65 1 0 -1.704943 -4.763478 0.887952 66 6 0 -1.155062 0.561811 2.757992 67 6 0 -0.514764 -0.289763 3.864497 68 1 0 -1.168840 -1.144615 4.056138 69 1 0 0.454080 -0.663246 3.521611 70 1 0 -0.389445 0.276506 4.793181 71 13 0 -0.174359 0.097426 0.191931 72 1 0 -2.112569 0.965016 3.135936 73 6 0 -0.279616 1.763744 2.448130 74 8 0 0.203293 1.879151 1.327796 75 8 0 -0.078379 2.642579 3.397569 76 6 0 0.775048 3.756491 3.088504 77 1 0 0.353018 4.332452 2.261876 78 1 0 0.808241 4.354324 3.996889 79 1 0 1.771803 3.398702 2.822610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1250638 0.0915008 0.0795106 Leave Link 202 at Sat May 16 01:22:31 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5164.5599261860 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0919866232 Hartrees. Nuclear repulsion after empirical dispersion term = 5164.4679395628 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4550 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 = 348 GePol: Fraction of low-weight points (<1% of avg) = 7.65% GePol: Cavity surface area = 581.540 Ang**2 GePol: Cavity volume = 722.624 Ang**3 Leave Link 301 at Sat May 16 01:22:32 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 691 691 691 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 01:22:35 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 01:22:36 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00507766561 Leave Link 401 at Sat May 16 01:22:50 2015, MaxMem= 5426380800 cpu: 154.5 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84625888870 DIIS: error= 2.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84625888870 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 2.74D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=4.56D-05 MaxDP=3.85D-03 OVMax= 2.00D-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= -1895.84650702161 Delta-E= -0.000248132912 Rises=F Damp=F DIIS: error= 7.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84650702161 IErMin= 2 ErrMin= 7.09D-05 ErrMax= 7.09D-05 EMaxC= 1.00D-01 BMatC= 9.17D-06 BMatP= 1.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=7.84D-04 DE=-2.48D-04 OVMax= 8.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.98D-06 CP: 1.00D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84651697808 Delta-E= -0.000009956470 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84651697808 IErMin= 2 ErrMin= 7.09D-05 ErrMax= 9.35D-05 EMaxC= 1.00D-01 BMatC= 9.71D-06 BMatP= 9.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.620D+00 0.481D+00 Coeff: -0.101D+00 0.620D+00 0.481D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=4.70D-04 DE=-9.96D-06 OVMax= 3.99D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 1.00D+00 1.13D+00 7.69D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84652363130 Delta-E= -0.000006653215 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84652363130 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 9.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02-0.464D-01 0.740D-01 0.974D+00 Coeff: -0.157D-02-0.464D-01 0.740D-01 0.974D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.98D-04 DE=-6.65D-06 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 1.13D+00 8.70D-01 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84652386468 Delta-E= -0.000000233382 Rises=F Damp=F DIIS: error= 8.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84652386468 IErMin= 5 ErrMin= 8.93D-06 ErrMax= 8.93D-06 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-02-0.706D-01 0.436D-02 0.515D+00 0.545D+00 Coeff: 0.650D-02-0.706D-01 0.436D-02 0.515D+00 0.545D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=3.49D-05 DE=-2.33D-07 OVMax= 4.53D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.13D+00 8.90D-01 1.19D+00 8.61D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84652392062 Delta-E= -0.000000055941 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84652392062 IErMin= 6 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 6.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-02-0.113D-01-0.871D-02-0.102D-01 0.120D+00 0.909D+00 Coeff: 0.177D-02-0.113D-01-0.871D-02-0.102D-01 0.120D+00 0.909D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=1.25D-05 DE=-5.59D-08 OVMax= 2.94D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.13D+00 8.99D-01 1.21D+00 9.26D-01 CP: 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84652392578 Delta-E= -0.000000005159 Rises=F Damp=F DIIS: error= 6.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84652392578 IErMin= 7 ErrMin= 6.55D-07 ErrMax= 6.55D-07 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 2.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-03 0.546D-02-0.338D-02-0.698D-01-0.357D-01 0.297D+00 Coeff-Com: 0.807D+00 Coeff: -0.253D-03 0.546D-02-0.338D-02-0.698D-01-0.357D-01 0.297D+00 Coeff: 0.807D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=9.84D-08 MaxDP=5.50D-06 DE=-5.16D-09 OVMax= 1.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.20D-08 CP: 1.00D+00 1.13D+00 9.01D-01 1.21D+00 9.73D-01 CP: 1.28D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84652392649 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84652392649 IErMin= 8 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 5.02D-11 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-03 0.304D-02 0.598D-04-0.190D-01-0.256D-01-0.201D-01 Coeff-Com: 0.245D+00 0.816D+00 Coeff: -0.285D-03 0.304D-02 0.598D-04-0.190D-01-0.256D-01-0.201D-01 Coeff: 0.245D+00 0.816D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=3.45D-08 MaxDP=3.90D-06 DE=-7.13D-10 OVMax= 4.79D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.13D+00 9.01D-01 1.21D+00 9.77D-01 CP: 1.33D+00 1.11D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84652392671 Delta-E= -0.000000000216 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84652392671 IErMin= 9 ErrMin= 7.83D-08 ErrMax= 7.83D-08 EMaxC= 1.00D-01 BMatC= 6.72D-12 BMatP= 5.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-04 0.348D-03 0.427D-03 0.208D-02-0.406D-02-0.415D-01 Coeff-Com: -0.151D-01 0.252D+00 0.806D+00 Coeff: -0.634D-04 0.348D-03 0.427D-03 0.208D-02-0.406D-02-0.415D-01 Coeff: -0.151D-01 0.252D+00 0.806D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.37D-06 DE=-2.16D-10 OVMax= 1.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.82D-09 CP: 1.00D+00 1.13D+00 9.01D-01 1.21D+00 9.77D-01 CP: 1.33D+00 1.14D+00 1.27D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84652392665 Delta-E= 0.000000000057 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1895.84652392671 IErMin=10 ErrMin= 3.56D-08 ErrMax= 3.56D-08 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 6.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.409D-03 0.169D-03 0.428D-02 0.268D-02-0.145D-01 Coeff-Com: -0.480D-01-0.400D-01 0.325D+00 0.771D+00 Coeff: 0.253D-04-0.409D-03 0.169D-03 0.428D-02 0.268D-02-0.145D-01 Coeff: -0.480D-01-0.400D-01 0.325D+00 0.771D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.20D-09 MaxDP=3.54D-07 DE= 5.73D-11 OVMax= 7.41D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84652393 A.U. after 10 cycles Convg = 0.6198D-08 -V/T = 2.0049 KE= 1.886554519735D+03 PE=-1.476365879957D+04 EE= 5.816789816343D+03 Leave Link 502 at Sat May 16 01:33:15 2015, MaxMem= 5426380800 cpu: 7453.7 (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 = 223 Leave Link 701 at Sat May 16 01:33:46 2015, MaxMem= 5426380800 cpu: 372.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 01:33:46 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 Sat May 16 01:39:59 2015, MaxMem= 5426380800 cpu: 4471.0 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.90801780D-01 4.41304168D+00-7.50521519D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000509883 0.000001275 -0.000309581 2 7 0.000008974 0.000288459 -0.000545449 3 7 0.000345662 -0.000186591 0.000427470 4 8 0.000320439 0.000128571 -0.000273932 5 8 0.000152235 -0.000160990 -0.000277502 6 6 -0.000151489 -0.000226524 0.000104667 7 6 -0.000116440 0.000130594 -0.000008156 8 6 0.000110793 -0.000002055 -0.000065621 9 1 -0.000025342 -0.000022508 -0.000008253 10 6 0.000029164 -0.000088548 0.000090661 11 6 -0.000099441 0.000050746 0.000009101 12 1 0.000005117 0.000011277 -0.000004845 13 6 -0.000005494 0.000086072 0.000034639 14 6 -0.000035915 0.000002939 0.000006806 15 1 -0.000045350 0.000006330 -0.000001357 16 1 0.000004657 -0.000006153 0.000003070 17 6 0.000246879 -0.000200990 0.000064210 18 6 -0.000022905 0.000101570 0.000058513 19 1 -0.000006737 -0.000002506 0.000011494 20 6 0.000002157 -0.000012176 -0.000050509 21 1 0.000006498 0.000003544 0.000011934 22 1 -0.000002671 0.000006124 -0.000001565 23 1 -0.000009335 0.000002612 0.000005900 24 6 0.000008288 0.000024885 0.000012920 25 1 0.000002330 -0.000006983 -0.000067151 26 1 0.000043741 -0.000008808 0.000025900 27 6 0.000216650 -0.000026030 -0.000299694 28 1 0.000024633 0.000012202 -0.000036358 29 1 -0.000307702 -0.000494120 0.000016581 30 6 -0.000047718 -0.000020469 0.000144508 31 1 0.000025903 0.000076181 0.000032550 32 1 0.000006854 0.000010263 0.000042877 33 6 -0.000077045 -0.000056922 0.000055114 34 1 -0.000043679 -0.000004132 -0.000058989 35 1 0.000032346 -0.000034431 -0.000054958 36 1 -0.000076457 0.000040151 -0.000025131 37 1 -0.000018976 0.000012060 -0.000020775 38 6 -0.000171924 -0.000085074 -0.000089997 39 1 0.000178118 0.000013520 0.000077504 40 1 0.000066612 0.000016154 -0.000009520 41 6 -0.000118979 -0.000051206 0.000123023 42 1 0.000066450 0.000020922 -0.000035975 43 1 0.000023134 -0.000035649 0.000051386 44 6 -0.000162432 0.000240523 -0.000181478 45 1 -0.000001469 0.000033739 -0.000019787 46 1 0.000087394 -0.000088585 0.000065437 47 6 0.000025460 -0.000113878 -0.000054599 48 1 0.000006515 -0.000009117 -0.000046454 49 1 0.000019332 0.000032699 0.000003527 50 6 0.000006645 -0.000073744 -0.000161287 51 6 0.000070224 0.000115348 -0.000031576 52 1 -0.000027421 -0.000021833 0.000009683 53 6 0.000062649 -0.000037394 0.000083145 54 6 -0.000049915 0.000032149 -0.000029876 55 1 -0.000005209 0.000003529 0.000011860 56 6 -0.000003964 -0.000027115 0.000032154 57 6 -0.000345893 0.000047297 0.000027800 58 6 -0.000020429 0.000002103 0.000004031 59 1 -0.000007220 0.000023566 -0.000034493 60 1 -0.000000753 0.000008674 -0.000011676 61 1 0.000002970 -0.000024442 -0.000009838 62 6 0.000042204 -0.000042828 -0.000003964 63 1 -0.000031548 0.000026613 -0.000020645 64 1 -0.000017469 -0.000002568 0.000002838 65 1 -0.000006978 0.000004344 -0.000009142 66 6 0.000447533 -0.000222122 0.000189818 67 6 -0.000182564 0.000021013 -0.000151905 68 1 -0.000024043 0.000034995 0.000005108 69 1 0.000154813 -0.000016066 -0.000036258 70 1 0.000026907 -0.000012662 0.000018347 71 13 0.000371501 0.000743043 0.001680061 72 1 0.000028403 0.000020430 -0.000017363 73 6 -0.000370171 -0.000701861 0.000524905 74 8 -0.000200877 0.000721497 -0.000785821 75 8 0.000070432 -0.000094698 -0.000311631 76 6 -0.000053952 0.000121814 0.000008073 77 1 0.000015232 -0.000007436 -0.000001215 78 1 0.000004890 -0.000006640 0.000036723 79 1 0.000035049 -0.000043974 0.000049990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680061 RMS 0.000193141 Leave Link 716 at Sat May 16 01:39:59 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000581758 RMS 0.000069874 Search for a local minimum. Step number 14 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69874D-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 DE= -5.45D-05 DEPred=-3.95D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 5.34D-02 DXNew= 3.5718D+00 1.6012D-01 Trust test= 1.38D+00 RLast= 5.34D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00324 0.00399 0.00568 0.00613 Eigenvalues --- 0.00643 0.00695 0.00711 0.00761 0.00957 Eigenvalues --- 0.00975 0.01125 0.01153 0.01235 0.01445 Eigenvalues --- 0.01462 0.01517 0.01527 0.01559 0.01572 Eigenvalues --- 0.01598 0.01787 0.01861 0.01970 0.02069 Eigenvalues --- 0.02088 0.02102 0.02133 0.02135 0.02154 Eigenvalues --- 0.02160 0.02169 0.02180 0.02184 0.02191 Eigenvalues --- 0.02241 0.02299 0.02480 0.02573 0.02736 Eigenvalues --- 0.03149 0.03420 0.03738 0.03898 0.04042 Eigenvalues --- 0.04117 0.04159 0.04295 0.04444 0.04632 Eigenvalues --- 0.04745 0.04776 0.04949 0.05022 0.05181 Eigenvalues --- 0.05230 0.05251 0.05393 0.05526 0.05551 Eigenvalues --- 0.05591 0.05695 0.05747 0.05795 0.05861 Eigenvalues --- 0.05930 0.05972 0.06213 0.06281 0.06795 Eigenvalues --- 0.07060 0.07077 0.07087 0.07090 0.07104 Eigenvalues --- 0.07120 0.07125 0.07135 0.07153 0.07201 Eigenvalues --- 0.07221 0.07241 0.07292 0.07329 0.07464 Eigenvalues --- 0.07744 0.07837 0.07994 0.08580 0.08764 Eigenvalues --- 0.09201 0.09266 0.09492 0.09776 0.10267 Eigenvalues --- 0.10317 0.10504 0.10679 0.10763 0.11164 Eigenvalues --- 0.11384 0.11895 0.13100 0.13709 0.14452 Eigenvalues --- 0.15778 0.15963 0.15994 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 --- 0.16001 0.16001 0.16003 0.16009 0.16050 Eigenvalues --- 0.16057 0.16133 0.16157 0.16714 0.16813 Eigenvalues --- 0.18255 0.19324 0.19739 0.20376 0.21587 Eigenvalues --- 0.22518 0.23474 0.23479 0.23527 0.23584 Eigenvalues --- 0.24225 0.24851 0.24970 0.24983 0.24998 Eigenvalues --- 0.25002 0.25006 0.25119 0.25324 0.25766 Eigenvalues --- 0.26027 0.26246 0.26632 0.27272 0.27610 Eigenvalues --- 0.27768 0.28681 0.28767 0.29090 0.29269 Eigenvalues --- 0.29665 0.30557 0.30628 0.30938 0.31121 Eigenvalues --- 0.31234 0.31413 0.31427 0.31945 0.31976 Eigenvalues --- 0.32384 0.33003 0.33370 0.33674 0.33918 Eigenvalues --- 0.33929 0.33949 0.33980 0.33994 0.34030 Eigenvalues --- 0.34053 0.34061 0.34073 0.34112 0.34118 Eigenvalues --- 0.34141 0.34153 0.34181 0.34250 0.34288 Eigenvalues --- 0.34308 0.34315 0.34319 0.34338 0.34342 Eigenvalues --- 0.34381 0.34418 0.34470 0.34535 0.34625 Eigenvalues --- 0.34656 0.34762 0.34848 0.34866 0.34889 Eigenvalues --- 0.34903 0.34916 0.35222 0.37198 0.37234 Eigenvalues --- 0.37248 0.37371 0.39055 0.39270 0.40212 Eigenvalues --- 0.41534 0.41600 0.42016 0.42306 0.44008 Eigenvalues --- 0.44152 0.45129 0.45421 0.46528 0.46577 Eigenvalues --- 0.46847 0.47114 0.54193 0.55920 0.58884 Eigenvalues --- 0.86904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.80599857D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49735 -0.50042 0.07960 -0.15457 0.07804 Iteration 1 RMS(Cart)= 0.00629496 RMS(Int)= 0.00003231 Iteration 2 RMS(Cart)= 0.00005720 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001513 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58671 -0.00006 -0.00005 0.00017 0.00010 2.58681 R2 3.43926 0.00002 0.00279 0.00106 0.00385 3.44310 R3 2.81892 -0.00024 -0.00114 -0.00064 -0.00174 2.81719 R4 2.83806 0.00001 -0.00010 -0.00029 -0.00039 2.83767 R5 2.83675 -0.00025 -0.00124 -0.00099 -0.00218 2.83457 R6 4.06904 0.00036 0.00041 0.00308 0.00352 4.07256 R7 2.80107 0.00001 -0.00020 -0.00012 -0.00034 2.80074 R8 2.80927 0.00004 0.00106 0.00037 0.00143 2.81071 R9 2.81894 0.00018 -0.00087 0.00032 -0.00054 2.81840 R10 4.30631 -0.00028 -0.00206 -0.00195 -0.00402 4.30229 R11 2.50092 -0.00030 0.00025 -0.00014 0.00011 2.50103 R12 3.44388 -0.00011 -0.00019 -0.00003 -0.00022 3.44366 R13 2.52458 0.00025 0.00002 0.00056 0.00057 2.52515 R14 3.43491 0.00033 -0.00088 0.00130 0.00042 3.43534 R15 2.67300 -0.00018 -0.00045 -0.00017 -0.00062 2.67238 R16 2.66309 -0.00001 0.00015 0.00010 0.00025 2.66334 R17 2.62491 0.00008 0.00014 0.00021 0.00035 2.62526 R18 2.84224 0.00004 0.00002 -0.00001 0.00002 2.84225 R19 2.05878 -0.00001 0.00001 -0.00002 -0.00001 2.05877 R20 2.64454 -0.00002 -0.00009 -0.00019 -0.00028 2.64427 R21 2.62769 0.00012 0.00010 0.00015 0.00025 2.62794 R22 2.85222 0.00001 -0.00005 0.00003 -0.00001 2.85221 R23 2.05926 0.00001 -0.00002 0.00002 0.00000 2.05926 R24 2.64114 -0.00005 -0.00011 -0.00014 -0.00025 2.64088 R25 2.84839 0.00005 0.00006 0.00000 0.00006 2.84845 R26 2.07284 0.00001 -0.00007 0.00003 -0.00005 2.07280 R27 2.06847 0.00001 0.00000 0.00002 0.00002 2.06850 R28 2.07165 0.00000 0.00004 -0.00001 0.00002 2.07167 R29 2.89381 0.00008 0.00033 0.00063 0.00096 2.89477 R30 2.89973 -0.00006 0.00051 -0.00038 0.00011 2.89984 R31 2.06460 0.00002 0.00019 -0.00001 0.00017 2.06477 R32 2.08403 0.00003 -0.00014 0.00006 -0.00008 2.08395 R33 2.89592 -0.00003 0.00009 0.00016 0.00025 2.89617 R34 2.07378 -0.00001 0.00000 -0.00003 -0.00004 2.07375 R35 2.07047 0.00000 -0.00001 -0.00001 -0.00002 2.07045 R36 2.06927 -0.00001 0.00002 -0.00002 0.00000 2.06927 R37 2.06687 0.00003 -0.00012 0.00005 -0.00007 2.06680 R38 2.07609 0.00000 0.00006 -0.00003 0.00004 2.07612 R39 2.06109 0.00001 0.00006 0.00008 0.00014 2.06123 R40 2.05304 0.00006 0.00028 -0.00012 0.00013 2.05317 R41 2.91501 -0.00010 0.00101 -0.00027 0.00074 2.91576 R42 4.04174 -0.00012 -0.00055 -0.00245 -0.00303 4.03872 R43 2.06492 0.00001 -0.00003 0.00003 0.00000 2.06493 R44 2.06683 0.00003 -0.00007 0.00002 -0.00005 2.06678 R45 2.90687 0.00008 0.00044 0.00021 0.00062 2.90749 R46 2.06665 0.00004 -0.00003 0.00008 0.00005 2.06670 R47 2.06695 -0.00003 -0.00004 -0.00007 -0.00011 2.06684 R48 2.05677 0.00018 -0.00076 0.00044 -0.00032 2.05645 R49 2.06545 0.00002 -0.00002 0.00007 0.00004 2.06549 R50 2.90833 0.00008 -0.00025 0.00010 -0.00014 2.90819 R51 2.06592 -0.00002 0.00003 -0.00015 -0.00013 2.06580 R52 2.06600 -0.00005 0.00006 -0.00012 -0.00006 2.06594 R53 2.91190 -0.00003 -0.00001 -0.00030 -0.00030 2.91160 R54 2.07283 0.00002 0.00002 0.00007 0.00009 2.07292 R55 2.05960 0.00009 -0.00025 0.00030 0.00005 2.05965 R56 2.07772 0.00000 0.00004 0.00001 0.00005 2.07777 R57 2.06655 0.00000 0.00025 -0.00009 0.00015 2.06670 R58 2.82943 -0.00004 0.00055 -0.00035 0.00020 2.82963 R59 2.63227 -0.00005 -0.00007 -0.00013 -0.00020 2.63207 R60 2.64657 -0.00009 0.00027 -0.00034 -0.00008 2.64649 R61 2.05902 0.00000 0.00002 -0.00001 0.00001 2.05903 R62 2.63328 0.00004 0.00003 0.00009 0.00012 2.63340 R63 2.64690 -0.00005 0.00003 -0.00011 -0.00008 2.64682 R64 2.85316 0.00002 -0.00008 0.00006 -0.00002 2.85315 R65 2.05904 0.00001 0.00000 0.00001 0.00001 2.05904 R66 2.63146 0.00000 0.00004 0.00002 0.00006 2.63152 R67 2.65650 0.00005 -0.00026 0.00005 -0.00021 2.65629 R68 2.84166 0.00001 -0.00004 0.00000 -0.00004 2.84162 R69 2.07167 0.00000 0.00000 0.00001 0.00001 2.07168 R70 2.06884 0.00001 0.00001 0.00002 0.00002 2.06886 R71 2.07288 0.00000 0.00000 -0.00001 -0.00002 2.07286 R72 2.07184 -0.00002 0.00002 -0.00005 -0.00002 2.07182 R73 2.07086 -0.00002 0.00005 -0.00003 0.00001 2.07088 R74 2.06853 0.00000 0.00001 0.00000 0.00001 2.06854 R75 2.90275 -0.00014 0.00036 -0.00062 -0.00026 2.90249 R76 2.08918 -0.00002 -0.00029 -0.00013 -0.00042 2.08877 R77 2.87031 -0.00020 0.00052 -0.00031 0.00019 2.87050 R78 2.06605 -0.00002 0.00005 0.00000 0.00005 2.06610 R79 2.06640 0.00015 -0.00012 0.00008 -0.00005 2.06635 R80 2.06907 0.00002 -0.00003 0.00016 0.00013 2.06920 R81 4.05625 -0.00058 -0.00452 -0.00667 -0.01116 4.04509 R82 2.31572 0.00043 -0.00045 0.00065 0.00020 2.31592 R83 2.47423 -0.00019 0.00036 -0.00034 0.00002 2.47425 R84 2.71533 0.00006 0.00024 0.00020 0.00044 2.71577 R85 2.06418 0.00000 0.00009 -0.00008 0.00001 2.06419 R86 2.05596 0.00003 -0.00002 0.00002 0.00000 2.05595 R87 2.06338 0.00003 -0.00002 0.00004 0.00002 2.06340 A1 2.11418 -0.00010 -0.00293 -0.00309 -0.00595 2.10822 A2 1.89185 0.00004 0.00042 0.00111 0.00153 1.89338 A3 1.84973 0.00001 0.00026 0.00035 0.00062 1.85035 A4 1.94979 -0.00002 0.00088 0.00039 0.00123 1.95102 A5 1.90759 -0.00002 0.00160 -0.00076 0.00082 1.90841 A6 1.80367 0.00004 -0.00024 0.00100 0.00078 1.80444 A7 2.05659 -0.00004 -0.00269 -0.00189 -0.00455 2.05205 A8 1.85725 0.00000 -0.00019 -0.00025 -0.00043 1.85682 A9 1.90975 -0.00009 0.00042 -0.00106 -0.00065 1.90910 A10 1.88394 0.00004 0.00129 0.00085 0.00214 1.88608 A11 1.92745 0.00005 0.00069 -0.00042 0.00026 1.92771 A12 1.98721 -0.00004 -0.00220 0.00058 -0.00162 1.98560 A13 1.89652 0.00003 0.00009 0.00024 0.00033 1.89685 A14 2.28402 0.00014 0.00011 0.00043 0.00054 2.28456 A15 2.05482 0.00000 -0.00163 0.00025 -0.00137 2.05344 A16 2.06886 -0.00016 -0.00020 -0.00016 -0.00036 2.06849 A17 2.14178 0.00004 -0.00005 0.00005 0.00002 2.14179 A18 2.07219 0.00012 0.00025 0.00005 0.00030 2.07249 A19 2.08689 0.00000 -0.00019 0.00012 -0.00006 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0.00248 0.00410 1.01889 D117 2.09395 0.00003 0.00113 0.00298 0.00411 2.09806 D118 -0.01473 0.00001 0.00127 0.00289 0.00417 -0.01056 D119 -2.12430 0.00001 0.00142 0.00305 0.00448 -2.11982 D120 0.00376 0.00001 0.00005 0.00062 0.00068 0.00443 D121 -3.12616 0.00001 -0.00011 0.00019 0.00008 -3.12608 D122 -3.13361 -0.00001 0.00064 -0.00025 0.00039 -3.13322 D123 0.01966 -0.00001 0.00048 -0.00068 -0.00020 0.01946 D124 3.12633 -0.00001 -0.00003 -0.00067 -0.00071 3.12563 D125 -0.01806 -0.00001 -0.00017 -0.00056 -0.00073 -0.01880 D126 -0.02700 -0.00001 0.00013 -0.00024 -0.00011 -0.02711 D127 3.11179 0.00000 -0.00001 -0.00013 -0.00013 3.11166 D128 1.39970 -0.00001 -0.00076 -0.00138 -0.00213 1.39757 D129 -0.68849 -0.00001 -0.00086 -0.00139 -0.00225 -0.69074 D130 -2.79148 0.00000 -0.00089 -0.00126 -0.00216 -2.79363 D131 -1.72972 -0.00001 -0.00092 -0.00183 -0.00275 -1.73247 D132 2.46527 -0.00001 -0.00103 -0.00184 -0.00287 2.46240 D133 0.36228 0.00000 -0.00106 -0.00171 -0.00277 0.35951 D134 0.02081 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D152 -3.01320 -0.00001 -0.00020 0.00312 0.00293 -3.01027 D153 -0.48042 -0.00002 -0.00073 -0.00088 -0.00160 -0.48202 D154 1.59740 0.00005 -0.00135 -0.00050 -0.00185 1.59555 D155 -2.61889 0.00001 -0.00103 -0.00103 -0.00207 -2.62095 D156 1.67744 -0.00006 -0.00152 -0.00073 -0.00222 1.67521 D157 -2.52793 0.00001 -0.00214 -0.00035 -0.00247 -2.53040 D158 -0.46104 -0.00003 -0.00182 -0.00088 -0.00269 -0.46372 D159 -2.49778 -0.00008 -0.00086 -0.00169 -0.00255 -2.50032 D160 -0.41996 -0.00001 -0.00148 -0.00131 -0.00280 -0.42275 D161 1.64694 -0.00005 -0.00116 -0.00184 -0.00301 1.64393 D162 1.53486 0.00003 0.00064 0.00018 0.00082 1.53568 D163 -2.65376 -0.00002 0.00044 -0.00012 0.00033 -2.65343 D164 -0.53450 0.00001 0.00031 -0.00002 0.00029 -0.53421 D165 -0.60788 0.00001 0.00177 -0.00076 0.00100 -0.60688 D166 1.48669 -0.00004 0.00157 -0.00106 0.00051 1.48720 D167 -2.67723 -0.00001 0.00144 -0.00096 0.00047 -2.67677 D168 -2.72252 0.00002 0.00128 -0.00078 0.00050 -2.72202 D169 -0.62795 -0.00003 0.00108 -0.00107 0.00001 -0.62794 D170 1.49131 0.00000 0.00095 -0.00098 -0.00003 1.49127 D171 0.18266 -0.00002 0.00131 -0.00573 -0.00435 0.17831 D172 -1.86122 0.00003 0.00064 -0.00606 -0.00535 -1.86656 D173 2.26282 0.00000 0.00210 -0.00624 -0.00403 2.25879 D174 -2.05200 -0.00008 0.00302 -0.00375 -0.00073 -2.05274 D175 2.15578 -0.00007 0.00264 -0.00343 -0.00078 2.15501 D176 0.05715 -0.00005 0.00239 -0.00370 -0.00132 0.05583 D177 0.03288 0.00000 0.00297 -0.00246 0.00052 0.03340 D178 -2.04252 0.00001 0.00260 -0.00214 0.00048 -2.04204 D179 2.14204 0.00002 0.00235 -0.00241 -0.00007 2.14197 D180 2.13642 0.00006 0.00141 -0.00216 -0.00079 2.13563 D181 0.06102 0.00007 0.00104 -0.00185 -0.00084 0.06018 D182 -2.03762 0.00009 0.00079 -0.00212 -0.00138 -2.03899 D183 0.11874 0.00004 -0.00016 0.00712 0.00693 0.12567 D184 2.50532 -0.00023 -0.00879 -0.00522 -0.01399 2.49133 D185 0.25398 0.00003 -0.00107 0.00273 0.00167 0.25566 D186 -1.81388 0.00001 -0.00054 0.00280 0.00226 -1.81161 D187 2.37880 0.00000 -0.00094 0.00271 0.00179 2.38059 D188 2.36798 0.00004 -0.00185 0.00265 0.00080 2.36877 D189 0.30011 0.00002 -0.00133 0.00271 0.00139 0.30150 D190 -1.79039 0.00001 -0.00173 0.00263 0.00091 -1.78948 D191 -1.83377 0.00005 -0.00152 0.00277 0.00124 -1.83252 D192 2.38156 0.00002 -0.00099 0.00283 0.00183 2.38339 D193 0.29105 0.00002 -0.00139 0.00275 0.00136 0.29241 D194 2.40000 0.00000 0.00006 -0.00043 -0.00037 2.39963 D195 -1.80474 -0.00001 0.00009 -0.00054 -0.00045 -1.80519 D196 0.27853 -0.00004 -0.00008 -0.00043 -0.00052 0.27801 D197 0.31390 0.00000 0.00032 -0.00130 -0.00098 0.31292 D198 2.39236 -0.00001 0.00036 -0.00141 -0.00106 2.39130 D199 -1.80756 -0.00003 0.00018 -0.00131 -0.00113 -1.80869 D200 -1.78408 0.00002 -0.00010 -0.00059 -0.00069 -1.78477 D201 0.29438 0.00000 -0.00007 -0.00071 -0.00077 0.29360 D202 2.37765 -0.00002 -0.00024 -0.00060 -0.00084 2.37680 D203 0.07339 0.00006 -0.00038 0.00069 0.00032 0.07371 D204 -1.99074 0.00001 -0.00016 0.00080 0.00065 -1.99010 D205 2.17732 -0.00004 -0.00022 0.00005 -0.00017 2.17715 D206 -2.04295 0.00008 -0.00090 0.00125 0.00035 -2.04259 D207 2.17610 0.00003 -0.00067 0.00136 0.00068 2.17678 D208 0.06098 -0.00001 -0.00074 0.00060 -0.00014 0.06085 D209 2.16953 0.00006 -0.00067 0.00096 0.00029 2.16982 D210 0.10539 0.00001 -0.00045 0.00107 0.00062 0.10601 D211 -2.00973 -0.00003 -0.00052 0.00031 -0.00020 -2.00993 D212 2.09622 -0.00003 0.00107 -0.00149 -0.00042 2.09580 D213 -1.10420 0.00001 0.00075 0.00048 0.00123 -1.10297 D214 -0.05777 -0.00004 0.00080 -0.00158 -0.00078 -0.05855 D215 3.02499 0.00000 0.00048 0.00039 0.00087 3.02586 D216 -2.11029 -0.00002 0.00093 -0.00110 -0.00018 -2.11046 D217 0.97247 0.00002 0.00061 0.00086 0.00147 0.97395 D218 -0.05944 0.00004 -0.00057 0.00166 0.00110 -0.05834 D219 3.07300 0.00004 -0.00033 0.00161 0.00128 3.07427 D220 -3.13961 -0.00001 -0.00025 -0.00037 -0.00062 -3.14024 D221 -0.00717 0.00000 -0.00001 -0.00043 -0.00044 -0.00762 D222 0.07950 -0.00006 -0.00043 -0.00207 -0.00250 0.07700 D223 -3.07466 -0.00004 0.00060 -0.00181 -0.00121 -3.07587 D224 -3.11904 -0.00003 -0.00074 -0.00016 -0.00090 -3.11994 D225 0.00998 0.00000 0.00029 0.00010 0.00039 0.01037 D226 -0.00312 0.00001 -0.00018 0.00040 0.00022 -0.00290 D227 3.13596 0.00002 -0.00016 0.00108 0.00092 3.13687 D228 3.12927 0.00001 0.00005 0.00035 0.00040 3.12967 D229 -0.01484 0.00002 0.00007 0.00103 0.00110 -0.01374 D230 3.14131 -0.00001 0.00034 -0.00064 -0.00030 3.14101 D231 0.01100 -0.00001 0.00011 -0.00006 0.00006 0.01105 D232 0.00221 -0.00002 0.00032 -0.00131 -0.00099 0.00122 D233 -3.12810 -0.00002 0.00009 -0.00073 -0.00064 -3.12874 D234 2.21243 -0.00003 -0.00197 -0.00473 -0.00670 2.20573 D235 0.11368 -0.00001 -0.00212 -0.00449 -0.00661 0.10707 D236 -1.98295 -0.00003 -0.00197 -0.00475 -0.00672 -1.98966 D237 -0.93175 -0.00002 -0.00195 -0.00403 -0.00598 -0.93773 D238 -3.03050 0.00000 -0.00210 -0.00379 -0.00589 -3.03640 D239 1.15606 -0.00002 -0.00195 -0.00405 -0.00600 1.15006 D240 -0.00823 0.00000 0.00016 -0.00026 -0.00010 -0.00834 D241 3.10590 0.00000 0.00066 -0.00090 -0.00024 3.10566 D242 -3.13858 0.00000 -0.00007 0.00032 0.00025 -3.13833 D243 -0.02444 0.00000 0.00043 -0.00032 0.00012 -0.02433 D244 3.12628 0.00003 0.00070 0.00050 0.00120 3.12748 D245 -0.00240 0.00001 -0.00036 0.00024 -0.00012 -0.00252 D246 0.01123 0.00003 0.00021 0.00112 0.00132 0.01256 D247 -3.11745 0.00001 -0.00085 0.00085 0.00001 -3.11745 D248 -2.07516 0.00000 -0.00060 -0.00019 -0.00079 -2.07595 D249 2.14489 0.00000 -0.00060 -0.00017 -0.00077 2.14412 D250 0.03065 -0.00001 -0.00050 -0.00037 -0.00086 0.02978 D251 1.03873 0.00000 -0.00009 -0.00084 -0.00093 1.03780 D252 -1.02441 0.00000 -0.00009 -0.00081 -0.00090 -1.02531 D253 -3.13865 -0.00001 0.00001 -0.00101 -0.00100 -3.13965 D254 -1.04760 -0.00001 -0.00172 0.00009 -0.00163 -1.04924 D255 1.01240 0.00001 -0.00141 0.00049 -0.00092 1.01148 D256 -3.13994 0.00000 -0.00126 0.00019 -0.00107 -3.14101 D257 1.12190 -0.00001 -0.00167 0.00010 -0.00157 1.12033 D258 -3.10129 0.00001 -0.00136 0.00050 -0.00085 -3.10214 D259 -0.97045 -0.00001 -0.00121 0.00020 -0.00100 -0.97145 D260 -3.13718 -0.00001 -0.00122 -0.00007 -0.00129 -3.13848 D261 -1.07718 0.00001 -0.00091 0.00033 -0.00058 -1.07776 D262 1.05366 0.00000 -0.00076 0.00004 -0.00073 1.05293 D263 -0.10416 -0.00008 -0.00371 -0.00006 -0.00380 -0.10796 D264 3.03130 0.00000 -0.00366 -0.00064 -0.00430 3.02699 D265 2.05037 -0.00011 -0.00354 0.00058 -0.00298 2.04739 D266 -1.09736 -0.00004 -0.00348 0.00001 -0.00348 -1.10084 D267 -2.18478 -0.00005 -0.00320 0.00052 -0.00270 -2.18748 D268 0.95067 0.00003 -0.00315 -0.00005 -0.00320 0.94747 D269 3.03454 -0.00007 -0.00147 -0.00304 -0.00456 3.02997 D270 0.25208 0.00004 0.00505 0.00513 0.01017 0.26225 D271 -0.23717 0.00001 -0.00055 -0.00303 -0.00362 -0.24079 D272 -3.01962 0.00012 0.00596 0.00515 0.01111 -3.00851 D273 -1.62757 0.00003 0.00031 -0.00255 -0.00228 -1.62985 D274 1.87316 0.00014 0.00682 0.00562 0.01245 1.88561 D275 1.27923 -0.00008 -0.00096 -0.00395 -0.00494 1.27429 D276 -1.50322 0.00003 0.00555 0.00423 0.00979 -1.49344 D277 -2.46164 0.00027 0.00797 0.00972 0.01771 -2.44393 D278 -0.13481 0.00000 -0.00191 -0.00400 -0.00591 -0.14072 D279 0.68638 0.00019 0.00791 0.01031 0.01823 0.70461 D280 3.01321 -0.00008 -0.00197 -0.00340 -0.00539 3.00783 D281 3.12021 -0.00006 0.00128 -0.00124 0.00003 3.12024 D282 -0.02774 0.00001 0.00133 -0.00183 -0.00049 -0.02823 D283 1.05840 -0.00004 0.00019 -0.00216 -0.00197 1.05643 D284 -3.14147 -0.00001 -0.00003 -0.00194 -0.00196 3.13975 D285 -1.05694 -0.00007 0.00024 -0.00235 -0.00211 -1.05905 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.051955 0.001800 NO RMS Displacement 0.006329 0.001200 NO Predicted change in Energy=-2.562667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 01:40:00 2015, MaxMem= 5426380800 cpu: 6.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.96D-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 8 0 -1.328962 -0.126384 1.586291 2 7 0 1.095752 0.944685 -1.326912 3 7 0 -1.698398 1.297024 -1.002623 4 8 0 1.345896 -0.561936 0.946750 5 8 0 -0.688143 -1.355471 -0.769392 6 6 0 2.431599 -1.079820 0.394783 7 6 0 3.350195 -1.763673 1.224472 8 6 0 4.511088 -2.291007 0.672925 9 1 0 5.205827 -2.817827 1.326153 10 6 0 4.819894 -2.165456 -0.686074 11 6 0 3.914240 -1.477798 -1.486586 12 1 0 4.130414 -1.348163 -2.546748 13 6 0 2.726611 -0.946081 -0.976872 14 6 0 3.035813 -1.902056 2.688780 15 1 0 2.935882 -0.920156 3.167347 16 1 0 3.819190 -2.461474 3.209858 17 6 0 0.306106 1.617984 -2.397234 18 6 0 -0.960510 2.273610 -1.838314 19 1 0 2.080934 -2.419490 2.838111 20 6 0 6.080532 -2.767562 -1.257321 21 1 0 5.963766 -3.843124 -1.441100 22 1 0 6.927362 -2.646310 -0.572786 23 1 0 6.348518 -2.299834 -2.210455 24 6 0 1.774387 -0.256363 -1.920064 25 1 0 0.975023 -0.939405 -2.221168 26 1 0 2.321830 0.052514 -2.821121 27 6 0 2.132984 1.936917 -0.891490 28 1 0 3.057041 1.397510 -0.679569 29 1 0 1.815547 2.403100 0.037145 30 6 0 2.298245 2.975485 -2.020545 31 1 0 3.310593 2.961237 -2.431604 32 1 0 2.119271 3.983531 -1.635871 33 6 0 1.261195 2.597449 -3.092385 34 1 0 1.744895 2.103882 -3.940028 35 1 0 0.727331 3.465254 -3.490047 36 1 0 -0.010016 0.840939 -3.097307 37 1 0 -1.586777 2.543145 -2.705068 38 6 0 -0.804904 3.519781 -0.959865 39 1 0 0.095868 3.465724 -0.351653 40 1 0 -0.740151 4.421605 -1.574029 41 6 0 -2.049860 3.510188 -0.055236 42 1 0 -1.792882 3.767439 0.975691 43 1 0 -2.787493 4.243158 -0.392645 44 6 0 -2.634226 2.088400 -0.159893 45 1 0 -3.615720 2.118260 -0.648829 46 1 0 -2.759190 1.582483 0.797373 47 6 0 -2.455048 0.362495 -1.884954 48 1 0 -3.281008 0.916579 -2.353677 49 1 0 -1.773566 0.051577 -2.681815 50 6 0 -2.952743 -0.873011 -1.200878 51 6 0 -4.300234 -1.215481 -1.117436 52 1 0 -5.049806 -0.534690 -1.519777 53 6 0 -4.695770 -2.419027 -0.536944 54 6 0 -3.696159 -3.268746 -0.046491 55 1 0 -3.988881 -4.213394 0.410871 56 6 0 -2.341499 -2.951704 -0.106067 57 6 0 -1.968493 -1.730283 -0.693299 58 6 0 -6.151748 -2.804645 -0.432121 59 1 0 -6.336498 -3.793740 -0.867320 60 1 0 -6.791768 -2.086150 -0.954340 61 1 0 -6.482264 -2.844858 0.613037 62 6 0 -1.276603 -3.848028 0.462945 63 1 0 -0.720999 -3.328684 1.252623 64 1 0 -0.543939 -4.130895 -0.301319 65 1 0 -1.709780 -4.760997 0.883720 66 6 0 -1.143974 0.545033 2.764771 67 6 0 -0.489646 -0.314680 3.856485 68 1 0 -1.140988 -1.171256 4.049887 69 1 0 0.475236 -0.684692 3.499046 70 1 0 -0.353538 0.244856 4.787806 71 13 0 -0.176130 0.098998 0.193485 72 1 0 -2.097351 0.943618 3.157139 73 6 0 -0.274111 1.750877 2.453885 74 8 0 0.197603 1.874316 1.329529 75 8 0 -0.065692 2.624766 3.406351 76 6 0 0.782463 3.742484 3.095439 77 1 0 0.352361 4.321104 2.274843 78 1 0 0.821383 4.336267 4.006248 79 1 0 1.777979 3.388383 2.820092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1251789 0.0915324 0.0795748 Leave Link 202 at Sat May 16 01:40:00 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5165.9001537691 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0920617846 Hartrees. Nuclear repulsion after empirical dispersion term = 5165.8080919845 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4546 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.22D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 350 GePol: Fraction of low-weight points (<1% of avg) = 7.70% GePol: Cavity surface area = 581.214 Ang**2 GePol: Cavity volume = 722.494 Ang**3 Leave Link 301 at Sat May 16 01:40:01 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 691 691 691 691 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 01:40:02 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 01:40:03 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) 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= -1818.00496199342 Leave Link 401 at Sat May 16 01:40:15 2015, MaxMem= 5426380800 cpu: 154.6 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84613797577 DIIS: error= 3.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84613797577 IErMin= 1 ErrMin= 3.82D-04 ErrMax= 3.82D-04 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=5.54D-05 MaxDP=6.08D-03 OVMax= 2.83D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.89D-05 CP: 9.99D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84653864921 Delta-E= -0.000400673440 Rises=F Damp=F DIIS: error= 9.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84653864921 IErMin= 2 ErrMin= 9.98D-05 ErrMax= 9.98D-05 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 2.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D+00 0.114D+01 Coeff: -0.135D+00 0.114D+01 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=9.19D-04 DE=-4.01D-04 OVMax= 9.98D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.00D-06 CP: 9.99D-01 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84655714937 Delta-E= -0.000018500165 Rises=F Damp=F DIIS: error= 9.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84655714937 IErMin= 3 ErrMin= 9.57D-05 ErrMax= 9.57D-05 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.605D+00 0.496D+00 Coeff: -0.101D+00 0.605D+00 0.496D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=5.49D-04 DE=-1.85D-05 OVMax= 4.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 9.99D-01 1.16D+00 8.10D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84656438348 Delta-E= -0.000007234104 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84656438348 IErMin= 4 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.956D-03-0.597D-01 0.107D+00 0.952D+00 Coeff: 0.956D-03-0.597D-01 0.107D+00 0.952D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.74D-04 DE=-7.23D-06 OVMax= 1.65D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.33D-07 CP: 9.99D-01 1.16D+00 9.21D-01 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84656479387 Delta-E= -0.000000410389 Rises=F Damp=F DIIS: error= 9.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84656479387 IErMin= 5 ErrMin= 9.46D-06 ErrMax= 9.46D-06 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-02-0.676D-01 0.244D-01 0.476D+00 0.560D+00 Coeff: 0.653D-02-0.676D-01 0.244D-01 0.476D+00 0.560D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=3.22D-05 DE=-4.10D-07 OVMax= 4.85D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.73D-07 CP: 9.99D-01 1.16D+00 9.42D-01 1.14D+00 8.85D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84656486060 Delta-E= -0.000000066733 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84656486060 IErMin= 6 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 8.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.125D-01-0.995D-02-0.146D-01 0.170D+00 0.865D+00 Coeff: 0.196D-02-0.125D-01-0.995D-02-0.146D-01 0.170D+00 0.865D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=1.55D-05 DE=-6.67D-08 OVMax= 3.58D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 9.99D-01 1.16D+00 9.53D-01 1.16D+00 9.54D-01 CP: 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84656486926 Delta-E= -0.000000008657 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84656486926 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.464D-02-0.539D-02-0.608D-01-0.224D-01 0.240D+00 Coeff-Com: 0.844D+00 Coeff: -0.222D-03 0.464D-02-0.539D-02-0.608D-01-0.224D-01 0.240D+00 Coeff: 0.844D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=9.94D-06 DE=-8.66D-09 OVMax= 1.55D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.11D-08 CP: 9.99D-01 1.16D+00 9.56D-01 1.17D+00 1.00D+00 CP: 1.23D+00 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84656487032 Delta-E= -0.000000001061 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84656487032 IErMin= 8 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 8.30D-11 BMatP= 5.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-03 0.313D-02-0.563D-03-0.180D-01-0.286D-01-0.222D-01 Coeff-Com: 0.293D+00 0.774D+00 Coeff: -0.307D-03 0.313D-02-0.563D-03-0.180D-01-0.286D-01-0.222D-01 Coeff: 0.293D+00 0.774D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=4.88D-06 DE=-1.06D-09 OVMax= 5.52D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 9.99D-01 1.16D+00 9.56D-01 1.17D+00 1.01D+00 CP: 1.26D+00 1.11D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84656487049 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84656487049 IErMin= 9 ErrMin= 7.04D-08 ErrMax= 7.04D-08 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 8.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-04 0.413D-03 0.394D-03 0.121D-02-0.592D-02-0.314D-01 Coeff-Com: -0.456D-02 0.215D+00 0.825D+00 Coeff: -0.646D-04 0.413D-03 0.394D-03 0.121D-02-0.592D-02-0.314D-01 Coeff: -0.456D-02 0.215D+00 0.825D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.77D-06 DE=-1.72D-10 OVMax= 2.16D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.70D-09 CP: 9.99D-01 1.16D+00 9.56D-01 1.17D+00 1.01D+00 CP: 1.27D+00 1.14D+00 1.25D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84656487066 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84656487066 IErMin=10 ErrMin= 3.61D-08 ErrMax= 3.61D-08 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 7.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-04-0.348D-03 0.281D-03 0.359D-02 0.190D-02-0.111D-01 Coeff-Com: -0.498D-01-0.327D-01 0.366D+00 0.722D+00 Coeff: 0.224D-04-0.348D-03 0.281D-03 0.359D-02 0.190D-02-0.111D-01 Coeff: -0.498D-01-0.327D-01 0.366D+00 0.722D+00 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=5.97D-07 DE=-1.63D-10 OVMax= 9.20D-07 Error on total polarization charges = 0.00864 SCF Done: E(RwB97XD) = -1895.84656487 A.U. after 10 cycles Convg = 0.6880D-08 -V/T = 2.0049 KE= 1.886556826334D+03 PE=-1.476633790030D+04 EE= 5.818126417110D+03 Leave Link 502 at Sat May 16 01:50:40 2015, MaxMem= 5426380800 cpu: 7445.4 (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 = 225 Leave Link 701 at Sat May 16 01:51:11 2015, MaxMem= 5426380800 cpu: 371.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 01:51:11 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 Sat May 16 01:57:27 2015, MaxMem= 5426380800 cpu: 4510.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 2.04222866D-01 4.41205670D+00-7.31324584D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000012297 -0.000055814 -0.000627595 2 7 -0.000005770 -0.000242123 -0.000046692 3 7 -0.000029431 0.000022714 0.000787499 4 8 0.000202534 0.000142231 -0.000158088 5 8 -0.000100299 -0.000355300 -0.000144141 6 6 -0.000196719 0.000000027 0.000062912 7 6 0.000113655 -0.000090129 -0.000038048 8 6 0.000000303 -0.000021356 0.000009226 9 1 -0.000017806 -0.000015514 -0.000006701 10 6 0.000003109 0.000000301 0.000021272 11 6 -0.000034369 -0.000038491 -0.000024784 12 1 0.000021010 0.000002509 -0.000003697 13 6 -0.000089907 0.000021598 0.000155998 14 6 0.000004303 -0.000010350 -0.000007853 15 1 -0.000050358 0.000016306 0.000013150 16 1 -0.000000904 -0.000005280 0.000000096 17 6 -0.000014074 0.000065160 -0.000075420 18 6 0.000216694 0.000078793 0.000008003 19 1 -0.000014781 0.000001823 0.000004649 20 6 -0.000005907 0.000004737 -0.000049161 21 1 0.000006535 -0.000001617 0.000011014 22 1 0.000008128 -0.000002778 -0.000000172 23 1 -0.000008863 0.000000891 0.000007002 24 6 -0.000012496 0.000111839 -0.000061564 25 1 0.000015223 -0.000057687 -0.000048517 26 1 0.000008852 0.000025718 -0.000001476 27 6 0.000665311 0.000497656 -0.000204356 28 1 -0.000051501 -0.000016353 -0.000094267 29 1 -0.000250666 -0.000372110 -0.000060170 30 6 -0.000144281 -0.000211874 0.000046525 31 1 0.000017974 0.000092371 0.000007532 32 1 -0.000039669 0.000010298 0.000031862 33 6 -0.000023689 -0.000074438 0.000157409 34 1 -0.000009184 0.000006286 -0.000033101 35 1 0.000034943 0.000022982 -0.000035988 36 1 0.000014408 0.000061672 0.000003034 37 1 0.000002993 -0.000003446 -0.000049351 38 6 -0.000151531 -0.000103580 -0.000223934 39 1 0.000272564 -0.000027337 0.000164040 40 1 0.000045638 0.000013190 -0.000006396 41 6 -0.000142194 -0.000010643 0.000107144 42 1 0.000062678 0.000004263 -0.000004528 43 1 0.000013896 -0.000018399 0.000042697 44 6 -0.000123610 -0.000008864 -0.000427341 45 1 0.000033820 0.000023150 -0.000006582 46 1 0.000078474 -0.000034374 0.000100536 47 6 -0.000159395 -0.000301620 -0.000226295 48 1 0.000041131 0.000047020 -0.000010587 49 1 -0.000027599 0.000006399 0.000065063 50 6 0.000056952 0.000049134 -0.000050545 51 6 -0.000018787 0.000044472 0.000003096 52 1 -0.000019676 -0.000022452 0.000001126 53 6 0.000048438 -0.000004578 0.000021583 54 6 -0.000000369 0.000036127 0.000014175 55 1 -0.000001620 0.000001423 0.000002155 56 6 0.000013122 -0.000074157 0.000044609 57 6 -0.000083893 0.000183090 -0.000243635 58 6 -0.000034740 0.000028234 0.000015189 59 1 -0.000005357 0.000011621 -0.000031478 60 1 0.000006192 0.000010392 0.000000118 61 1 -0.000002596 -0.000032010 -0.000019765 62 6 0.000041371 -0.000048720 -0.000001406 63 1 -0.000020080 0.000025829 -0.000016737 64 1 -0.000015807 -0.000000188 0.000007259 65 1 -0.000014105 0.000007342 -0.000014269 66 6 0.000356879 -0.000027070 0.000099527 67 6 -0.000154553 0.000045150 -0.000018383 68 1 -0.000015960 0.000033916 -0.000013293 69 1 0.000126690 0.000017010 -0.000111161 70 1 0.000023418 -0.000043827 0.000019876 71 13 -0.000031749 0.000499812 0.001290242 72 1 -0.000046009 0.000089441 0.000021741 73 6 -0.000416094 -0.000615516 0.000991795 74 8 -0.000002454 0.000691412 -0.000754151 75 8 0.000095039 -0.000079588 -0.000497840 76 6 -0.000096855 0.000071182 0.000041387 77 1 0.000013164 -0.000029023 -0.000003053 78 1 0.000001991 -0.000026227 0.000035196 79 1 0.000030578 -0.000042690 0.000036785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290242 RMS 0.000187542 Leave Link 716 at Sat May 16 01:57:27 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000607291 RMS 0.000067132 Search for a local minimum. Step number 15 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .67132D-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 DE= -4.09D-05 DEPred=-2.56D-05 R= 1.60D+00 SS= 1.41D+00 RLast= 6.55D-02 DXNew= 3.5718D+00 1.9642D-01 Trust test= 1.60D+00 RLast= 6.55D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00325 0.00386 0.00416 0.00595 Eigenvalues --- 0.00643 0.00680 0.00711 0.00729 0.00964 Eigenvalues --- 0.00981 0.01039 0.01164 0.01233 0.01450 Eigenvalues --- 0.01466 0.01517 0.01527 0.01564 0.01572 Eigenvalues --- 0.01599 0.01782 0.01863 0.02002 0.02069 Eigenvalues --- 0.02094 0.02095 0.02133 0.02140 0.02146 Eigenvalues --- 0.02162 0.02169 0.02174 0.02181 0.02202 Eigenvalues --- 0.02238 0.02295 0.02493 0.02568 0.02778 Eigenvalues --- 0.03145 0.03421 0.03746 0.03900 0.04040 Eigenvalues --- 0.04112 0.04210 0.04286 0.04463 0.04629 Eigenvalues --- 0.04754 0.04820 0.04945 0.05036 0.05183 Eigenvalues --- 0.05223 0.05252 0.05366 0.05532 0.05556 Eigenvalues --- 0.05596 0.05688 0.05754 0.05796 0.05848 Eigenvalues --- 0.05931 0.05973 0.06186 0.06271 0.06807 Eigenvalues --- 0.07033 0.07077 0.07082 0.07090 0.07103 Eigenvalues --- 0.07117 0.07124 0.07127 0.07136 0.07195 Eigenvalues --- 0.07218 0.07251 0.07293 0.07330 0.07471 Eigenvalues --- 0.07730 0.07783 0.07999 0.08579 0.08899 Eigenvalues --- 0.09142 0.09306 0.09502 0.09755 0.10065 Eigenvalues --- 0.10353 0.10394 0.10656 0.10746 0.11042 Eigenvalues --- 0.11432 0.11965 0.13046 0.13799 0.14444 Eigenvalues --- 0.15727 0.15963 0.15993 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 --- 0.16001 0.16001 0.16003 0.16009 0.16024 Eigenvalues --- 0.16055 0.16128 0.16287 0.16704 0.16767 Eigenvalues --- 0.18357 0.19286 0.19695 0.20525 0.21512 Eigenvalues --- 0.22739 0.23472 0.23479 0.23532 0.23587 Eigenvalues --- 0.24229 0.24853 0.24967 0.24996 0.24999 Eigenvalues --- 0.25001 0.25012 0.25142 0.25258 0.25761 Eigenvalues --- 0.25962 0.26264 0.26701 0.27272 0.27565 Eigenvalues --- 0.27856 0.28672 0.28923 0.29081 0.29650 Eigenvalues --- 0.29806 0.30491 0.30789 0.30944 0.31148 Eigenvalues --- 0.31230 0.31414 0.31427 0.31946 0.31974 Eigenvalues --- 0.32518 0.33297 0.33420 0.33675 0.33924 Eigenvalues --- 0.33949 0.33980 0.33990 0.34008 0.34030 Eigenvalues --- 0.34053 0.34061 0.34098 0.34112 0.34120 Eigenvalues --- 0.34141 0.34152 0.34182 0.34250 0.34288 Eigenvalues --- 0.34308 0.34317 0.34318 0.34335 0.34344 Eigenvalues --- 0.34416 0.34441 0.34463 0.34536 0.34616 Eigenvalues --- 0.34747 0.34759 0.34865 0.34888 0.34896 Eigenvalues --- 0.34904 0.34916 0.35876 0.37230 0.37241 Eigenvalues --- 0.37256 0.37445 0.38997 0.39298 0.40423 Eigenvalues --- 0.41536 0.41610 0.42009 0.42646 0.44143 Eigenvalues --- 0.44206 0.45203 0.45492 0.46536 0.46577 Eigenvalues --- 0.46851 0.47127 0.54287 0.56520 0.58715 Eigenvalues --- 0.87259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.13306904D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79071 -0.79359 -0.11969 0.09381 0.02876 Iteration 1 RMS(Cart)= 0.00720827 RMS(Int)= 0.00003861 Iteration 2 RMS(Cart)= 0.00006790 RMS(Int)= 0.00001681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001681 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58681 0.00009 -0.00015 0.00065 0.00044 2.58725 R2 3.44310 -0.00040 0.00153 -0.00050 0.00100 3.44410 R3 2.81719 -0.00006 -0.00120 -0.00003 -0.00122 2.81597 R4 2.83767 -0.00004 -0.00016 -0.00047 -0.00063 2.83704 R5 2.83457 0.00014 -0.00161 0.00098 -0.00066 2.83390 R6 4.07256 0.00021 0.00188 0.00224 0.00411 4.07666 R7 2.80074 0.00019 -0.00011 0.00060 0.00048 2.80122 R8 2.81071 -0.00021 0.00079 -0.00031 0.00048 2.81118 R9 2.81840 0.00032 0.00003 0.00051 0.00054 2.81894 R10 4.30229 -0.00019 -0.00345 -0.00148 -0.00494 4.29735 R11 2.50103 -0.00017 -0.00023 0.00025 0.00002 2.50105 R12 3.44366 -0.00004 -0.00008 -0.00029 -0.00037 3.44329 R13 2.52515 0.00003 0.00066 -0.00024 0.00042 2.52557 R14 3.43534 0.00041 0.00092 0.00124 0.00217 3.43750 R15 2.67238 0.00006 -0.00054 0.00041 -0.00013 2.67225 R16 2.66334 -0.00004 0.00006 0.00020 0.00025 2.66359 R17 2.62526 -0.00001 0.00025 -0.00006 0.00020 2.62546 R18 2.84225 0.00003 0.00006 -0.00001 0.00005 2.84230 R19 2.05877 -0.00001 -0.00002 0.00000 -0.00002 2.05875 R20 2.64427 0.00001 -0.00016 -0.00008 -0.00024 2.64403 R21 2.62794 0.00002 0.00026 -0.00011 0.00015 2.62809 R22 2.85221 0.00001 0.00001 0.00001 0.00002 2.85223 R23 2.05926 0.00001 0.00001 0.00001 0.00002 2.05928 R24 2.64088 0.00002 -0.00017 0.00007 -0.00011 2.64078 R25 2.84845 0.00004 0.00014 0.00018 0.00031 2.84875 R26 2.07280 0.00003 -0.00002 0.00007 0.00005 2.07285 R27 2.06850 0.00000 0.00003 -0.00001 0.00002 2.06851 R28 2.07167 0.00001 0.00002 0.00005 0.00007 2.07174 R29 2.89477 -0.00007 0.00061 0.00002 0.00065 2.89542 R30 2.89984 -0.00006 -0.00002 -0.00015 -0.00017 2.89967 R31 2.06477 -0.00004 0.00009 -0.00009 -0.00001 2.06476 R32 2.08395 0.00004 0.00002 0.00000 0.00002 2.08397 R33 2.89617 -0.00011 0.00007 -0.00015 -0.00009 2.89608 R34 2.07375 0.00000 -0.00004 0.00000 -0.00004 2.07371 R35 2.07045 0.00001 -0.00001 0.00003 0.00002 2.07047 R36 2.06927 -0.00001 -0.00001 -0.00001 -0.00003 2.06924 R37 2.06680 0.00004 0.00004 -0.00002 0.00002 2.06682 R38 2.07612 0.00001 -0.00001 0.00011 0.00011 2.07623 R39 2.06123 -0.00005 0.00008 -0.00013 -0.00005 2.06118 R40 2.05317 0.00002 0.00025 0.00018 0.00039 2.05355 R41 2.91576 -0.00019 0.00045 -0.00021 0.00024 2.91600 R42 4.03872 0.00001 0.00163 0.00010 0.00173 4.04045 R43 2.06493 0.00002 0.00003 0.00003 0.00006 2.06498 R44 2.06678 0.00003 -0.00001 -0.00002 -0.00004 2.06674 R45 2.90749 -0.00005 0.00051 -0.00063 -0.00013 2.90737 R46 2.06670 0.00002 0.00005 0.00003 0.00008 2.06678 R47 2.06684 0.00001 -0.00011 0.00012 0.00001 2.06685 R48 2.05645 0.00031 0.00000 0.00013 0.00013 2.05658 R49 2.06549 0.00002 0.00008 0.00000 0.00008 2.06557 R50 2.90819 0.00013 0.00009 0.00022 0.00031 2.90850 R51 2.06580 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-0.00116 0.00039 -0.00078 -3.10292 D259 -0.97145 0.00000 -0.00130 0.00031 -0.00098 -0.97243 D260 -3.13848 0.00001 -0.00126 0.00071 -0.00054 -3.13901 D261 -1.07776 -0.00001 -0.00069 0.00026 -0.00042 -1.07818 D262 1.05293 -0.00002 -0.00082 0.00019 -0.00062 1.05231 D263 -0.10796 0.00000 -0.00320 -0.00014 -0.00336 -0.11132 D264 3.02699 0.00003 -0.00282 -0.00093 -0.00379 3.02320 D265 2.04739 -0.00010 -0.00300 -0.00095 -0.00395 2.04344 D266 -1.10084 -0.00006 -0.00263 -0.00174 -0.00438 -1.10522 D267 -2.18748 -0.00002 -0.00226 -0.00055 -0.00282 -2.19030 D268 0.94747 0.00001 -0.00189 -0.00134 -0.00325 0.94423 D269 3.02997 -0.00003 -0.00254 -0.00248 -0.00507 3.02490 D270 0.26225 0.00003 0.00808 0.00279 0.01088 0.27313 D271 -0.24079 0.00002 -0.00143 -0.00232 -0.00376 -0.24454 D272 -3.00851 0.00008 0.00919 0.00295 0.01219 -2.99631 D273 -1.62985 -0.00002 -0.00107 -0.00240 -0.00348 -1.63333 D274 1.88561 0.00004 0.00955 0.00287 0.01247 1.89808 D275 1.27429 -0.00003 -0.00222 -0.00305 -0.00529 1.26900 D276 -1.49344 0.00003 0.00840 0.00221 0.01067 -1.48277 D277 -2.44393 0.00016 0.01412 0.00700 0.02104 -2.42290 D278 -0.14072 -0.00001 -0.00453 -0.00203 -0.00656 -0.14728 D279 0.70461 0.00013 0.01373 0.00782 0.02148 0.72609 D280 3.00783 -0.00004 -0.00492 -0.00121 -0.00612 3.00171 D281 3.12024 -0.00004 -0.00093 0.00033 -0.00060 3.11964 D282 -0.02823 -0.00001 -0.00054 -0.00049 -0.00103 -0.02927 D283 1.05643 -0.00004 -0.00393 -0.00198 -0.00591 1.05052 D284 3.13975 0.00000 -0.00372 -0.00173 -0.00545 3.13430 D285 -1.05905 -0.00005 -0.00414 -0.00186 -0.00600 -1.06505 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.054594 0.001800 NO RMS Displacement 0.007251 0.001200 NO Predicted change in Energy=-1.756655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 01:57:28 2015, MaxMem= 5426380800 cpu: 6.1 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.56D-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 8 0 -1.331109 -0.133944 1.586137 2 7 0 1.093438 0.951691 -1.327254 3 7 0 -1.699627 1.300386 -0.997088 4 8 0 1.346447 -0.556919 0.944373 5 8 0 -0.686208 -1.350462 -0.774086 6 6 0 2.430591 -1.075439 0.389914 7 6 0 3.349001 -1.762574 1.216973 8 6 0 4.507835 -2.291916 0.662763 9 1 0 5.202334 -2.821356 1.314110 10 6 0 4.814536 -2.165072 -0.696462 11 6 0 3.908854 -1.474372 -1.494454 12 1 0 4.123682 -1.343810 -2.554786 13 6 0 2.723297 -0.940566 -0.982259 14 6 0 3.036734 -1.902979 2.681568 15 1 0 2.934257 -0.921787 3.161108 16 1 0 3.822334 -2.460567 3.201275 17 6 0 0.302790 1.628365 -2.393804 18 6 0 -0.963940 2.280890 -1.830583 19 1 0 2.083609 -2.423484 2.831708 20 6 0 6.072856 -2.768921 -1.271000 21 1 0 5.954605 -3.844566 -1.453218 22 1 0 6.921989 -2.647610 -0.589318 23 1 0 6.338137 -2.302382 -2.225456 24 6 0 1.771799 -0.247371 -1.923892 25 1 0 0.972281 -0.929062 -2.227671 26 1 0 2.320057 0.064200 -2.823594 27 6 0 2.129347 1.943024 -0.887866 28 1 0 3.055331 1.404987 -0.681078 29 1 0 1.811385 2.401510 0.044654 30 6 0 2.290201 2.989694 -2.010233 31 1 0 3.303148 2.984276 -2.420106 32 1 0 2.104703 3.994356 -1.619894 33 6 0 1.256528 2.611637 -3.085226 34 1 0 1.743349 2.120813 -3.932732 35 1 0 0.721439 3.478816 -3.482628 36 1 0 -0.013691 0.854370 -3.097080 37 1 0 -1.591744 2.552750 -2.695512 38 6 0 -0.809086 3.524328 -0.948219 39 1 0 0.092585 3.470146 -0.341228 40 1 0 -0.746151 4.428130 -1.559732 41 6 0 -2.053051 3.509960 -0.042008 42 1 0 -1.794031 3.762106 0.989596 43 1 0 -2.791424 4.244377 -0.374455 44 6 0 -2.636957 2.088551 -0.152574 45 1 0 -3.617667 2.119820 -0.642922 46 1 0 -2.762421 1.578825 0.802742 47 6 0 -2.455607 0.367610 -1.882326 48 1 0 -3.282131 0.922502 -2.349129 49 1 0 -1.774093 0.059844 -2.680264 50 6 0 -2.951797 -0.870476 -1.202069 51 6 0 -4.298834 -1.214282 -1.117457 52 1 0 -5.049883 -0.533657 -1.517294 53 6 0 -4.692160 -2.419560 -0.538914 54 6 0 -3.691062 -3.268905 -0.050905 55 1 0 -3.982251 -4.214483 0.405535 56 6 0 -2.336800 -2.950303 -0.111471 57 6 0 -1.966049 -1.727698 -0.697491 58 6 0 -6.147496 -2.807819 -0.434384 59 1 0 -6.332354 -3.792226 -0.880101 60 1 0 -6.789657 -2.084345 -0.947025 61 1 0 -6.475186 -2.860113 0.611101 62 6 0 -1.270200 -3.845783 0.455674 63 1 0 -0.714265 -3.325750 1.244654 64 1 0 -0.538297 -4.127671 -0.309664 65 1 0 -1.701821 -4.759298 0.876858 66 6 0 -1.134507 0.525775 2.769600 67 6 0 -0.464147 -0.342953 3.843935 68 1 0 -1.110792 -1.203159 4.036964 69 1 0 0.497007 -0.706092 3.469378 70 1 0 -0.317298 0.207310 4.779222 71 13 0 -0.177801 0.102652 0.194893 72 1 0 -2.084362 0.917576 3.176797 73 6 0 -0.272391 1.737263 2.460300 74 8 0 0.188656 1.872026 1.332257 75 8 0 -0.058553 2.604605 3.417052 76 6 0 0.782941 3.727920 3.107858 77 1 0 0.347040 4.308241 2.291552 78 1 0 0.822771 4.317455 4.021401 79 1 0 1.779008 3.379375 2.827240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1252070 0.0916545 0.0796684 Leave Link 202 at Sat May 16 01:57:28 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5167.6094988570 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0921529537 Hartrees. Nuclear repulsion after empirical dispersion term = 5167.5173459032 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4540 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.14D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 351 GePol: Fraction of low-weight points (<1% of avg) = 7.73% GePol: Cavity surface area = 580.868 Ang**2 GePol: Cavity volume = 722.389 Ang**3 Leave Link 301 at Sat May 16 01:57:28 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 691 691 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 01:57:30 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 01:57:30 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00488711929 Leave Link 401 at Sat May 16 01:57:43 2015, MaxMem= 5426380800 cpu: 154.5 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84605365237 DIIS: error= 4.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84605365237 IErMin= 1 ErrMin= 4.24D-04 ErrMax= 4.24D-04 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.307 Goal= None Shift= 0.000 RMSDP=6.20D-05 MaxDP=5.49D-03 OVMax= 3.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.37D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84655903152 Delta-E= -0.000505379156 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84655903152 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.149D+00 0.115D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.148D+00 0.115D+01 Gap= 0.306 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.16D-03 DE=-5.05D-04 OVMax= 1.03D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.01D-05 CP: 1.00D+00 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84658392715 Delta-E= -0.000024895622 Rises=F Damp=F DIIS: error= 9.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84658392715 IErMin= 3 ErrMin= 9.46D-05 ErrMax= 9.46D-05 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.994D-01 0.592D+00 0.507D+00 Coeff: -0.994D-01 0.592D+00 0.507D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=4.22D-04 DE=-2.49D-05 OVMax= 4.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.38D-06 CP: 1.00D+00 1.16D+00 8.41D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659084379 Delta-E= -0.000006916641 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84659084379 IErMin= 4 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.715D-01 0.135D+00 0.933D+00 Coeff: 0.292D-02-0.715D-01 0.135D+00 0.933D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=3.48D-04 DE=-6.92D-06 OVMax= 1.77D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.01D-06 CP: 1.00D+00 1.16D+00 9.52D-01 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659140159 Delta-E= -0.000000557805 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84659140159 IErMin= 5 ErrMin= 9.24D-06 ErrMax= 9.24D-06 EMaxC= 1.00D-01 BMatC= 7.53D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-02-0.669D-01 0.378D-01 0.437D+00 0.586D+00 Coeff: 0.673D-02-0.669D-01 0.378D-01 0.437D+00 0.586D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=3.56D-05 DE=-5.58D-07 OVMax= 4.86D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.89D-07 CP: 1.00D+00 1.16D+00 9.75D-01 1.15D+00 8.83D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659146734 Delta-E= -0.000000065746 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84659146734 IErMin= 6 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 7.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.123D-01-0.103D-01-0.161D-01 0.204D+00 0.832D+00 Coeff: 0.196D-02-0.123D-01-0.103D-01-0.161D-01 0.204D+00 0.832D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=1.48D-05 DE=-6.57D-08 OVMax= 3.72D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.77D-07 CP: 1.00D+00 1.16D+00 9.86D-01 1.17D+00 9.59D-01 CP: 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659147821 Delta-E= -0.000000010873 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84659147821 IErMin= 7 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 7.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.473D-02-0.755D-02-0.592D-01-0.163D-01 0.248D+00 Coeff-Com: 0.831D+00 Coeff: -0.238D-03 0.473D-02-0.755D-02-0.592D-01-0.163D-01 0.248D+00 Coeff: 0.831D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=6.22D-06 DE=-1.09D-08 OVMax= 1.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.38D-08 CP: 1.00D+00 1.16D+00 9.87D-01 1.18D+00 1.00D+00 CP: 1.25D+00 1.03D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659147947 Delta-E= -0.000000001261 Rises=F Damp=F DIIS: error= 2.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84659147947 IErMin= 8 ErrMin= 2.43D-07 ErrMax= 2.43D-07 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 7.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-03 0.312D-02-0.134D-02-0.180D-01-0.301D-01-0.111D-01 Coeff-Com: 0.297D+00 0.761D+00 Coeff: -0.308D-03 0.312D-02-0.134D-02-0.180D-01-0.301D-01-0.111D-01 Coeff: 0.297D+00 0.761D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=3.83D-06 DE=-1.26D-09 OVMax= 5.92D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 1.16D+00 9.87D-01 1.18D+00 1.01D+00 CP: 1.28D+00 1.08D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659147960 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 8.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84659147960 IErMin= 9 ErrMin= 8.80D-08 ErrMax= 8.80D-08 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-04 0.541D-03 0.385D-03 0.495D-03-0.836D-02-0.315D-01 Coeff-Com: 0.734D-02 0.252D+00 0.779D+00 Coeff: -0.784D-04 0.541D-03 0.385D-03 0.495D-03-0.836D-02-0.315D-01 Coeff: 0.734D-02 0.252D+00 0.779D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.57D-06 DE=-1.26D-10 OVMax= 2.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.24D-09 CP: 1.00D+00 1.16D+00 9.87D-01 1.18D+00 1.01D+00 CP: 1.28D+00 1.10D+00 1.28D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659147960 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84659147960 IErMin=10 ErrMin= 3.76D-08 ErrMax= 3.76D-08 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.336D-03 0.427D-03 0.350D-02 0.143D-02-0.125D-01 Coeff-Com: -0.488D-01-0.251D-01 0.328D+00 0.753D+00 Coeff: 0.213D-04-0.336D-03 0.427D-03 0.350D-02 0.143D-02-0.125D-01 Coeff: -0.488D-01-0.251D-01 0.328D+00 0.753D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.20D-09 MaxDP=8.30D-07 DE=-4.55D-12 OVMax= 1.12D-06 Error on total polarization charges = 0.00864 SCF Done: E(RwB97XD) = -1895.84659148 A.U. after 10 cycles Convg = 0.8202D-08 -V/T = 2.0049 KE= 1.886558223366D+03 PE=-1.476976066182D+04 EE= 5.819838501074D+03 Leave Link 502 at Sat May 16 02:08:08 2015, MaxMem= 5426380800 cpu: 7446.4 (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 = 222 Leave Link 701 at Sat May 16 02:08:39 2015, MaxMem= 5426380800 cpu: 370.6 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 02:08:39 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 Sat May 16 02:14:53 2015, MaxMem= 5426380800 cpu: 4479.1 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 2.09903939D-01 4.41256235D+00-7.06632133D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000204681 -0.000009852 -0.000544031 2 7 -0.000033430 -0.000460095 0.000220814 3 7 -0.000239846 0.000157415 0.000605688 4 8 0.000240694 0.000200915 -0.000009985 5 8 -0.000245703 -0.000368608 -0.000008723 6 6 -0.000259363 -0.000083831 -0.000147366 7 6 0.000191556 -0.000113444 -0.000037132 8 6 -0.000052656 0.000023147 0.000083645 9 1 -0.000012365 -0.000014253 -0.000006335 10 6 -0.000040915 0.000019664 -0.000072546 11 6 0.000052624 -0.000040880 -0.000024555 12 1 0.000013242 -0.000000005 -0.000000929 13 6 -0.000051537 0.000034993 0.000205013 14 6 0.000028803 -0.000015737 -0.000018499 15 1 -0.000002526 -0.000004999 -0.000003350 16 1 -0.000006444 -0.000002033 -0.000002166 17 6 -0.000242010 0.000245343 -0.000139303 18 6 0.000298378 -0.000029850 -0.000062285 19 1 -0.000002661 -0.000015208 -0.000009369 20 6 -0.000009564 0.000010857 -0.000017939 21 1 0.000005581 -0.000007471 0.000005542 22 1 0.000008938 -0.000005371 -0.000004422 23 1 -0.000003813 -0.000001881 0.000002743 24 6 -0.000023163 0.000145838 -0.000013292 25 1 0.000046455 -0.000069621 -0.000019455 26 1 0.000007259 0.000024813 0.000009516 27 6 0.000669863 0.000634663 -0.000004060 28 1 -0.000058325 -0.000083969 -0.000109907 29 1 -0.000039807 -0.000252974 -0.000136160 30 6 -0.000161955 -0.000243366 0.000010370 31 1 0.000000993 0.000059904 0.000019650 32 1 -0.000052328 0.000005851 0.000041874 33 6 0.000008607 -0.000051688 0.000135809 34 1 -0.000014082 -0.000019842 -0.000016044 35 1 0.000031588 0.000035508 -0.000008695 36 1 0.000037152 0.000049527 0.000003046 37 1 -0.000016111 -0.000049439 -0.000028672 38 6 -0.000120008 -0.000038029 -0.000212468 39 1 0.000189930 -0.000051992 0.000165148 40 1 -0.000003121 0.000007310 -0.000000342 41 6 -0.000049950 0.000044014 0.000085089 42 1 0.000027794 -0.000003677 0.000033529 43 1 0.000003768 -0.000003792 0.000014968 44 6 0.000013393 -0.000148649 -0.000376598 45 1 0.000014200 0.000021843 0.000018972 46 1 0.000044710 0.000015195 0.000080372 47 6 -0.000191072 -0.000223647 -0.000253592 48 1 0.000053207 0.000022663 -0.000000448 49 1 0.000010278 0.000008335 0.000049105 50 6 0.000046220 0.000086810 0.000018329 51 6 -0.000053650 -0.000062653 -0.000009200 52 1 0.000003450 0.000001199 -0.000003749 53 6 0.000005962 0.000050585 0.000002562 54 6 0.000038158 0.000001624 0.000024679 55 1 -0.000002983 0.000001087 -0.000002880 56 6 -0.000026004 -0.000125693 -0.000014332 57 6 0.000205098 0.000291488 -0.000192054 58 6 -0.000022221 0.000032810 -0.000001102 59 1 -0.000012143 0.000002553 -0.000025431 60 1 0.000005924 0.000015295 0.000017917 61 1 0.000006089 -0.000033435 -0.000020515 62 6 0.000008483 -0.000013464 0.000004965 63 1 -0.000006142 0.000001271 -0.000011606 64 1 -0.000004655 0.000001324 0.000006841 65 1 -0.000016751 0.000004800 -0.000013855 66 6 0.000155034 0.000084489 -0.000015445 67 6 -0.000013852 0.000025364 0.000101605 68 1 0.000002663 0.000007151 -0.000020499 69 1 -0.000102279 0.000044019 0.000030243 70 1 0.000003037 -0.000044201 0.000001795 71 13 -0.000292928 0.000217219 0.000456069 72 1 -0.000061404 0.000058673 0.000009299 73 6 -0.000137294 -0.000272752 0.000786416 74 8 0.000010249 0.000353842 -0.000358742 75 8 0.000023136 -0.000018864 -0.000353502 76 6 -0.000053495 0.000000158 0.000037476 77 1 0.000010540 -0.000035569 0.000015373 78 1 0.000000716 -0.000025518 0.000011837 79 1 0.000010100 -0.000003208 0.000015284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786416 RMS 0.000146589 Leave Link 716 at Sat May 16 02:14:53 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000452803 RMS 0.000056582 Search for a local minimum. Step number 16 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56582D-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 DE= -2.66D-05 DEPred=-1.76D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 8.03D-02 DXNew= 3.5718D+00 2.4092D-01 Trust test= 1.51D+00 RLast= 8.03D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00326 0.00400 0.00440 0.00596 Eigenvalues --- 0.00643 0.00695 0.00711 0.00756 0.00974 Eigenvalues --- 0.00993 0.01021 0.01208 0.01232 0.01448 Eigenvalues --- 0.01465 0.01517 0.01528 0.01559 0.01572 Eigenvalues --- 0.01596 0.01780 0.01865 0.01995 0.02073 Eigenvalues --- 0.02093 0.02117 0.02133 0.02140 0.02153 Eigenvalues --- 0.02161 0.02170 0.02173 0.02182 0.02202 Eigenvalues --- 0.02245 0.02291 0.02523 0.02561 0.02790 Eigenvalues --- 0.03174 0.03420 0.03753 0.03916 0.04039 Eigenvalues --- 0.04107 0.04234 0.04280 0.04468 0.04629 Eigenvalues --- 0.04756 0.04875 0.04960 0.05045 0.05174 Eigenvalues --- 0.05226 0.05253 0.05370 0.05537 0.05560 Eigenvalues --- 0.05594 0.05644 0.05776 0.05800 0.05858 Eigenvalues --- 0.05925 0.05984 0.06084 0.06269 0.06766 Eigenvalues --- 0.07015 0.07078 0.07080 0.07090 0.07103 Eigenvalues --- 0.07116 0.07123 0.07128 0.07132 0.07190 Eigenvalues --- 0.07212 0.07241 0.07296 0.07339 0.07477 Eigenvalues --- 0.07709 0.07762 0.07997 0.08564 0.08952 Eigenvalues --- 0.09125 0.09294 0.09512 0.09718 0.09938 Eigenvalues --- 0.10340 0.10413 0.10659 0.10742 0.10982 Eigenvalues --- 0.11438 0.12137 0.13021 0.13762 0.14564 Eigenvalues --- 0.15602 0.15962 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16012 Eigenvalues --- 0.16055 0.16119 0.16228 0.16674 0.16757 Eigenvalues --- 0.18353 0.19318 0.19715 0.20462 0.21494 Eigenvalues --- 0.23036 0.23470 0.23478 0.23528 0.23586 Eigenvalues --- 0.24240 0.24871 0.24963 0.24988 0.24996 Eigenvalues --- 0.25001 0.25023 0.25147 0.25168 0.25674 Eigenvalues --- 0.25951 0.26255 0.26885 0.27272 0.27559 Eigenvalues --- 0.27840 0.28604 0.28823 0.29098 0.29577 Eigenvalues --- 0.29684 0.30321 0.30686 0.30946 0.31130 Eigenvalues --- 0.31314 0.31414 0.31427 0.31945 0.31975 Eigenvalues --- 0.32516 0.32788 0.33387 0.33676 0.33924 Eigenvalues --- 0.33948 0.33980 0.33988 0.33998 0.34051 Eigenvalues --- 0.34058 0.34067 0.34110 0.34111 0.34124 Eigenvalues --- 0.34142 0.34151 0.34182 0.34250 0.34288 Eigenvalues --- 0.34308 0.34316 0.34318 0.34345 0.34382 Eigenvalues --- 0.34412 0.34441 0.34489 0.34533 0.34618 Eigenvalues --- 0.34758 0.34775 0.34865 0.34889 0.34900 Eigenvalues --- 0.34906 0.34916 0.35677 0.37230 0.37241 Eigenvalues --- 0.37255 0.37442 0.38919 0.39291 0.40002 Eigenvalues --- 0.41547 0.41605 0.42010 0.42820 0.44147 Eigenvalues --- 0.44338 0.45226 0.45563 0.46548 0.46638 Eigenvalues --- 0.46851 0.47225 0.54628 0.55954 0.59054 Eigenvalues --- 0.86130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.81296627D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99256 0.35944 -0.57730 0.23716 -0.01185 Iteration 1 RMS(Cart)= 0.00493795 RMS(Int)= 0.00001691 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58725 0.00021 0.00005 0.00027 0.00030 2.58755 R2 3.44410 -0.00037 0.00049 -0.00101 -0.00053 3.44357 R3 2.81597 0.00013 -0.00013 -0.00035 -0.00050 2.81547 R4 2.83704 -0.00012 -0.00008 -0.00059 -0.00066 2.83638 R5 2.83390 0.00023 -0.00028 0.00085 0.00053 2.83443 R6 4.07666 0.00002 0.00082 0.00473 0.00553 4.08220 R7 2.80122 0.00012 -0.00006 0.00024 0.00019 2.80141 R8 2.81118 -0.00023 0.00009 -0.00021 -0.00012 2.81106 R9 2.81894 0.00026 0.00007 0.00057 0.00064 2.81958 R10 4.29735 -0.00006 -0.00052 -0.00232 -0.00284 4.29451 R11 2.50105 0.00008 0.00000 -0.00010 -0.00011 2.50094 R12 3.44329 0.00018 -0.00004 -0.00051 -0.00055 3.44274 R13 2.52557 -0.00018 0.00012 -0.00023 -0.00011 2.52547 R14 3.43750 0.00028 0.00033 0.00159 0.00191 3.43942 R15 2.67225 0.00019 -0.00002 0.00003 0.00002 2.67226 R16 2.66359 -0.00010 0.00004 0.00000 0.00003 2.66363 R17 2.62546 -0.00006 0.00006 -0.00001 0.00005 2.62551 R18 2.84230 -0.00003 0.00000 0.00001 0.00001 2.84231 R19 2.05875 0.00000 0.00000 0.00000 -0.00001 2.05874 R20 2.64403 0.00002 -0.00006 -0.00003 -0.00008 2.64394 R21 2.62809 -0.00009 0.00002 0.00001 0.00003 2.62812 R22 2.85223 0.00001 0.00001 0.00001 0.00002 2.85226 R23 2.05928 0.00000 0.00001 0.00001 0.00002 2.05930 R24 2.64078 0.00005 -0.00003 0.00000 -0.00003 2.64074 R25 2.84875 -0.00009 -0.00001 0.00009 0.00008 2.84883 R26 2.07285 0.00000 0.00002 -0.00004 -0.00001 2.07283 R27 2.06851 0.00000 0.00000 0.00001 0.00001 2.06852 R28 2.07174 0.00000 -0.00001 0.00006 0.00006 2.07180 R29 2.89542 -0.00017 0.00018 -0.00019 0.00001 2.89543 R30 2.89967 -0.00006 -0.00014 -0.00031 -0.00044 2.89923 R31 2.06476 -0.00004 0.00001 -0.00002 -0.00001 2.06475 R32 2.08397 0.00001 0.00001 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-0.00023 0.00032 -3.10260 D259 -0.97243 0.00001 0.00042 -0.00019 0.00023 -0.97220 D260 -3.13901 0.00000 0.00031 -0.00022 0.00009 -3.13892 D261 -1.07818 -0.00002 0.00042 -0.00030 0.00012 -1.07806 D262 1.05231 -0.00001 0.00029 -0.00027 0.00003 1.05234 D263 -0.11132 0.00007 -0.00030 0.00322 0.00292 -0.10841 D264 3.02320 0.00000 -0.00051 0.00285 0.00233 3.02553 D265 2.04344 0.00013 -0.00015 0.00364 0.00350 2.04694 D266 -1.10522 0.00006 -0.00035 0.00327 0.00291 -1.10231 D267 -2.19030 0.00008 -0.00026 0.00387 0.00361 -2.18669 D268 0.94423 0.00001 -0.00046 0.00349 0.00302 0.94725 D269 3.02490 0.00002 -0.00109 -0.00261 -0.00370 3.02120 D270 0.27313 -0.00001 0.00180 -0.00161 0.00019 0.27332 D271 -0.24454 0.00000 -0.00105 -0.00347 -0.00449 -0.24904 D272 -2.99631 -0.00003 0.00184 -0.00246 -0.00060 -2.99691 D273 -1.63333 -0.00005 -0.00088 -0.00279 -0.00365 -1.63698 D274 1.89808 -0.00008 0.00201 -0.00179 0.00025 1.89833 D275 1.26900 -0.00006 -0.00128 -0.00473 -0.00598 1.26302 D276 -1.48277 -0.00009 0.00161 -0.00372 -0.00209 -1.48486 D277 -2.42290 0.00000 0.00306 0.00403 0.00707 -2.41583 D278 -0.14728 -0.00001 -0.00125 -0.00055 -0.00181 -0.14908 D279 0.72609 0.00007 0.00327 0.00443 0.00768 0.73376 D280 3.00171 0.00007 -0.00104 -0.00016 -0.00120 3.00051 D281 3.11964 0.00002 -0.00027 0.00043 0.00017 3.11981 D282 -0.02927 -0.00005 -0.00048 0.00005 -0.00044 -0.02970 D283 1.05052 -0.00001 -0.00004 -0.00314 -0.00318 1.04734 D284 3.13430 0.00000 0.00000 -0.00294 -0.00294 3.13136 D285 -1.06505 -0.00002 -0.00010 -0.00318 -0.00328 -1.06833 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.037309 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-9.499940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 02:14:53 2015, MaxMem= 5426380800 cpu: 6.1 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.22D-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 8 0 -1.332514 -0.130505 1.586520 2 7 0 1.095100 0.950147 -1.330390 3 7 0 -1.697600 1.297466 -0.999722 4 8 0 1.347831 -0.552399 0.945287 5 8 0 -0.684108 -1.352451 -0.768742 6 6 0 2.430897 -1.073549 0.391331 7 6 0 3.349319 -1.759503 1.219371 8 6 0 4.506733 -2.292341 0.665481 9 1 0 5.201062 -2.820955 1.317673 10 6 0 4.811968 -2.170187 -0.694457 11 6 0 3.906435 -1.480361 -1.493403 12 1 0 4.120390 -1.353265 -2.554340 13 6 0 2.722334 -0.943051 -0.981553 14 6 0 3.038426 -1.895340 2.684694 15 1 0 2.934550 -0.912681 3.160902 16 1 0 3.825353 -2.449853 3.205692 17 6 0 0.304384 1.625949 -2.397076 18 6 0 -0.962425 2.278146 -1.833640 19 1 0 2.086281 -2.416938 2.837458 20 6 0 6.068671 -2.777551 -1.268861 21 1 0 5.949452 -3.853986 -1.445643 22 1 0 6.919453 -2.653423 -0.589729 23 1 0 6.332012 -2.315696 -2.226120 24 6 0 1.771421 -0.250846 -1.924571 25 1 0 0.970964 -0.932325 -2.226479 26 1 0 2.319941 0.057890 -2.825149 27 6 0 2.131874 1.941471 -0.892076 28 1 0 3.059929 1.404116 -0.693050 29 1 0 1.816566 2.393700 0.044547 30 6 0 2.285075 2.994030 -2.009919 31 1 0 3.299075 3.000967 -2.417186 32 1 0 2.088151 3.995344 -1.616578 33 6 0 1.257784 2.609350 -3.088268 34 1 0 1.749905 2.116250 -3.931475 35 1 0 0.722216 3.473422 -3.491799 36 1 0 -0.012042 0.852045 -3.100467 37 1 0 -1.590695 2.549539 -2.698408 38 6 0 -0.808342 3.521517 -0.951166 39 1 0 0.093389 3.467514 -0.343985 40 1 0 -0.745467 4.425452 -1.562539 41 6 0 -2.052280 3.506364 -0.044561 42 1 0 -1.792022 3.754805 0.987627 43 1 0 -2.789759 4.242935 -0.374051 44 6 0 -2.638184 2.086188 -0.159472 45 1 0 -3.616225 2.119696 -0.654977 46 1 0 -2.769027 1.575754 0.794839 47 6 0 -2.450420 0.362015 -1.885400 48 1 0 -3.275177 0.915776 -2.356636 49 1 0 -1.765894 0.052276 -2.679906 50 6 0 -2.948661 -0.874129 -1.203402 51 6 0 -4.295915 -1.217521 -1.120521 52 1 0 -5.046207 -0.538292 -1.524116 53 6 0 -4.690401 -2.420955 -0.538914 54 6 0 -3.690368 -3.268717 -0.045955 55 1 0 -3.982616 -4.212745 0.413037 56 6 0 -2.335985 -2.950351 -0.104553 57 6 0 -1.964020 -1.729572 -0.693773 58 6 0 -6.145901 -2.809425 -0.437135 59 1 0 -6.330543 -3.791976 -0.887084 60 1 0 -6.787548 -2.083799 -0.947373 61 1 0 -6.474457 -2.866104 0.607826 62 6 0 -1.270628 -3.843888 0.467967 63 1 0 -0.716203 -3.320834 1.255987 64 1 0 -0.537330 -4.128763 -0.294913 65 1 0 -1.703230 -4.755745 0.891730 66 6 0 -1.138146 0.532670 2.768606 67 6 0 -0.472972 -0.333824 3.847802 68 1 0 -1.121698 -1.192381 4.041024 69 1 0 0.488915 -0.699489 3.477632 70 1 0 -0.328393 0.218819 4.782041 71 13 0 -0.177558 0.104859 0.196803 72 1 0 -2.088689 0.927429 3.171363 73 6 0 -0.273822 1.741945 2.458005 74 8 0 0.188232 1.874855 1.329778 75 8 0 -0.059264 2.610361 3.413228 76 6 0 0.784152 3.732120 3.103595 77 1 0 0.351693 4.310405 2.284036 78 1 0 0.821317 4.324139 4.015659 79 1 0 1.780908 3.381699 2.827646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1251427 0.0916848 0.0796896 Leave Link 202 at Sat May 16 02:14:54 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5167.6965237838 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0921597292 Hartrees. Nuclear repulsion after empirical dispersion term = 5167.6043640546 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4535 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.21D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 350 GePol: Fraction of low-weight points (<1% of avg) = 7.72% GePol: Cavity surface area = 580.950 Ang**2 GePol: Cavity volume = 722.388 Ang**3 Leave Link 301 at Sat May 16 02:14:54 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 691 691 691 691 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 02:14:55 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 02:14:56 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00502584990 Leave Link 401 at Sat May 16 02:15:09 2015, MaxMem= 5426380800 cpu: 154.7 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84642074437 DIIS: error= 1.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84642074437 IErMin= 1 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 9.64D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=6.24D-03 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.71D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84658967058 Delta-E= -0.000168926209 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84658967058 IErMin= 2 ErrMin= 5.27D-05 ErrMax= 5.27D-05 EMaxC= 1.00D-01 BMatC= 4.52D-06 BMatP= 9.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D+00 0.118D+01 Coeff: -0.176D+00 0.118D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=8.50D-04 DE=-1.69D-04 OVMax= 4.90D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 1.00D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659988468 Delta-E= -0.000010214098 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84659988468 IErMin= 3 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 4.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D+00 0.539D+00 0.562D+00 Coeff: -0.100D+00 0.539D+00 0.562D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=4.04D-04 DE=-1.02D-05 OVMax= 2.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 9.99D-01 1.17D+00 9.12D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660126810 Delta-E= -0.000001383425 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84660126810 IErMin= 4 ErrMin= 7.81D-06 ErrMax= 7.81D-06 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-02-0.100D+00 0.175D+00 0.917D+00 Coeff: 0.816D-02-0.100D+00 0.175D+00 0.917D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.01D-04 DE=-1.38D-06 OVMax= 8.87D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.62D-07 CP: 9.99D-01 1.17D+00 1.05D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660145237 Delta-E= -0.000000184265 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84660145237 IErMin= 5 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.740D-02-0.612D-01 0.409D-01 0.333D+00 0.680D+00 Coeff: 0.740D-02-0.612D-01 0.409D-01 0.333D+00 0.680D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=2.88D-05 DE=-1.84D-07 OVMax= 1.81D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.81D-07 CP: 9.99D-01 1.17D+00 1.07D+00 1.12D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660146299 Delta-E= -0.000000010629 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84660146299 IErMin= 6 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.840D-02-0.124D-01-0.206D-01 0.286D+00 0.753D+00 Coeff: 0.163D-02-0.840D-02-0.124D-01-0.206D-01 0.286D+00 0.753D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=9.45D-06 DE=-1.06D-08 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.96D-08 CP: 9.99D-01 1.17D+00 1.07D+00 1.14D+00 1.09D+00 CP: 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660146524 Delta-E= -0.000000002248 Rises=F Damp=F DIIS: error= 5.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84660146524 IErMin= 7 ErrMin= 5.71D-07 ErrMax= 5.71D-07 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.383D-02-0.107D-01-0.505D-01 0.412D-01 0.338D+00 Coeff-Com: 0.679D+00 Coeff: -0.175D-03 0.383D-02-0.107D-01-0.505D-01 0.412D-01 0.338D+00 Coeff: 0.679D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=3.42D-06 DE=-2.25D-09 OVMax= 4.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.47D-08 CP: 9.99D-01 1.17D+00 1.08D+00 1.15D+00 1.14D+00 CP: 1.18D+00 9.22D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660146565 Delta-E= -0.000000000409 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84660146565 IErMin= 8 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 2.94D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-03 0.279D-02-0.262D-02-0.173D-01-0.235D-01 0.295D-01 Coeff-Com: 0.261D+00 0.751D+00 Coeff: -0.305D-03 0.279D-02-0.262D-02-0.173D-01-0.235D-01 0.295D-01 Coeff: 0.261D+00 0.751D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=8.47D-07 DE=-4.09D-10 OVMax= 2.13D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 9.99D-01 1.17D+00 1.08D+00 1.15D+00 1.15D+00 CP: 1.22D+00 9.86D-01 1.08D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660146566 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84660146566 IErMin= 9 ErrMin= 3.74D-08 ErrMax= 3.74D-08 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.910D-04 0.580D-03 0.303D-03-0.266D-03-0.142D-01-0.311D-01 Coeff-Com: 0.168D-01 0.293D+00 0.735D+00 Coeff: -0.910D-04 0.580D-03 0.303D-03-0.266D-03-0.142D-01-0.311D-01 Coeff: 0.168D-01 0.293D+00 0.735D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.32D-09 MaxDP=4.21D-07 DE=-9.09D-12 OVMax= 8.81D-07 Error on total polarization charges = 0.00864 SCF Done: E(RwB97XD) = -1895.84660147 A.U. after 9 cycles Convg = 0.8322D-08 -V/T = 2.0049 KE= 1.886557205970D+03 PE=-1.476993500482D+04 EE= 5.819926833330D+03 Leave Link 502 at Sat May 16 02:24:39 2015, MaxMem= 5426380800 cpu: 6797.3 (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 = 221 Leave Link 701 at Sat May 16 02:25:10 2015, MaxMem= 5426380800 cpu: 369.5 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 02:25:10 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 Sat May 16 02:31:24 2015, MaxMem= 5426380800 cpu: 4481.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 2.05370396D-01 4.41601281D+00-7.05215845D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000293718 0.000038608 -0.000336737 2 7 -0.000107655 -0.000483628 0.000345027 3 7 -0.000361552 0.000203256 0.000386039 4 8 0.000184794 0.000236888 0.000197549 5 8 -0.000251683 -0.000251422 0.000113737 6 6 -0.000264493 -0.000114369 -0.000231378 7 6 0.000189816 -0.000128678 -0.000026743 8 6 -0.000078646 0.000027560 0.000107049 9 1 -0.000004074 -0.000009931 -0.000006084 10 6 -0.000038870 0.000038731 -0.000106544 11 6 0.000088911 -0.000047813 -0.000025798 12 1 0.000005534 0.000004870 0.000002772 13 6 -0.000021406 0.000014306 0.000176785 14 6 -0.000010030 0.000002431 -0.000001247 15 1 0.000004811 -0.000004633 -0.000001145 16 1 -0.000009513 -0.000004044 -0.000001509 17 6 -0.000286492 0.000322473 -0.000150944 18 6 0.000256226 -0.000081968 -0.000108576 19 1 -0.000003655 -0.000008814 -0.000017124 20 6 -0.000010981 0.000009525 0.000005497 21 1 0.000004083 -0.000007006 -0.000002757 22 1 0.000007486 -0.000005932 -0.000005923 23 1 -0.000002454 -0.000001655 0.000002339 24 6 -0.000029447 0.000114452 -0.000002683 25 1 0.000066694 -0.000054417 -0.000006026 26 1 0.000004602 0.000019200 0.000014860 27 6 0.000439416 0.000540263 0.000117732 28 1 -0.000049671 -0.000084658 -0.000086821 29 1 0.000185916 -0.000115762 -0.000145078 30 6 -0.000131982 -0.000204194 -0.000005844 31 1 -0.000002668 0.000035868 0.000026301 32 1 -0.000039326 -0.000002753 0.000020214 33 6 0.000027038 -0.000046997 0.000105911 34 1 -0.000005914 -0.000021362 -0.000001425 35 1 0.000027644 0.000034372 0.000008748 36 1 0.000079808 0.000047648 0.000002576 37 1 -0.000015789 -0.000053476 -0.000017263 38 6 -0.000048147 0.000010054 -0.000125259 39 1 0.000088236 -0.000050324 0.000135660 40 1 -0.000037992 -0.000006101 0.000000949 41 6 0.000009271 0.000082854 0.000031006 42 1 -0.000008931 -0.000003835 0.000028441 43 1 -0.000005118 0.000007512 0.000004087 44 6 0.000110210 -0.000227733 -0.000246357 45 1 0.000004269 0.000010602 -0.000003699 46 1 0.000011781 0.000039121 0.000040582 47 6 -0.000165164 -0.000130996 -0.000169676 48 1 0.000028849 0.000016579 0.000020435 49 1 -0.000019300 -0.000003606 0.000042704 50 6 0.000037682 0.000099938 0.000086505 51 6 -0.000061865 -0.000104377 -0.000012995 52 1 0.000011846 0.000015208 -0.000001606 53 6 -0.000024102 0.000069557 -0.000027871 54 6 0.000053414 -0.000008255 0.000047355 55 1 -0.000003587 0.000002674 -0.000009109 56 6 -0.000055639 -0.000106932 -0.000030474 57 6 0.000313289 0.000244515 -0.000190342 58 6 -0.000012047 0.000029885 -0.000004337 59 1 -0.000013244 0.000002627 -0.000025604 60 1 0.000006985 0.000015543 0.000022636 61 1 0.000006518 -0.000030130 -0.000017376 62 6 -0.000009849 0.000011001 -0.000001327 63 1 0.000012278 -0.000014539 -0.000004678 64 1 0.000000285 0.000003564 0.000003805 65 1 -0.000011706 0.000004490 -0.000011977 66 6 0.000010765 0.000036087 -0.000146133 67 6 0.000020295 0.000028811 0.000074041 68 1 0.000005676 -0.000006013 -0.000023153 69 1 -0.000041921 -0.000005256 0.000014201 70 1 0.000002218 -0.000032650 -0.000019865 71 13 -0.000246974 -0.000004121 -0.000128788 72 1 -0.000058866 0.000057878 0.000056499 73 6 0.000101707 -0.000032890 0.000459887 74 8 -0.000108587 0.000074820 -0.000101638 75 8 -0.000026573 0.000013589 -0.000159697 76 6 -0.000004317 -0.000027566 0.000016068 77 1 0.000005454 -0.000038089 0.000029129 78 1 0.000000814 -0.000014281 -0.000005489 79 1 -0.000018112 0.000013845 0.000007972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540263 RMS 0.000118695 Leave Link 716 at Sat May 16 02:31:24 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000377993 RMS 0.000045707 Search for a local minimum. Step number 17 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .45707D-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 DE= -9.99D-06 DEPred=-9.50D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 8.05D-02 DXNew= 3.5718D+00 2.4161D-01 Trust test= 1.05D+00 RLast= 8.05D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00330 0.00376 0.00404 0.00613 Eigenvalues --- 0.00644 0.00694 0.00711 0.00743 0.00975 Eigenvalues --- 0.01014 0.01051 0.01210 0.01234 0.01458 Eigenvalues --- 0.01464 0.01520 0.01528 0.01567 0.01575 Eigenvalues --- 0.01611 0.01787 0.01910 0.01996 0.02072 Eigenvalues --- 0.02092 0.02107 0.02133 0.02140 0.02158 Eigenvalues --- 0.02161 0.02170 0.02179 0.02187 0.02217 Eigenvalues --- 0.02249 0.02295 0.02531 0.02563 0.02720 Eigenvalues --- 0.03172 0.03414 0.03748 0.03917 0.04037 Eigenvalues --- 0.04112 0.04206 0.04314 0.04448 0.04629 Eigenvalues --- 0.04769 0.04830 0.04966 0.05020 0.05172 Eigenvalues --- 0.05244 0.05260 0.05490 0.05541 0.05559 Eigenvalues --- 0.05581 0.05658 0.05781 0.05820 0.05841 Eigenvalues --- 0.05931 0.05987 0.06142 0.06384 0.06706 Eigenvalues --- 0.07006 0.07079 0.07080 0.07091 0.07102 Eigenvalues --- 0.07118 0.07122 0.07126 0.07132 0.07190 Eigenvalues --- 0.07212 0.07242 0.07297 0.07401 0.07462 Eigenvalues --- 0.07745 0.07852 0.07998 0.08549 0.08784 Eigenvalues --- 0.09186 0.09443 0.09487 0.09841 0.10114 Eigenvalues --- 0.10337 0.10649 0.10667 0.10772 0.10980 Eigenvalues --- 0.11563 0.12041 0.12992 0.13776 0.14570 Eigenvalues --- 0.15541 0.15964 0.15992 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16049 Eigenvalues --- 0.16056 0.16137 0.16219 0.16715 0.16765 Eigenvalues --- 0.18270 0.19472 0.19806 0.20529 0.21537 Eigenvalues --- 0.23409 0.23474 0.23518 0.23531 0.23594 Eigenvalues --- 0.24238 0.24776 0.24974 0.24992 0.24999 Eigenvalues --- 0.25010 0.25059 0.25079 0.25185 0.25772 Eigenvalues --- 0.25913 0.26225 0.26780 0.27269 0.27481 Eigenvalues --- 0.27766 0.28329 0.28794 0.29129 0.29256 Eigenvalues --- 0.29685 0.30315 0.30619 0.30949 0.31131 Eigenvalues --- 0.31299 0.31413 0.31428 0.31944 0.31971 Eigenvalues --- 0.32277 0.32697 0.33383 0.33676 0.33924 Eigenvalues --- 0.33947 0.33973 0.33980 0.33995 0.34052 Eigenvalues --- 0.34059 0.34072 0.34106 0.34115 0.34124 Eigenvalues --- 0.34142 0.34153 0.34182 0.34250 0.34288 Eigenvalues --- 0.34308 0.34316 0.34318 0.34345 0.34406 Eigenvalues --- 0.34410 0.34448 0.34478 0.34532 0.34619 Eigenvalues --- 0.34752 0.34774 0.34865 0.34889 0.34903 Eigenvalues --- 0.34916 0.34932 0.35465 0.37228 0.37243 Eigenvalues --- 0.37269 0.37403 0.38962 0.39346 0.39884 Eigenvalues --- 0.41558 0.41631 0.42022 0.42620 0.44147 Eigenvalues --- 0.44179 0.45223 0.45481 0.46551 0.46645 Eigenvalues --- 0.46850 0.47227 0.54689 0.55538 0.59109 Eigenvalues --- 0.85482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.77840898D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53341 -0.32328 -0.37362 -0.06115 0.22464 Iteration 1 RMS(Cart)= 0.00501093 RMS(Int)= 0.00002231 Iteration 2 RMS(Cart)= 0.00002593 RMS(Int)= 0.00001468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001468 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58755 0.00010 0.00023 0.00005 0.00032 2.58787 R2 3.44357 -0.00038 -0.00167 -0.00050 -0.00215 3.44143 R3 2.81547 0.00022 0.00026 0.00035 0.00058 2.81606 R4 2.83638 -0.00006 -0.00035 -0.00019 -0.00054 2.83585 R5 2.83443 0.00026 0.00099 0.00058 0.00156 2.83598 R6 4.08220 -0.00014 0.00265 0.00010 0.00275 4.08494 R7 2.80141 0.00011 0.00034 0.00011 0.00045 2.80186 R8 2.81106 -0.00024 -0.00065 -0.00017 -0.00082 2.81024 R9 2.81958 0.00014 0.00085 0.00002 0.00086 2.82044 R10 4.29451 0.00007 -0.00106 -0.00067 -0.00173 4.29278 R11 2.50094 0.00005 -0.00014 -0.00001 -0.00016 2.50078 R12 3.44274 0.00011 -0.00028 0.00009 -0.00019 3.44255 R13 2.52547 -0.00023 -0.00012 -0.00037 -0.00049 2.52498 R14 3.43942 0.00011 0.00164 0.00034 0.00197 3.44139 R15 2.67226 0.00013 0.00028 -0.00010 0.00018 2.67245 R16 2.66363 -0.00010 -0.00003 -0.00014 -0.00018 2.66345 R17 2.62551 -0.00008 -0.00006 -0.00011 -0.00017 2.62534 R18 2.84231 -0.00001 0.00002 0.00001 0.00003 2.84234 R19 2.05874 0.00000 -0.00001 0.00001 0.00000 2.05874 R20 2.64394 0.00006 0.00000 0.00011 0.00011 2.64405 R21 2.62812 -0.00007 -0.00005 -0.00003 -0.00008 2.62804 R22 2.85226 0.00000 0.00003 -0.00003 0.00001 2.85226 R23 2.05930 0.00000 0.00002 -0.00001 0.00001 2.05930 R24 2.64074 0.00007 0.00006 0.00008 0.00014 2.64089 R25 2.84883 -0.00004 0.00008 0.00012 0.00021 2.84904 R26 2.07283 0.00000 0.00005 -0.00007 -0.00002 2.07282 R27 2.06852 -0.00001 0.00000 -0.00001 -0.00001 2.06851 R28 2.07180 0.00000 0.00003 0.00004 0.00007 2.07186 R29 2.89543 -0.00012 -0.00019 -0.00010 -0.00029 2.89514 R30 2.89923 -0.00006 -0.00047 -0.00011 -0.00057 2.89866 R31 2.06475 -0.00005 -0.00010 -0.00002 -0.00012 2.06463 R32 2.08402 0.00000 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-3.10260 0.00000 0.00095 -0.00108 -0.00013 -3.10273 D259 -0.97220 0.00002 0.00080 -0.00080 0.00001 -0.97220 D260 -3.13892 -0.00001 0.00089 -0.00121 -0.00032 -3.13924 D261 -1.07806 -0.00003 0.00068 -0.00127 -0.00060 -1.07866 D262 1.05234 -0.00002 0.00053 -0.00099 -0.00046 1.05188 D263 -0.10841 0.00007 0.00237 0.00021 0.00261 -0.10579 D264 3.02553 0.00001 0.00209 -0.00004 0.00208 3.02761 D265 2.04694 0.00006 0.00223 0.00047 0.00271 2.04965 D266 -1.10231 0.00000 0.00195 0.00021 0.00218 -1.10013 D267 -2.18669 0.00003 0.00234 0.00039 0.00273 -2.18396 D268 0.94725 -0.00003 0.00206 0.00013 0.00220 0.94945 D269 3.02120 0.00001 -0.00172 -0.00258 -0.00424 3.01696 D270 0.27332 0.00001 -0.00079 0.00081 0.00000 0.27332 D271 -0.24904 0.00000 -0.00223 -0.00275 -0.00495 -0.25398 D272 -2.99691 0.00000 -0.00131 0.00064 -0.00071 -2.99762 D273 -1.63698 -0.00007 -0.00233 -0.00299 -0.00529 -1.64227 D274 1.89833 -0.00007 -0.00141 0.00039 -0.00105 1.89728 D275 1.26302 0.00000 -0.00286 -0.00296 -0.00578 1.25724 D276 -1.48486 0.00000 -0.00193 0.00043 -0.00154 -1.48640 D277 -2.41583 -0.00004 0.00245 0.00509 0.00761 -2.40822 D278 -0.14908 -0.00002 -0.00067 -0.00071 -0.00137 -0.15045 D279 0.73376 0.00002 0.00274 0.00537 0.00817 0.74193 D280 3.00051 0.00004 -0.00038 -0.00044 -0.00081 2.99970 D281 3.11981 0.00003 -0.00042 0.00108 0.00066 3.12047 D282 -0.02970 -0.00002 -0.00071 0.00081 0.00011 -0.02960 D283 1.04734 0.00000 -0.00219 -0.00132 -0.00351 1.04383 D284 3.13136 0.00000 -0.00190 -0.00145 -0.00335 3.12801 D285 -1.06833 0.00001 -0.00225 -0.00131 -0.00356 -1.07189 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.042118 0.001800 NO RMS Displacement 0.005012 0.001200 NO Predicted change in Energy=-6.595464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 02:31:24 2015, MaxMem= 5426380800 cpu: 6.1 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.74D-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 8 0 -1.332797 -0.126672 1.585455 2 7 0 1.096263 0.950846 -1.332262 3 7 0 -1.697870 1.294982 -1.001553 4 8 0 1.349240 -0.546673 0.946511 5 8 0 -0.680608 -1.353344 -0.765270 6 6 0 2.430482 -1.071351 0.392522 7 6 0 3.347965 -1.758016 1.221179 8 6 0 4.504034 -2.294041 0.667775 9 1 0 5.197377 -2.823283 1.320503 10 6 0 4.809057 -2.174363 -0.692489 11 6 0 3.904772 -1.483586 -1.491954 12 1 0 4.118798 -1.358184 -2.553082 13 6 0 2.721857 -0.943105 -0.980492 14 6 0 3.036823 -1.891152 2.686713 15 1 0 2.932615 -0.907633 3.161049 16 1 0 3.823645 -2.444650 3.208938 17 6 0 0.304452 1.625476 -2.399309 18 6 0 -0.963331 2.275789 -1.836309 19 1 0 2.084656 -2.412567 2.840205 20 6 0 6.064451 -2.784722 -1.266590 21 1 0 5.943951 -3.861520 -1.440267 22 1 0 6.916235 -2.659617 -0.588872 23 1 0 6.327107 -2.325732 -2.225396 24 6 0 1.772135 -0.250837 -1.924840 25 1 0 0.972000 -0.932573 -2.226948 26 1 0 2.321831 0.056919 -2.825066 27 6 0 2.134460 1.942810 -0.895945 28 1 0 3.064713 1.405591 -0.707179 29 1 0 1.823730 2.387946 0.045579 30 6 0 2.277386 3.001777 -2.008615 31 1 0 3.292038 3.023146 -2.413736 32 1 0 2.067627 3.999006 -1.611538 33 6 0 1.256656 2.609902 -3.090023 34 1 0 1.754179 2.115252 -3.929235 35 1 0 0.720033 3.470712 -3.499153 36 1 0 -0.010332 0.851307 -3.103048 37 1 0 -1.591999 2.545515 -2.701356 38 6 0 -0.811424 3.519577 -0.954055 39 1 0 0.089629 3.466434 -0.345281 40 1 0 -0.748708 4.423360 -1.565667 41 6 0 -2.056144 3.503696 -0.048274 42 1 0 -1.796100 3.750514 0.984364 43 1 0 -2.793507 4.240758 -0.376845 44 6 0 -2.641627 2.083540 -0.165486 45 1 0 -3.617481 2.117328 -0.665262 46 1 0 -2.776371 1.573603 0.788613 47 6 0 -2.447987 0.356440 -1.887022 48 1 0 -3.272442 0.908499 -2.360699 49 1 0 -1.761473 0.046118 -2.679447 50 6 0 -2.945385 -0.878810 -1.203162 51 6 0 -4.292289 -1.223862 -1.120498 52 1 0 -5.043236 -0.546318 -1.525684 53 6 0 -4.685525 -2.426845 -0.537233 54 6 0 -3.684655 -3.272570 -0.042365 55 1 0 -3.976000 -4.216244 0.417949 56 6 0 -2.330685 -2.952560 -0.100622 57 6 0 -1.959862 -1.732011 -0.691440 58 6 0 -6.140539 -2.817484 -0.436532 59 1 0 -6.325034 -3.796421 -0.894457 60 1 0 -6.783559 -2.088183 -0.939734 61 1 0 -6.467469 -2.883390 0.608368 62 6 0 -1.264582 -3.843874 0.473979 63 1 0 -0.711176 -3.318934 1.261459 64 1 0 -0.530517 -4.129145 -0.287997 65 1 0 -1.696454 -4.755536 0.898892 66 6 0 -1.140839 0.539067 2.766690 67 6 0 -0.479980 -0.326259 3.849478 68 1 0 -1.130599 -1.183437 4.042270 69 1 0 0.482375 -0.694263 3.482848 70 1 0 -0.337084 0.227710 4.783134 71 13 0 -0.177035 0.107952 0.197773 72 1 0 -2.092056 0.936128 3.165897 73 6 0 -0.274777 1.746845 2.456163 74 8 0 0.188362 1.878654 1.327876 75 8 0 -0.060155 2.615599 3.410656 76 6 0 0.784210 3.736771 3.101676 77 1 0 0.354763 4.313143 2.279273 78 1 0 0.817980 4.330701 4.012632 79 1 0 1.782020 3.385795 2.830294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1250190 0.0917667 0.0797057 Leave Link 202 at Sat May 16 02:31:25 2015, MaxMem= 5426380800 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5167.7211903522 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0921564577 Hartrees. Nuclear repulsion after empirical dispersion term = 5167.6290338944 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4536 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.93D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 350 GePol: Fraction of low-weight points (<1% of avg) = 7.72% GePol: Cavity surface area = 581.030 Ang**2 GePol: Cavity volume = 722.423 Ang**3 Leave Link 301 at Sat May 16 02:31:25 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 689 690 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 02:31:27 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 02:31:27 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00518304855 Leave Link 401 at Sat May 16 02:31:40 2015, MaxMem= 5426380800 cpu: 154.7 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84645466532 DIIS: error= 2.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84645466532 IErMin= 1 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 8.29D-05 BMatP= 8.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=3.71D-03 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.48D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660000068 Delta-E= -0.000145335362 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84660000068 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 3.77D-06 BMatP= 8.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D+00 0.118D+01 Coeff: -0.183D+00 0.118D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.12D-06 MaxDP=5.17D-04 DE=-1.45D-04 OVMax= 4.87D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.15D-06 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660853086 Delta-E= -0.000008530180 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84660853086 IErMin= 3 ErrMin= 1.96D-05 ErrMax= 1.96D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 3.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-01 0.517D+00 0.581D+00 Coeff: -0.973D-01 0.517D+00 0.581D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=1.30D-04 DE=-8.53D-06 OVMax= 1.92D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.18D+00 9.47D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660944905 Delta-E= -0.000000918192 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84660944905 IErMin= 4 ErrMin= 7.03D-06 ErrMax= 7.03D-06 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-02-0.913D-01 0.198D+00 0.885D+00 Coeff: 0.771D-02-0.913D-01 0.198D+00 0.885D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=8.61D-05 DE=-9.18D-07 OVMax= 5.67D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.33D-07 CP: 1.00D+00 1.18D+00 1.09D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660958315 Delta-E= -0.000000134100 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84660958315 IErMin= 5 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 5.65D-09 BMatP= 1.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.652D-02-0.519D-01 0.411D-01 0.285D+00 0.719D+00 Coeff: 0.652D-02-0.519D-01 0.411D-01 0.285D+00 0.719D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=3.87D-05 DE=-1.34D-07 OVMax= 1.17D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.18D+00 1.11D+00 1.10D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660958943 Delta-E= -0.000000006284 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84660958943 IErMin= 6 ErrMin= 5.87D-07 ErrMax= 5.87D-07 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 5.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.824D-02-0.116D-01-0.136D-01 0.292D+00 0.740D+00 Coeff: 0.155D-02-0.824D-02-0.116D-01-0.136D-01 0.292D+00 0.740D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=8.91D-06 DE=-6.28D-09 OVMax= 6.57D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 1.18D+00 1.12D+00 1.12D+00 1.11D+00 CP: 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660959072 Delta-E= -0.000000001289 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84660959072 IErMin= 7 ErrMin= 3.18D-07 ErrMax= 3.18D-07 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.296D-02-0.950D-02-0.397D-01 0.309D-01 0.299D+00 Coeff-Com: 0.717D+00 Coeff: -0.163D-03 0.296D-02-0.950D-02-0.397D-01 0.309D-01 0.299D+00 Coeff: 0.717D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=2.79D-06 DE=-1.29D-09 OVMax= 2.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.18D+00 1.12D+00 1.12D+00 1.15D+00 CP: 1.23D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660959074 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84660959074 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.228D-02-0.230D-02-0.140D-01-0.268D-01 0.228D-01 Coeff-Com: 0.297D+00 0.721D+00 Coeff: -0.263D-03 0.228D-02-0.230D-02-0.140D-01-0.268D-01 0.228D-01 Coeff: 0.297D+00 0.721D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=9.97D-07 DE=-2.27D-11 OVMax= 1.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.45D-09 CP: 1.00D+00 1.18D+00 1.12D+00 1.12D+00 1.16D+00 CP: 1.27D+00 1.09D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660959079 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84660959079 IErMin= 9 ErrMin= 5.96D-08 ErrMax= 5.96D-08 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-04 0.504D-03 0.490D-03 0.192D-03-0.159D-01-0.356D-01 Coeff-Com: 0.114D-01 0.287D+00 0.753D+00 Coeff: -0.857D-04 0.504D-03 0.490D-03 0.192D-03-0.159D-01-0.356D-01 Coeff: 0.114D-01 0.287D+00 0.753D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=4.95D-07 DE=-4.91D-11 OVMax= 8.75D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84660959 A.U. after 9 cycles Convg = 0.8355D-08 -V/T = 2.0049 KE= 1.886556317878D+03 PE=-1.476998961536D+04 EE= 5.819957654001D+03 Leave Link 502 at Sat May 16 02:41:07 2015, MaxMem= 5426380800 cpu: 6757.4 (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 = 221 Leave Link 701 at Sat May 16 02:41:38 2015, MaxMem= 5426380800 cpu: 368.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 02:41:38 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 Sat May 16 02:47:52 2015, MaxMem= 5426380800 cpu: 4479.1 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.99170597D-01 4.42041307D+00-7.05831124D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000171619 0.000109859 0.000071763 2 7 -0.000160139 -0.000238772 0.000290772 3 7 -0.000249597 0.000089855 -0.000024045 4 8 0.000084240 0.000207120 0.000265758 5 8 -0.000115243 -0.000030875 0.000165462 6 6 -0.000112469 -0.000049639 -0.000173737 7 6 0.000093245 -0.000122165 -0.000004600 8 6 -0.000057299 0.000009312 0.000073384 9 1 0.000004821 -0.000006700 -0.000009774 10 6 -0.000019720 0.000052143 -0.000076078 11 6 0.000059291 -0.000046407 -0.000013440 12 1 -0.000003508 0.000003659 0.000000463 13 6 -0.000015044 -0.000006451 0.000074912 14 6 -0.000019717 -0.000001237 0.000003869 15 1 0.000014694 -0.000005517 -0.000002040 16 1 -0.000006407 -0.000011896 -0.000002391 17 6 -0.000165999 0.000170177 -0.000093940 18 6 0.000085069 -0.000079343 -0.000006170 19 1 0.000007129 -0.000003639 -0.000016672 20 6 -0.000009408 0.000003124 0.000017789 21 1 0.000000277 -0.000003445 -0.000006414 22 1 -0.000000472 -0.000004427 -0.000002926 23 1 0.000002344 -0.000002200 -0.000006523 24 6 -0.000027319 0.000026614 -0.000008866 25 1 0.000026005 -0.000025385 0.000005621 26 1 -0.000005774 0.000019126 0.000003414 27 6 0.000010581 0.000189054 0.000162951 28 1 -0.000002604 -0.000013748 -0.000025570 29 1 0.000321993 0.000017697 -0.000050875 30 6 -0.000042249 -0.000068422 -0.000020308 31 1 0.000006805 0.000011068 0.000021904 32 1 -0.000021421 -0.000005516 -0.000007962 33 6 0.000033614 -0.000000965 0.000048534 34 1 0.000006739 -0.000021253 0.000019149 35 1 0.000014287 0.000021257 0.000012909 36 1 0.000034245 -0.000003019 -0.000002484 37 1 0.000005710 -0.000004626 0.000013482 38 6 0.000033619 0.000066723 -0.000000941 39 1 -0.000025936 -0.000058042 0.000003417 40 1 -0.000018057 0.000002780 0.000011270 41 6 0.000094824 0.000025726 -0.000007013 42 1 -0.000029369 0.000013250 0.000023011 43 1 -0.000003185 0.000007393 -0.000013632 44 6 0.000084193 -0.000124011 -0.000022402 45 1 -0.000020284 -0.000006579 0.000016053 46 1 0.000005330 0.000016691 -0.000007661 47 6 -0.000017342 0.000011850 -0.000005870 48 1 0.000003321 -0.000009995 0.000007800 49 1 0.000004699 -0.000005162 -0.000007250 50 6 0.000013777 0.000022103 0.000066505 51 6 -0.000027353 -0.000084804 -0.000034828 52 1 0.000012935 0.000023355 -0.000001829 53 6 -0.000041966 0.000059662 -0.000021988 54 6 0.000043233 -0.000009087 0.000047457 55 1 -0.000000769 0.000004573 -0.000008910 56 6 -0.000062511 -0.000046642 -0.000046776 57 6 0.000229856 0.000111682 -0.000084422 58 6 0.000002219 0.000016167 -0.000015615 59 1 -0.000013378 0.000007182 -0.000023266 60 1 -0.000001795 0.000016996 0.000026638 61 1 0.000013267 -0.000025909 -0.000015155 62 6 -0.000021691 0.000026083 -0.000003086 63 1 0.000011948 -0.000016174 -0.000000407 64 1 0.000005810 0.000004276 -0.000004565 65 1 -0.000003431 -0.000001492 -0.000004829 66 6 -0.000074581 -0.000075004 -0.000160342 67 6 0.000010116 0.000014701 0.000035380 68 1 -0.000005160 -0.000018622 -0.000006288 69 1 -0.000015041 0.000008129 -0.000012505 70 1 -0.000006065 -0.000008816 -0.000005268 71 13 -0.000102716 -0.000177488 -0.000653928 72 1 -0.000025682 -0.000003355 0.000045939 73 6 0.000306654 0.000104715 -0.000054904 74 8 -0.000240277 -0.000054800 0.000200121 75 8 -0.000068918 0.000043801 0.000048334 76 6 0.000027291 -0.000044068 -0.000010629 77 1 -0.000003434 -0.000011744 0.000020191 78 1 -0.000000957 -0.000008866 -0.000008667 79 1 -0.000021512 0.000008408 -0.000006464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653928 RMS 0.000084820 Leave Link 716 at Sat May 16 02:47:52 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233552 RMS 0.000030850 Search for a local minimum. Step number 18 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30850D-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= -8.13D-06 DEPred=-6.60D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 8.58D-02 DXNew= 3.5718D+00 2.5747D-01 Trust test= 1.23D+00 RLast= 8.58D-02 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00079 0.00335 0.00374 0.00402 0.00616 Eigenvalues --- 0.00643 0.00696 0.00711 0.00741 0.00959 Eigenvalues --- 0.00993 0.01051 0.01209 0.01242 0.01450 Eigenvalues --- 0.01464 0.01516 0.01527 0.01560 0.01576 Eigenvalues --- 0.01601 0.01789 0.01897 0.01967 0.02068 Eigenvalues --- 0.02075 0.02103 0.02133 0.02141 0.02160 Eigenvalues --- 0.02163 0.02170 0.02180 0.02191 0.02228 Eigenvalues --- 0.02254 0.02300 0.02421 0.02578 0.02671 Eigenvalues --- 0.03159 0.03404 0.03729 0.03921 0.04036 Eigenvalues --- 0.04115 0.04164 0.04320 0.04448 0.04643 Eigenvalues --- 0.04739 0.04783 0.04972 0.05011 0.05174 Eigenvalues --- 0.05245 0.05262 0.05427 0.05527 0.05557 Eigenvalues --- 0.05598 0.05697 0.05773 0.05807 0.05892 Eigenvalues --- 0.05935 0.05987 0.06211 0.06394 0.06692 Eigenvalues --- 0.07070 0.07079 0.07085 0.07098 0.07103 Eigenvalues --- 0.07120 0.07123 0.07130 0.07141 0.07191 Eigenvalues --- 0.07209 0.07240 0.07297 0.07351 0.07465 Eigenvalues --- 0.07756 0.07858 0.07995 0.08615 0.08676 Eigenvalues --- 0.09254 0.09394 0.09495 0.09845 0.10292 Eigenvalues --- 0.10324 0.10671 0.10707 0.10855 0.11232 Eigenvalues --- 0.11502 0.11991 0.13039 0.13921 0.14530 Eigenvalues --- 0.15585 0.15970 0.15995 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16020 0.16051 Eigenvalues --- 0.16079 0.16141 0.16235 0.16725 0.16845 Eigenvalues --- 0.18181 0.19521 0.19961 0.20344 0.21590 Eigenvalues --- 0.22451 0.23476 0.23480 0.23527 0.23590 Eigenvalues --- 0.24243 0.24824 0.24986 0.24994 0.24999 Eigenvalues --- 0.25009 0.25068 0.25182 0.25426 0.25814 Eigenvalues --- 0.26084 0.26416 0.26516 0.27294 0.27655 Eigenvalues --- 0.27754 0.28320 0.28775 0.29092 0.29230 Eigenvalues --- 0.29705 0.30453 0.30591 0.30955 0.31151 Eigenvalues --- 0.31273 0.31414 0.31428 0.31945 0.31975 Eigenvalues --- 0.32174 0.32855 0.33380 0.33676 0.33918 Eigenvalues --- 0.33926 0.33961 0.33980 0.34002 0.34051 Eigenvalues --- 0.34064 0.34069 0.34078 0.34115 0.34119 Eigenvalues --- 0.34143 0.34157 0.34182 0.34250 0.34288 Eigenvalues --- 0.34309 0.34315 0.34317 0.34340 0.34363 Eigenvalues --- 0.34395 0.34427 0.34468 0.34532 0.34627 Eigenvalues --- 0.34669 0.34773 0.34865 0.34872 0.34890 Eigenvalues --- 0.34904 0.34916 0.35137 0.37206 0.37236 Eigenvalues --- 0.37247 0.37342 0.39041 0.39336 0.40174 Eigenvalues --- 0.41609 0.41692 0.42010 0.42555 0.44032 Eigenvalues --- 0.44149 0.45160 0.45407 0.46545 0.46592 Eigenvalues --- 0.46852 0.47134 0.54177 0.56024 0.59062 Eigenvalues --- 0.86914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.50872185D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49353 -0.52373 0.11560 -0.22965 0.14425 Iteration 1 RMS(Cart)= 0.00511983 RMS(Int)= 0.00001506 Iteration 2 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58787 -0.00006 0.00017 -0.00016 0.00003 2.58790 R2 3.44143 -0.00010 -0.00151 0.00030 -0.00120 3.44022 R3 2.81606 0.00013 0.00045 0.00026 0.00070 2.81676 R4 2.83585 -0.00002 -0.00024 -0.00017 -0.00041 2.83544 R5 2.83598 0.00019 0.00101 0.00058 0.00157 2.83755 R6 4.08494 -0.00023 0.00103 -0.00139 -0.00037 4.08458 R7 2.80186 0.00000 0.00031 -0.00006 0.00026 2.80212 R8 2.81024 -0.00009 -0.00057 -0.00010 -0.00066 2.80958 R9 2.82044 -0.00002 0.00053 -0.00002 0.00051 2.82095 R10 4.29278 0.00005 -0.00061 -0.00046 -0.00106 4.29172 R11 2.50078 0.00008 -0.00009 0.00014 0.00005 2.50083 R12 3.44255 0.00009 -0.00008 0.00045 0.00037 3.44292 R13 2.52498 -0.00015 -0.00028 -0.00026 -0.00054 2.52444 R14 3.44139 -0.00009 0.00104 -0.00004 0.00100 3.44239 R15 2.67245 0.00010 0.00017 0.00019 0.00036 2.67281 R16 2.66345 -0.00005 -0.00010 -0.00004 -0.00014 2.66331 R17 2.62534 -0.00005 -0.00012 -0.00007 -0.00018 2.62516 R18 2.84234 -0.00001 0.00002 -0.00003 -0.00001 2.84233 R19 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R20 2.64405 0.00004 0.00007 0.00005 0.00013 2.64418 R21 2.62804 -0.00005 -0.00006 -0.00010 -0.00016 2.62788 R22 2.85226 -0.00001 0.00001 -0.00002 -0.00001 2.85225 R23 2.05930 0.00000 0.00000 0.00000 0.00001 2.05931 R24 2.64089 0.00004 0.00010 0.00005 0.00015 2.64104 R25 2.84904 -0.00002 0.00012 0.00003 0.00015 2.84919 R26 2.07282 0.00000 0.00000 -0.00002 -0.00002 2.07280 R27 2.06851 0.00000 -0.00001 0.00001 0.00000 2.06851 R28 2.07186 -0.00001 0.00003 -0.00003 0.00001 2.07187 R29 2.89514 -0.00009 -0.00023 -0.00023 -0.00046 2.89468 R30 2.89866 -0.00002 -0.00030 -0.00008 -0.00037 2.89829 R31 2.06463 0.00000 -0.00008 0.00006 -0.00002 2.06461 R32 2.08409 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-3.10232 D259 -0.97220 0.00000 0.00006 0.00035 0.00041 -0.97179 D260 -3.13924 0.00000 -0.00002 0.00043 0.00041 -3.13884 D261 -1.07866 -0.00001 -0.00025 0.00046 0.00021 -1.07845 D262 1.05188 -0.00001 -0.00018 0.00038 0.00021 1.05208 D263 -0.10579 0.00003 0.00146 -0.00001 0.00146 -0.10433 D264 3.02761 -0.00001 0.00125 -0.00064 0.00062 3.02823 D265 2.04965 0.00003 0.00132 0.00035 0.00167 2.05132 D266 -1.10013 -0.00001 0.00111 -0.00029 0.00083 -1.09930 D267 -2.18396 0.00001 0.00139 0.00009 0.00148 -2.18248 D268 0.94945 -0.00003 0.00118 -0.00054 0.00064 0.95009 D269 3.01696 -0.00001 -0.00175 -0.00252 -0.00425 3.01271 D270 0.27332 0.00002 -0.00054 0.00145 0.00091 0.27423 D271 -0.25398 -0.00002 -0.00210 -0.00262 -0.00471 -0.25869 D272 -2.99762 0.00000 -0.00089 0.00135 0.00045 -2.99718 D273 -1.64227 -0.00005 -0.00247 -0.00280 -0.00525 -1.64751 D274 1.89728 -0.00003 -0.00126 0.00118 -0.00009 1.89719 D275 1.25724 0.00003 -0.00241 -0.00261 -0.00501 1.25223 D276 -1.48640 0.00006 -0.00120 0.00136 0.00015 -1.48625 D277 -2.40822 -0.00004 0.00279 0.00458 0.00739 -2.40083 D278 -0.15045 -0.00002 -0.00033 -0.00113 -0.00146 -0.15192 D279 0.74193 0.00000 0.00300 0.00524 0.00827 0.75020 D280 2.99970 0.00002 -0.00011 -0.00047 -0.00059 2.99911 D281 3.12047 0.00003 0.00026 0.00068 0.00094 3.12141 D282 -0.02960 -0.00001 0.00005 0.00002 0.00007 -0.02952 D283 1.04383 0.00002 -0.00186 0.00073 -0.00113 1.04270 D284 3.12801 0.00000 -0.00175 0.00064 -0.00110 3.12691 D285 -1.07189 0.00002 -0.00187 0.00071 -0.00116 -1.07305 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.033267 0.001800 NO RMS Displacement 0.005122 0.001200 NO Predicted change in Energy=-4.519674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 02:47:52 2015, MaxMem= 5426380800 cpu: 6.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.89D-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 8 0 -1.332021 -0.120624 1.586160 2 7 0 1.095671 0.951122 -1.333841 3 7 0 -1.699443 1.291792 -1.003411 4 8 0 1.351143 -0.538974 0.948951 5 8 0 -0.676745 -1.354301 -0.759933 6 6 0 2.430206 -1.067795 0.394593 7 6 0 3.346813 -1.755869 1.223377 8 6 0 4.500744 -2.295977 0.669725 9 1 0 5.193270 -2.826168 1.322549 10 6 0 4.804640 -2.179389 -0.691128 11 6 0 3.901256 -1.487795 -1.490757 12 1 0 4.114325 -1.365022 -2.552387 13 6 0 2.720317 -0.943140 -0.978943 14 6 0 3.036650 -1.885952 2.689388 15 1 0 2.934858 -0.901456 3.162197 16 1 0 3.822713 -2.440280 3.211879 17 6 0 0.302437 1.623117 -2.402006 18 6 0 -0.966072 2.272208 -1.839891 19 1 0 2.083545 -2.405201 2.844427 20 6 0 6.057824 -2.793960 -1.265543 21 1 0 5.934933 -3.871024 -1.435875 22 1 0 6.911054 -2.668596 -0.589681 23 1 0 6.319749 -2.338277 -2.226124 24 6 0 1.771100 -0.251531 -1.924407 25 1 0 0.971138 -0.933844 -2.225650 26 1 0 2.321147 0.054804 -2.824926 27 6 0 2.135175 1.944428 -0.900845 28 1 0 3.067377 1.407812 -0.720181 29 1 0 1.829208 2.385327 0.044183 30 6 0 2.269229 3.006807 -2.010988 31 1 0 3.284097 3.039041 -2.414859 32 1 0 2.049439 4.001265 -1.612399 33 6 0 1.253329 2.607703 -3.093861 34 1 0 1.754894 2.110973 -3.929482 35 1 0 0.715574 3.465367 -3.508135 36 1 0 -0.010927 0.847464 -3.104726 37 1 0 -1.595203 2.539801 -2.705274 38 6 0 -0.815742 3.517143 -0.959119 39 1 0 0.084611 3.464623 -0.349056 40 1 0 -0.752801 4.420308 -1.571630 41 6 0 -2.061322 3.501497 -0.054442 42 1 0 -1.802449 3.750045 0.978092 43 1 0 -2.799151 4.237324 -0.384706 44 6 0 -2.645159 2.080402 -0.170233 45 1 0 -3.620424 2.112384 -0.671298 46 1 0 -2.780408 1.572109 0.784698 47 6 0 -2.446813 0.349290 -1.887453 48 1 0 -3.271839 0.898535 -2.363307 49 1 0 -1.758653 0.038557 -2.678267 50 6 0 -2.942090 -0.885293 -1.201039 51 6 0 -4.288353 -1.233164 -1.118781 52 1 0 -5.040345 -0.557932 -1.525892 53 6 0 -4.679538 -2.435773 -0.533514 54 6 0 -3.677200 -3.278461 -0.036306 55 1 0 -3.966889 -4.221833 0.425677 56 6 0 -2.323921 -2.955690 -0.094168 57 6 0 -1.955059 -1.735269 -0.686841 58 6 0 -6.133751 -2.829622 -0.433678 59 1 0 -6.317681 -3.804692 -0.900103 60 1 0 -6.778886 -2.096761 -0.928928 61 1 0 -6.458456 -2.905709 0.611189 62 6 0 -1.256457 -3.843596 0.483176 63 1 0 -0.704925 -3.316106 1.270273 64 1 0 -0.520967 -4.128680 -0.277494 65 1 0 -1.686845 -4.755405 0.909287 66 6 0 -1.140664 0.547972 2.765895 67 6 0 -0.480790 -0.314836 3.851247 68 1 0 -1.131503 -1.171691 4.045161 69 1 0 0.481862 -0.683459 3.486102 70 1 0 -0.338691 0.241022 4.783879 71 13 0 -0.176400 0.111595 0.198792 72 1 0 -2.092135 0.946177 3.163657 73 6 0 -0.274503 1.755019 2.452997 74 8 0 0.187925 1.884819 1.323999 75 8 0 -0.059657 2.625715 3.405335 76 6 0 0.783846 3.746767 3.093715 77 1 0 0.354115 4.320630 2.269751 78 1 0 0.816874 4.343004 4.003190 79 1 0 1.782016 3.395907 2.823525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1248573 0.0918876 0.0797243 Leave Link 202 at Sat May 16 02:47:53 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5167.9345454171 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0921612203 Hartrees. Nuclear repulsion after empirical dispersion term = 5167.8423841968 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4541 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.95D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 351 GePol: Fraction of low-weight points (<1% of avg) = 7.73% GePol: Cavity surface area = 581.048 Ang**2 GePol: Cavity volume = 722.393 Ang**3 Leave Link 301 at Sat May 16 02:47:53 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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 688 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 02:47:55 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 02:47:55 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) 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= -1818.00521124394 Leave Link 401 at Sat May 16 02:48:08 2015, MaxMem= 5426380800 cpu: 154.7 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84646083806 DIIS: error= 2.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84646083806 IErMin= 1 ErrMin= 2.42D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 8.22D-05 BMatP= 8.22D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=3.05D-03 OVMax= 1.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84660189674 Delta-E= -0.000141058686 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84660189674 IErMin= 2 ErrMin= 5.96D-05 ErrMax= 5.96D-05 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 8.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D+00 0.119D+01 Coeff: -0.187D+00 0.119D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=3.80D-04 DE=-1.41D-04 OVMax= 4.38D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.51D-06 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661058644 Delta-E= -0.000008689693 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84661058644 IErMin= 3 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 3.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-01 0.342D+00 0.726D+00 Coeff: -0.672D-01 0.342D+00 0.726D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.98D-06 MaxDP=1.24D-04 DE=-8.69D-06 OVMax= 1.51D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.17D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661096932 Delta-E= -0.000000382884 Rises=F Damp=F DIIS: error= 9.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84661096932 IErMin= 4 ErrMin= 9.32D-06 ErrMax= 9.32D-06 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 4.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.112D+00 0.363D+00 0.739D+00 Coeff: 0.107D-01-0.112D+00 0.363D+00 0.739D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=6.37D-05 DE=-3.83D-07 OVMax= 6.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 1.17D+00 1.20D+00 9.23D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661112166 Delta-E= -0.000000152342 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84661112166 IErMin= 5 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-02-0.440D-01 0.561D-01 0.180D+00 0.802D+00 Coeff: 0.568D-02-0.440D-01 0.561D-01 0.180D+00 0.802D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=3.31D-05 DE=-1.52D-07 OVMax= 1.38D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-07 CP: 1.00D+00 1.17D+00 1.22D+00 9.64D-01 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661112668 Delta-E= -0.000000005022 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84661112668 IErMin= 6 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 7.63D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-03-0.337D-03-0.305D-01-0.396D-01 0.297D+00 0.773D+00 Coeff: 0.553D-03-0.337D-03-0.305D-01-0.396D-01 0.297D+00 0.773D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=9.40D-06 DE=-5.02D-09 OVMax= 7.26D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.17D+00 1.23D+00 9.86D-01 1.16D+00 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661112774 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84661112774 IErMin= 7 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 8.60D-11 BMatP= 7.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-03 0.458D-02-0.170D-01-0.336D-01 0.215D-01 0.285D+00 Coeff-Com: 0.740D+00 Coeff: -0.392D-03 0.458D-02-0.170D-01-0.336D-01 0.215D-01 0.285D+00 Coeff: 0.740D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=2.52D-06 DE=-1.06D-09 OVMax= 2.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.73D-08 CP: 1.00D+00 1.17D+00 1.23D+00 9.90D-01 1.20D+00 CP: 1.11D+00 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661112797 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84661112797 IErMin= 8 ErrMin= 8.29D-08 ErrMax= 8.29D-08 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 8.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.179D-02-0.237D-02-0.726D-02-0.319D-01 0.614D-02 Coeff-Com: 0.268D+00 0.766D+00 Coeff: -0.221D-03 0.179D-02-0.237D-02-0.726D-02-0.319D-01 0.614D-02 Coeff: 0.268D+00 0.766D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.16D-06 DE=-2.26D-10 OVMax= 1.45D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.82D-09 CP: 1.00D+00 1.17D+00 1.23D+00 9.91D-01 1.21D+00 CP: 1.14D+00 1.15D+00 1.23D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661112791 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1895.84661112797 IErMin= 9 ErrMin= 4.10D-08 ErrMax= 4.10D-08 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.308D-03 0.215D-02 0.359D-02-0.113D-01-0.428D-01 Coeff-Com: -0.537D-01 0.185D+00 0.918D+00 Coeff: 0.107D-04-0.308D-03 0.215D-02 0.359D-02-0.113D-01-0.428D-01 Coeff: -0.537D-01 0.185D+00 0.918D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=7.34D-07 DE= 5.64D-11 OVMax= 9.57D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84661113 A.U. after 9 cycles Convg = 0.8397D-08 -V/T = 2.0049 KE= 1.886556615596D+03 PE=-1.477042084766D+04 EE= 5.820175236744D+03 Leave Link 502 at Sat May 16 02:57:24 2015, MaxMem= 5426380800 cpu: 6625.6 (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 = 221 Leave Link 701 at Sat May 16 02:57:55 2015, MaxMem= 5426380800 cpu: 372.8 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 02:57:55 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 Sat May 16 03:04:10 2015, MaxMem= 5426380800 cpu: 4489.4 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.92710240D-01 4.42158487D+00-7.15479176D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000084079 0.000057776 0.000257408 2 7 -0.000143794 0.000021029 0.000183046 3 7 -0.000093039 -0.000011734 -0.000284598 4 8 0.000067166 0.000179756 0.000268188 5 8 0.000005149 0.000125181 0.000195395 6 6 -0.000034415 -0.000115415 -0.000128766 7 6 -0.000015183 -0.000033809 0.000000804 8 6 -0.000018459 0.000009781 0.000021135 9 1 0.000005027 -0.000002891 -0.000006887 10 6 -0.000008491 0.000016868 -0.000037654 11 6 0.000027570 -0.000011551 -0.000001621 12 1 -0.000005011 0.000004290 -0.000000176 13 6 0.000011430 -0.000003933 -0.000001302 14 6 -0.000022617 0.000001455 0.000006278 15 1 0.000008850 -0.000010363 0.000004834 16 1 -0.000005106 -0.000010288 -0.000004034 17 6 0.000012693 0.000072610 -0.000036555 18 6 -0.000041160 -0.000059871 0.000017974 19 1 0.000002014 -0.000000163 -0.000009962 20 6 -0.000002997 -0.000002173 0.000019336 21 1 -0.000002323 0.000000056 -0.000009763 22 1 -0.000002048 -0.000001552 -0.000003895 23 1 0.000002060 -0.000001128 -0.000004989 24 6 0.000014648 -0.000059851 -0.000004901 25 1 0.000014439 0.000010398 0.000012385 26 1 -0.000003496 0.000011675 0.000006679 27 6 -0.000272099 -0.000123744 0.000113560 28 1 0.000020481 0.000009838 0.000001008 29 1 0.000369662 0.000085553 0.000016941 30 6 0.000026006 0.000031299 -0.000026008 31 1 0.000007280 -0.000004279 0.000019130 32 1 -0.000002864 -0.000007927 -0.000023326 33 6 0.000018324 0.000028166 0.000007069 34 1 0.000015922 -0.000015804 0.000021884 35 1 0.000004618 0.000005872 0.000007990 36 1 0.000021906 0.000004684 -0.000000964 37 1 -0.000000395 0.000013291 0.000020853 38 6 0.000046063 0.000062927 0.000066295 39 1 -0.000123530 -0.000013480 -0.000037448 40 1 -0.000009081 -0.000001940 0.000014192 41 6 0.000102721 -0.000021462 -0.000044020 42 1 -0.000034938 0.000014239 0.000015468 43 1 -0.000004818 0.000012366 -0.000020259 44 6 0.000036017 -0.000027159 0.000144377 45 1 -0.000015981 -0.000015687 0.000000568 46 1 -0.000009823 0.000007942 -0.000034664 47 6 0.000069424 0.000122418 0.000106622 48 1 -0.000022773 -0.000002728 0.000005267 49 1 -0.000019595 -0.000003364 -0.000016233 50 6 0.000006879 -0.000021259 0.000051979 51 6 -0.000010981 -0.000037847 -0.000043674 52 1 0.000008726 0.000018209 0.000001761 53 6 -0.000034714 0.000039773 -0.000009375 54 6 0.000014816 0.000002936 0.000044026 55 1 0.000000905 0.000004564 -0.000008148 56 6 -0.000036124 0.000007712 -0.000018203 57 6 0.000074593 -0.000024712 -0.000030329 58 6 0.000012458 0.000003709 -0.000020477 59 1 -0.000013415 0.000013251 -0.000025926 60 1 -0.000005394 0.000014738 0.000025446 61 1 0.000015815 -0.000021535 -0.000012989 62 6 -0.000013987 0.000021491 -0.000009690 63 1 0.000010001 -0.000011336 0.000000748 64 1 0.000003495 0.000004139 -0.000009116 65 1 0.000002611 -0.000002324 -0.000004529 66 6 -0.000145072 -0.000084361 -0.000081003 67 6 0.000022003 -0.000003973 -0.000010378 68 1 -0.000000738 -0.000017027 0.000003370 69 1 0.000018759 -0.000020426 -0.000004644 70 1 -0.000010357 0.000007882 -0.000006356 71 13 -0.000011160 -0.000286012 -0.000847296 72 1 0.000014763 -0.000013285 0.000008485 73 6 0.000300855 0.000162727 -0.000385694 74 8 -0.000251967 -0.000136517 0.000367551 75 8 -0.000072193 0.000066960 0.000222738 76 6 0.000049876 -0.000038862 -0.000007382 77 1 -0.000008541 0.000000246 0.000013536 78 1 0.000000981 -0.000003415 -0.000011059 79 1 -0.000022407 0.000007377 -0.000010031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847296 RMS 0.000096390 Leave Link 716 at Sat May 16 03:04:10 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000278552 RMS 0.000032144 Search for a local minimum. Step number 19 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32144D-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 DE= -1.54D-06 DEPred=-4.52D-06 R= 3.40D-01 Trust test= 3.40D-01 RLast= 7.11D-02 DXMaxT set to 2.12D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00304 0.00366 0.00402 0.00617 Eigenvalues --- 0.00638 0.00675 0.00710 0.00734 0.00937 Eigenvalues --- 0.00999 0.01053 0.01216 0.01235 0.01430 Eigenvalues --- 0.01464 0.01510 0.01527 0.01544 0.01579 Eigenvalues --- 0.01593 0.01787 0.01891 0.01917 0.02066 Eigenvalues --- 0.02077 0.02100 0.02134 0.02142 0.02161 Eigenvalues --- 0.02166 0.02171 0.02179 0.02192 0.02230 Eigenvalues --- 0.02260 0.02298 0.02341 0.02589 0.02653 Eigenvalues --- 0.03130 0.03387 0.03717 0.03927 0.04052 Eigenvalues --- 0.04114 0.04169 0.04326 0.04465 0.04638 Eigenvalues --- 0.04771 0.04785 0.04972 0.05043 0.05176 Eigenvalues --- 0.05241 0.05264 0.05389 0.05533 0.05557 Eigenvalues --- 0.05606 0.05715 0.05745 0.05814 0.05900 Eigenvalues --- 0.05935 0.05987 0.06210 0.06236 0.06691 Eigenvalues --- 0.07058 0.07079 0.07083 0.07091 0.07102 Eigenvalues --- 0.07119 0.07124 0.07125 0.07143 0.07190 Eigenvalues --- 0.07216 0.07246 0.07297 0.07350 0.07500 Eigenvalues --- 0.07737 0.07823 0.07997 0.08573 0.08753 Eigenvalues --- 0.09234 0.09420 0.09590 0.09967 0.10223 Eigenvalues --- 0.10334 0.10415 0.10691 0.10755 0.11045 Eigenvalues --- 0.11492 0.12087 0.12974 0.13990 0.14634 Eigenvalues --- 0.15675 0.15970 0.15992 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16004 0.16009 0.16024 0.16049 Eigenvalues --- 0.16060 0.16137 0.16297 0.16660 0.16905 Eigenvalues --- 0.18311 0.19466 0.19771 0.20474 0.21636 Eigenvalues --- 0.22317 0.23474 0.23479 0.23532 0.23593 Eigenvalues --- 0.24239 0.24819 0.24990 0.24995 0.24999 Eigenvalues --- 0.25006 0.25093 0.25185 0.25391 0.25787 Eigenvalues --- 0.26071 0.26273 0.26744 0.27404 0.27611 Eigenvalues --- 0.27878 0.28735 0.28906 0.29182 0.29663 Eigenvalues --- 0.29744 0.30512 0.30813 0.30983 0.31152 Eigenvalues --- 0.31239 0.31415 0.31428 0.31945 0.31977 Eigenvalues --- 0.32434 0.33320 0.33464 0.33685 0.33925 Eigenvalues --- 0.33948 0.33980 0.33992 0.34026 0.34048 Eigenvalues --- 0.34056 0.34076 0.34108 0.34116 0.34141 Eigenvalues --- 0.34149 0.34181 0.34210 0.34250 0.34289 Eigenvalues --- 0.34308 0.34315 0.34317 0.34344 0.34370 Eigenvalues --- 0.34411 0.34466 0.34501 0.34535 0.34626 Eigenvalues --- 0.34747 0.34780 0.34866 0.34879 0.34890 Eigenvalues --- 0.34903 0.34916 0.35484 0.37230 0.37243 Eigenvalues --- 0.37251 0.37375 0.39013 0.39335 0.40615 Eigenvalues --- 0.41544 0.41630 0.42040 0.42825 0.44147 Eigenvalues --- 0.44172 0.45164 0.45440 0.46521 0.46570 Eigenvalues --- 0.46855 0.47110 0.54310 0.57214 0.58907 Eigenvalues --- 0.87657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.50281264D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85359 -0.55866 -0.77921 0.46891 0.01537 Iteration 1 RMS(Cart)= 0.00692851 RMS(Int)= 0.00002610 Iteration 2 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58790 -0.00008 -0.00004 -0.00005 -0.00008 2.58782 R2 3.44022 0.00007 -0.00142 0.00070 -0.00073 3.43950 R3 2.81676 0.00007 0.00103 -0.00006 0.00097 2.81772 R4 2.83544 0.00004 -0.00018 0.00006 -0.00012 2.83531 R5 2.83755 0.00004 0.00155 0.00007 0.00161 2.83917 R6 4.08458 -0.00019 -0.00224 -0.00024 -0.00249 4.08209 R7 2.80212 -0.00003 0.00025 -0.00003 0.00022 2.80234 R8 2.80958 0.00003 -0.00075 0.00027 -0.00048 2.80910 R9 2.82095 -0.00014 0.00038 -0.00030 0.00008 2.82103 R10 4.29172 0.00009 0.00004 -0.00085 -0.00082 4.29091 R11 2.50083 0.00005 0.00005 0.00008 0.00014 2.50097 R12 3.44292 0.00005 0.00053 0.00019 0.00072 3.44364 R13 2.52444 -0.00004 -0.00056 -0.00005 -0.00060 2.52384 R14 3.44239 -0.00021 0.00047 -0.00029 0.00019 3.44257 R15 2.67281 -0.00001 0.00036 -0.00006 0.00030 2.67311 R16 2.66331 -0.00001 -0.00019 0.00005 -0.00014 2.66317 R17 2.62516 -0.00001 -0.00023 0.00003 -0.00020 2.62496 R18 2.84233 0.00001 -0.00001 0.00004 0.00004 2.84237 R19 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R20 2.64418 0.00002 0.00018 -0.00001 0.00018 2.64435 R21 2.62788 -0.00002 -0.00018 -0.00002 -0.00020 2.62768 R22 2.85225 0.00000 -0.00002 0.00000 -0.00002 2.85223 R23 2.05931 0.00000 0.00000 0.00001 0.00001 2.05932 R24 2.64104 0.00001 0.00019 -0.00001 0.00017 2.64121 R25 2.84919 0.00000 0.00015 0.00007 0.00022 2.84941 R26 2.07280 0.00000 -0.00001 0.00000 -0.00002 2.07278 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07187 -0.00001 0.00000 0.00000 0.00000 2.07187 R29 2.89468 0.00003 -0.00049 0.00023 -0.00028 2.89440 R30 2.89829 0.00000 -0.00027 -0.00006 -0.00033 2.89797 R31 2.06461 0.00000 -0.00005 0.00000 -0.00005 2.06456 R32 2.08410 -0.00001 0.00001 0.00000 0.00001 2.08411 R33 2.89580 0.00003 -0.00006 -0.00005 -0.00011 2.89569 R34 2.07369 0.00000 0.00001 0.00000 0.00001 2.07370 R35 2.07053 0.00000 0.00001 0.00000 0.00001 2.07054 R36 2.06920 0.00000 0.00000 0.00000 0.00000 2.06920 R37 2.06684 -0.00002 -0.00005 -0.00004 -0.00009 2.06675 R38 2.07640 0.00000 0.00000 0.00003 0.00002 2.07643 R39 2.06110 0.00001 0.00000 0.00002 0.00002 2.06112 R40 2.05371 -0.00004 -0.00020 0.00011 -0.00009 2.05362 R41 2.91474 0.00005 -0.00058 0.00016 -0.00041 2.91432 R42 4.04518 0.00010 0.00206 0.00058 0.00265 4.04783 R43 2.06500 0.00000 -0.00001 0.00001 0.00001 2.06501 R44 2.06675 -0.00002 0.00000 -0.00004 -0.00005 2.06670 R45 2.90548 -0.00002 -0.00046 -0.00022 -0.00067 2.90481 R46 2.06713 0.00000 0.00003 0.00004 0.00008 2.06721 R47 2.06698 0.00000 0.00003 0.00000 0.00003 2.06701 R48 2.05761 -0.00012 0.00020 -0.00024 -0.00004 2.05757 R49 2.06563 -0.00001 -0.00002 0.00000 -0.00002 2.06562 R50 2.90929 -0.00007 -0.00005 -0.00017 -0.00022 2.90907 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-0.97179 0.00001 0.00025 0.00034 0.00059 -0.97120 D260 -3.13884 -0.00001 0.00022 0.00013 0.00035 -3.13849 D261 -1.07845 0.00000 -0.00005 0.00034 0.00028 -1.07817 D262 1.05208 0.00000 0.00004 0.00026 0.00029 1.05238 D263 -0.10433 0.00000 0.00066 -0.00048 0.00018 -0.10415 D264 3.02823 -0.00001 0.00007 0.00025 0.00032 3.02855 D265 2.05132 0.00000 0.00060 -0.00025 0.00034 2.05166 D266 -1.09930 -0.00002 0.00001 0.00047 0.00048 -1.09882 D267 -2.18248 -0.00001 0.00037 -0.00020 0.00016 -2.18231 D268 0.95009 -0.00002 -0.00022 0.00053 0.00030 0.95039 D269 3.01271 -0.00002 -0.00301 -0.00333 -0.00635 3.00637 D270 0.27423 0.00001 0.00051 0.00042 0.00095 0.27518 D271 -0.25869 -0.00003 -0.00325 -0.00347 -0.00674 -0.26543 D272 -2.99718 0.00000 0.00027 0.00028 0.00055 -2.99662 D273 -1.64751 -0.00004 -0.00422 -0.00336 -0.00760 -1.65511 D274 1.89719 -0.00001 -0.00070 0.00040 -0.00031 1.89688 D275 1.25223 0.00003 -0.00300 -0.00361 -0.00664 1.24559 D276 -1.48625 0.00006 0.00052 0.00015 0.00066 -1.48560 D277 -2.40083 -0.00002 0.00481 0.00590 0.01069 -2.39013 D278 -0.15192 -0.00001 -0.00068 -0.00010 -0.00078 -0.15269 D279 0.75020 -0.00001 0.00542 0.00514 0.01055 0.76074 D280 2.99911 0.00000 -0.00007 -0.00086 -0.00093 2.99819 D281 3.12141 0.00002 0.00093 -0.00018 0.00075 3.12216 D282 -0.02952 0.00001 0.00032 0.00057 0.00089 -0.02863 D283 1.04270 0.00002 -0.00036 0.00058 0.00021 1.04292 D284 3.12691 0.00001 -0.00042 0.00053 0.00011 3.12702 D285 -1.07305 0.00003 -0.00036 0.00059 0.00024 -1.07281 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.047577 0.001800 NO RMS Displacement 0.006937 0.001200 NO Predicted change in Energy=-4.995184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 03:04:10 2015, MaxMem= 5426380800 cpu: 6.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.24D-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 8 0 -1.330873 -0.114639 1.586309 2 7 0 1.094425 0.953444 -1.334687 3 7 0 -1.702158 1.287594 -1.006012 4 8 0 1.353656 -0.528974 0.951878 5 8 0 -0.670627 -1.354928 -0.754948 6 6 0 2.429812 -1.062951 0.396641 7 6 0 3.344997 -1.753481 1.225224 8 6 0 4.496561 -2.297863 0.671099 9 1 0 5.187926 -2.829825 1.323715 10 6 0 4.799548 -2.183660 -0.690255 11 6 0 3.897533 -1.490300 -1.489714 12 1 0 4.109776 -1.369592 -2.551751 13 6 0 2.718766 -0.941257 -0.977331 14 6 0 3.035418 -1.881474 2.691564 15 1 0 2.937188 -0.896383 3.163865 16 1 0 3.819933 -2.438124 3.213914 17 6 0 0.299907 1.623017 -2.404134 18 6 0 -0.970929 2.268706 -1.843760 19 1 0 2.080731 -2.397549 2.847456 20 6 0 6.050325 -2.802656 -1.265133 21 1 0 5.924553 -3.879792 -1.432907 22 1 0 6.904940 -2.677917 -0.590897 23 1 0 6.311919 -2.349765 -2.227125 24 6 0 1.770378 -0.249567 -1.923755 25 1 0 0.971094 -0.932480 -2.225258 26 1 0 2.321228 0.056431 -2.823914 27 6 0 2.135128 1.947896 -0.904248 28 1 0 3.069639 1.411881 -0.733961 29 1 0 1.835887 2.383184 0.045468 30 6 0 2.259080 3.015442 -2.010296 31 1 0 3.274157 3.060494 -2.412422 32 1 0 2.027714 4.006167 -1.609039 33 6 0 1.249105 2.609261 -3.095573 34 1 0 1.755779 2.111587 -3.927597 35 1 0 0.709807 3.463656 -3.514613 36 1 0 -0.010329 0.846071 -3.106776 37 1 0 -1.600339 2.533276 -2.709875 38 6 0 -0.824836 3.515037 -0.964354 39 1 0 0.073701 3.464109 -0.351519 40 1 0 -0.761833 4.417645 -1.577664 41 6 0 -2.072412 3.498189 -0.062654 42 1 0 -1.817204 3.751402 0.969702 43 1 0 -2.812071 4.230140 -0.397492 44 6 0 -2.650757 2.074451 -0.174911 45 1 0 -3.626266 2.101379 -0.675837 46 1 0 -2.783756 1.568166 0.781380 47 6 0 -2.445899 0.340441 -1.888215 48 1 0 -3.272624 0.885773 -2.365580 49 1 0 -1.756326 0.030235 -2.677999 50 6 0 -2.937152 -0.894152 -1.198898 51 6 0 -4.282344 -1.246439 -1.116635 52 1 0 -5.036230 -0.574302 -1.525376 53 6 0 -4.669924 -2.449083 -0.529221 54 6 0 -3.664985 -3.287512 -0.029870 55 1 0 -3.951745 -4.230899 0.433903 56 6 0 -2.312814 -2.960420 -0.087816 57 6 0 -1.947483 -1.739775 -0.682544 58 6 0 -6.122771 -2.848027 -0.429974 59 1 0 -6.306248 -3.816579 -0.910094 60 1 0 -6.771627 -2.109447 -0.911663 61 1 0 -6.443073 -2.940655 0.614864 62 6 0 -1.242696 -3.843627 0.491842 63 1 0 -0.693389 -3.313066 1.278451 64 1 0 -0.505669 -4.127483 -0.267802 65 1 0 -1.670274 -4.756191 0.919177 66 6 0 -1.140182 0.556225 2.764815 67 6 0 -0.478948 -0.303669 3.851684 68 1 0 -1.128230 -1.161303 4.046999 69 1 0 0.484308 -0.671300 3.487126 70 1 0 -0.337812 0.253987 4.783365 71 13 0 -0.175421 0.115925 0.199028 72 1 0 -2.092087 0.954055 3.162121 73 6 0 -0.275699 1.764000 2.449624 74 8 0 0.185898 1.892113 1.320080 75 8 0 -0.061375 2.636569 3.400273 76 6 0 0.779785 3.758563 3.085785 77 1 0 0.347847 4.330265 2.261501 78 1 0 0.812912 4.356336 3.994234 79 1 0 1.778199 3.409095 2.814793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1246496 0.0920649 0.0797502 Leave Link 202 at Sat May 16 03:04:11 2015, MaxMem= 5426380800 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.3039673567 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0921708003 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.2117965564 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4536 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.57D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 344 GePol: Fraction of low-weight points (<1% of avg) = 7.58% GePol: Cavity surface area = 581.020 Ang**2 GePol: Cavity volume = 722.371 Ang**3 Leave Link 301 at Sat May 16 03:04:11 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 688 689 689 690 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 03:04:13 2015, MaxMem= 5426380800 cpu: 21.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 03:04:13 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) 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= -1818.00523728409 Leave Link 401 at Sat May 16 03:04:26 2015, MaxMem= 5426380800 cpu: 154.7 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84636981412 DIIS: error= 4.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84636981412 IErMin= 1 ErrMin= 4.05D-04 ErrMax= 4.05D-04 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=4.41D-03 OVMax= 1.77D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.01D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84659951892 Delta-E= -0.000229704805 Rises=F Damp=F DIIS: error= 8.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84659951892 IErMin= 2 ErrMin= 8.16D-05 ErrMax= 8.16D-05 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.33D-04 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= 0.305 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=6.54D-04 DE=-2.30D-04 OVMax= 5.61D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.49D-06 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661355245 Delta-E= -0.000014033531 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84661355245 IErMin= 3 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 4.64D-07 BMatP= 5.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.239D+00 0.812D+00 Coeff: -0.507D-01 0.239D+00 0.812D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.22D-04 DE=-1.40D-05 OVMax= 1.54D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 1.18D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661396008 Delta-E= -0.000000407628 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84661396008 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 4.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.110D+00 0.440D+00 0.658D+00 Coeff: 0.108D-01-0.110D+00 0.440D+00 0.658D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=6.73D-05 DE=-4.08D-07 OVMax= 7.24D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 1.00D+00 1.18D+00 1.22D+00 8.74D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661417969 Delta-E= -0.000000219611 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84661417969 IErMin= 5 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 2.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-02-0.429D-01 0.714D-01 0.175D+00 0.791D+00 Coeff: 0.563D-02-0.429D-01 0.714D-01 0.175D+00 0.791D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=4.20D-05 DE=-2.20D-07 OVMax= 1.56D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.18D+00 1.25D+00 9.09D-01 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661418718 Delta-E= -0.000000007493 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84661418718 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 5.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-03-0.359D-02-0.292D-01-0.155D-01 0.335D+00 0.712D+00 Coeff: 0.942D-03-0.359D-02-0.292D-01-0.155D-01 0.335D+00 0.712D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=7.85D-06 DE=-7.49D-09 OVMax= 7.95D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.95D-08 CP: 1.00D+00 1.18D+00 1.25D+00 9.33D-01 1.15D+00 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661418875 Delta-E= -0.000000001565 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84661418875 IErMin= 7 ErrMin= 5.57D-07 ErrMax= 5.57D-07 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-03 0.439D-02-0.230D-01-0.312D-01 0.419D-01 0.318D+00 Coeff-Com: 0.690D+00 Coeff: -0.358D-03 0.439D-02-0.230D-01-0.312D-01 0.419D-01 0.318D+00 Coeff: 0.690D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=3.35D-06 DE=-1.57D-09 OVMax= 3.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.18D+00 1.25D+00 9.40D-01 1.20D+00 CP: 1.12D+00 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661418894 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84661418894 IErMin= 8 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-03 0.226D-02-0.537D-02-0.105D-01-0.281D-01 0.359D-01 Coeff-Com: 0.276D+00 0.730D+00 Coeff: -0.266D-03 0.226D-02-0.537D-02-0.105D-01-0.281D-01 0.359D-01 Coeff: 0.276D+00 0.730D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=1.20D-06 DE=-1.91D-10 OVMax= 1.65D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.32D-09 CP: 1.00D+00 1.18D+00 1.25D+00 9.41D-01 1.21D+00 CP: 1.15D+00 1.17D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661418907 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 5.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84661418907 IErMin= 9 ErrMin= 5.89D-08 ErrMax= 5.89D-08 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-04-0.313D-04 0.233D-02 0.206D-02-0.168D-01-0.442D-01 Coeff-Com: -0.353D-01 0.241D+00 0.851D+00 Coeff: -0.245D-04-0.313D-04 0.233D-02 0.206D-02-0.168D-01-0.442D-01 Coeff: -0.353D-01 0.241D+00 0.851D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=8.85D-07 DE=-1.29D-10 OVMax= 1.27D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.62D-09 CP: 1.00D+00 1.18D+00 1.25D+00 9.41D-01 1.21D+00 CP: 1.17D+00 1.24D+00 1.41D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661418904 Delta-E= 0.000000000032 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1895.84661418907 IErMin=10 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 7.02D-13 BMatP= 3.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.273D-04-0.337D-03 0.178D-02 0.235D-02-0.347D-02-0.238D-01 Coeff-Com: -0.541D-01 0.174D-03 0.367D+00 0.710D+00 Coeff: 0.273D-04-0.337D-03 0.178D-02 0.235D-02-0.347D-02-0.238D-01 Coeff: -0.541D-01 0.174D-03 0.367D+00 0.710D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.35D-09 MaxDP=4.89D-07 DE= 3.18D-11 OVMax= 4.37D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84661419 A.U. after 10 cycles Convg = 0.4349D-08 -V/T = 2.0049 KE= 1.886556993399D+03 PE=-1.477116650395D+04 EE= 5.820551099803D+03 Leave Link 502 at Sat May 16 03:14:36 2015, MaxMem= 5426380800 cpu: 7271.6 (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 = 222 Leave Link 701 at Sat May 16 03:15:07 2015, MaxMem= 5426380800 cpu: 368.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 03:15:07 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 Sat May 16 03:21:21 2015, MaxMem= 5426380800 cpu: 4482.5 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.83129511D-01 4.42174337D+00-7.28849155D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003684 -0.000028766 0.000379769 2 7 -0.000066306 0.000306886 0.000057952 3 7 0.000113453 -0.000110610 -0.000405062 4 8 0.000029796 0.000132922 0.000170240 5 8 0.000129010 0.000228171 0.000137693 6 6 0.000058267 -0.000102502 -0.000029524 7 6 -0.000107666 0.000028266 0.000005419 8 6 0.000025667 -0.000010233 -0.000041996 9 1 0.000004249 0.000000297 -0.000002315 10 6 0.000012155 -0.000016015 0.000032061 11 6 -0.000030589 0.000021202 0.000001105 12 1 -0.000003465 0.000001742 -0.000001189 13 6 0.000015530 0.000014698 -0.000064435 14 6 -0.000006104 0.000000005 -0.000001717 15 1 0.000004718 -0.000011491 0.000001588 16 1 -0.000001125 -0.000008760 -0.000005461 17 6 0.000152846 -0.000089170 0.000012777 18 6 -0.000151099 0.000004545 0.000073442 19 1 -0.000002663 0.000001998 -0.000003961 20 6 0.000002176 -0.000006152 0.000006896 21 1 -0.000003856 0.000003004 -0.000008659 22 1 -0.000005337 -0.000000057 -0.000002014 23 1 0.000001473 0.000001068 -0.000003492 24 6 0.000044166 -0.000133060 -0.000016510 25 1 -0.000013076 0.000034477 0.000008277 26 1 -0.000002994 0.000009243 0.000009493 27 6 -0.000400979 -0.000376620 0.000027629 28 1 0.000043389 0.000033922 0.000025187 29 1 0.000298625 0.000121743 0.000070557 30 6 0.000066766 0.000115462 -0.000012378 31 1 0.000009232 -0.000010868 0.000015027 32 1 0.000002759 -0.000008760 -0.000016529 33 6 0.000000803 0.000032199 -0.000021719 34 1 0.000012590 -0.000009101 0.000017888 35 1 -0.000004960 -0.000009887 0.000001447 36 1 -0.000027550 -0.000008734 -0.000001669 37 1 0.000003311 0.000022080 0.000017201 38 6 0.000031999 0.000016163 0.000086957 39 1 -0.000121877 0.000034524 -0.000067001 40 1 0.000013673 0.000000857 0.000018308 41 6 0.000054652 -0.000052655 -0.000048015 42 1 -0.000022660 0.000013631 -0.000000117 43 1 -0.000001254 0.000014049 -0.000016966 44 6 -0.000044021 0.000099796 0.000249970 45 1 0.000002946 -0.000021870 0.000003575 46 1 -0.000021732 -0.000000311 -0.000052377 47 6 0.000128012 0.000173021 0.000150819 48 1 -0.000028915 -0.000004848 -0.000009821 49 1 -0.000001635 0.000007584 -0.000030943 50 6 -0.000000359 -0.000064515 -0.000010012 51 6 0.000015149 0.000018573 -0.000051189 52 1 -0.000000434 0.000005221 0.000003991 53 6 -0.000004844 0.000008416 0.000021678 54 6 -0.000021602 0.000017800 0.000019335 55 1 -0.000000256 0.000005253 -0.000000932 56 6 0.000011943 0.000046056 -0.000000934 57 6 -0.000141833 -0.000124425 0.000045599 58 6 0.000014250 -0.000008420 -0.000020560 59 1 -0.000012165 0.000019434 -0.000027626 60 1 -0.000010269 0.000012289 0.000021290 61 1 0.000016994 -0.000017253 -0.000012417 62 6 -0.000000919 0.000012034 -0.000005527 63 1 -0.000001707 -0.000001563 -0.000002251 64 1 -0.000002046 0.000004125 -0.000013348 65 1 0.000002870 -0.000001503 -0.000005328 66 6 -0.000165598 -0.000033723 0.000012570 67 6 0.000018513 -0.000007368 -0.000044135 68 1 0.000000331 -0.000013879 0.000007276 69 1 0.000018029 -0.000020865 0.000002472 70 1 -0.000007775 0.000014025 0.000003233 71 13 0.000047320 -0.000349575 -0.000792687 72 1 0.000032352 -0.000042084 -0.000018648 73 6 0.000255190 0.000041662 -0.000484819 74 8 -0.000210106 -0.000039921 0.000410175 75 8 -0.000078053 0.000079857 0.000233517 76 6 0.000037265 -0.000026157 -0.000003037 77 1 -0.000006920 0.000012795 0.000006041 78 1 0.000005658 0.000000268 -0.000003089 79 1 -0.000007059 0.000000357 -0.000008043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792687 RMS 0.000107602 Leave Link 716 at Sat May 16 03:21:21 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000274789 RMS 0.000035002 Search for a local minimum. Step number 20 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35002D-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 DE= -3.06D-06 DEPred=-5.00D-06 R= 6.13D-01 SS= 1.41D+00 RLast= 9.16D-02 DXNew= 3.5718D+00 2.7490D-01 Trust test= 6.13D-01 RLast= 9.16D-02 DXMaxT set to 2.12D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00263 0.00373 0.00402 0.00588 Eigenvalues --- 0.00636 0.00671 0.00711 0.00742 0.00920 Eigenvalues --- 0.00995 0.01023 0.01225 0.01238 0.01416 Eigenvalues --- 0.01465 0.01510 0.01527 0.01551 0.01579 Eigenvalues --- 0.01599 0.01793 0.01859 0.01921 0.02067 Eigenvalues --- 0.02078 0.02103 0.02134 0.02142 0.02161 Eigenvalues --- 0.02168 0.02171 0.02180 0.02202 0.02235 Eigenvalues --- 0.02262 0.02295 0.02332 0.02610 0.02657 Eigenvalues --- 0.03113 0.03371 0.03722 0.03931 0.04064 Eigenvalues --- 0.04115 0.04212 0.04332 0.04480 0.04615 Eigenvalues --- 0.04784 0.04838 0.04969 0.05105 0.05175 Eigenvalues --- 0.05250 0.05279 0.05332 0.05547 0.05558 Eigenvalues --- 0.05613 0.05671 0.05731 0.05819 0.05873 Eigenvalues --- 0.05947 0.06004 0.06075 0.06231 0.06682 Eigenvalues --- 0.07026 0.07077 0.07079 0.07091 0.07100 Eigenvalues --- 0.07118 0.07123 0.07129 0.07135 0.07188 Eigenvalues --- 0.07215 0.07245 0.07295 0.07302 0.07504 Eigenvalues --- 0.07680 0.07771 0.08002 0.08516 0.08807 Eigenvalues --- 0.09153 0.09376 0.09647 0.09692 0.10011 Eigenvalues --- 0.10343 0.10362 0.10698 0.10745 0.11041 Eigenvalues --- 0.11543 0.12060 0.12922 0.13997 0.14717 Eigenvalues --- 0.15676 0.15969 0.15989 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16005 0.16012 0.16023 0.16045 Eigenvalues --- 0.16050 0.16142 0.16307 0.16622 0.16906 Eigenvalues --- 0.18384 0.19392 0.19803 0.20685 0.21649 Eigenvalues --- 0.22720 0.23471 0.23478 0.23535 0.23596 Eigenvalues --- 0.24240 0.24817 0.24991 0.24994 0.24997 Eigenvalues --- 0.25007 0.25116 0.25189 0.25313 0.25719 Eigenvalues --- 0.25990 0.26223 0.26800 0.27419 0.27573 Eigenvalues --- 0.27896 0.28689 0.28941 0.29192 0.29702 Eigenvalues --- 0.29874 0.30387 0.30776 0.31028 0.31157 Eigenvalues --- 0.31234 0.31415 0.31428 0.31946 0.31980 Eigenvalues --- 0.32558 0.33049 0.33416 0.33678 0.33925 Eigenvalues --- 0.33957 0.33980 0.33992 0.34021 0.34050 Eigenvalues --- 0.34061 0.34077 0.34112 0.34116 0.34143 Eigenvalues --- 0.34153 0.34181 0.34232 0.34250 0.34289 Eigenvalues --- 0.34308 0.34317 0.34317 0.34346 0.34396 Eigenvalues --- 0.34427 0.34466 0.34512 0.34535 0.34620 Eigenvalues --- 0.34781 0.34794 0.34866 0.34889 0.34903 Eigenvalues --- 0.34916 0.34944 0.36631 0.37231 0.37245 Eigenvalues --- 0.37289 0.37863 0.38951 0.39352 0.40276 Eigenvalues --- 0.41592 0.41653 0.42075 0.42898 0.44150 Eigenvalues --- 0.44363 0.45283 0.45721 0.46548 0.46657 Eigenvalues --- 0.46855 0.47346 0.54935 0.57599 0.59143 Eigenvalues --- 0.86465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.52876632D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.72852 -2.25333 0.19420 0.66500 -0.33439 Iteration 1 RMS(Cart)= 0.01165803 RMS(Int)= 0.00007790 Iteration 2 RMS(Cart)= 0.00009749 RMS(Int)= 0.00002219 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58782 -0.00008 -0.00015 0.00005 -0.00011 2.58771 R2 3.43950 0.00024 -0.00009 0.00054 0.00043 3.43992 R3 2.81772 -0.00004 0.00095 -0.00020 0.00070 2.81842 R4 2.83531 0.00008 -0.00004 0.00016 0.00011 2.83542 R5 2.83917 -0.00008 0.00163 -0.00003 0.00148 2.84065 R6 4.08209 -0.00009 -0.00317 -0.00018 -0.00342 4.07867 R7 2.80234 -0.00008 0.00017 -0.00023 -0.00004 2.80230 R8 2.80910 0.00017 -0.00025 0.00052 0.00026 2.80936 R9 2.82103 -0.00017 -0.00020 -0.00018 -0.00039 2.82064 R10 4.29091 0.00009 -0.00123 0.00006 -0.00116 4.28974 R11 2.50097 0.00004 0.00022 0.00007 0.00029 2.50126 R12 3.44364 0.00001 0.00093 -0.00002 0.00090 3.44454 R13 2.52384 0.00009 -0.00064 0.00014 -0.00049 2.52334 R14 3.44257 -0.00023 -0.00022 -0.00029 -0.00051 3.44207 R15 2.67311 -0.00007 0.00027 -0.00007 0.00020 2.67331 R16 2.66317 0.00003 -0.00009 0.00001 -0.00009 2.66308 R17 2.62496 0.00003 -0.00018 0.00005 -0.00014 2.62482 R18 2.84237 0.00000 0.00007 -0.00007 0.00000 2.84237 R19 2.05874 0.00000 0.00000 0.00001 0.00001 2.05875 R20 2.64435 -0.00002 0.00018 -0.00006 0.00012 2.64447 R21 2.62768 0.00003 -0.00023 0.00006 -0.00017 2.62751 R22 2.85223 0.00000 -0.00003 0.00000 -0.00003 2.85219 R23 2.05932 0.00000 0.00001 0.00000 0.00001 2.05933 R24 2.64121 -0.00003 0.00017 -0.00003 0.00013 2.64134 R25 2.84941 -0.00002 0.00027 -0.00006 0.00021 2.84962 R26 2.07278 0.00000 -0.00002 -0.00002 -0.00004 2.07274 R27 2.06851 0.00000 0.00000 0.00000 0.00001 2.06852 R28 2.07187 0.00000 -0.00001 0.00002 0.00001 2.07188 R29 2.89440 0.00008 -0.00014 0.00013 -0.00001 2.89440 R30 2.89797 0.00000 -0.00033 -0.00018 -0.00048 2.89749 R31 2.06456 0.00002 -0.00003 0.00007 0.00004 2.06460 R32 2.08411 0.00000 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0.00089 -3.10086 D259 -0.97120 0.00000 0.00088 -0.00003 0.00085 -0.97035 D260 -3.13849 0.00000 0.00052 0.00021 0.00073 -3.13776 D261 -1.07817 0.00001 0.00062 0.00018 0.00079 -1.07737 D262 1.05238 0.00001 0.00056 0.00020 0.00076 1.05313 D263 -0.10415 -0.00001 -0.00035 0.00011 -0.00023 -0.10439 D264 3.02855 -0.00002 0.00032 -0.00107 -0.00076 3.02780 D265 2.05166 -0.00001 -0.00002 -0.00019 -0.00020 2.05146 D266 -1.09882 -0.00001 0.00065 -0.00137 -0.00073 -1.09954 D267 -2.18231 -0.00001 -0.00019 -0.00018 -0.00036 -2.18268 D268 0.95039 -0.00001 0.00048 -0.00136 -0.00089 0.94951 D269 3.00637 -0.00002 -0.00858 -0.00252 -0.01109 2.99527 D270 0.27518 -0.00001 0.00122 0.00000 0.00124 0.27641 D271 -0.26543 -0.00003 -0.00904 -0.00248 -0.01150 -0.27694 D272 -2.99662 -0.00001 0.00076 0.00004 0.00082 -2.99580 D273 -1.65511 0.00000 -0.00986 -0.00224 -0.01206 -1.66718 D274 1.89688 0.00001 -0.00005 0.00029 0.00026 1.89715 D275 1.24559 0.00002 -0.00894 -0.00264 -0.01157 1.23402 D276 -1.48560 0.00003 0.00087 -0.00012 0.00076 -1.48484 D277 -2.39013 0.00001 0.01445 0.00443 0.01885 -2.37129 D278 -0.15269 0.00000 -0.00073 -0.00009 -0.00082 -0.15351 D279 0.76074 0.00002 0.01376 0.00566 0.01940 0.78014 D280 2.99819 0.00000 -0.00142 0.00115 -0.00027 2.99791 D281 3.12216 0.00001 0.00064 0.00058 0.00122 3.12338 D282 -0.02863 0.00000 0.00132 -0.00064 0.00068 -0.02795 D283 1.04292 0.00002 0.00106 0.00018 0.00124 1.04416 D284 3.12702 0.00001 0.00090 0.00018 0.00108 3.12810 D285 -1.07281 0.00002 0.00110 0.00018 0.00128 -1.07153 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.076333 0.001800 NO RMS Displacement 0.011681 0.001200 NO Predicted change in Energy=-5.062288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 03:21:21 2015, MaxMem= 5426380800 cpu: 6.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.73D-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 8 0 -1.328967 -0.107991 1.587058 2 7 0 1.092209 0.958275 -1.335871 3 7 0 -1.705991 1.279162 -1.011215 4 8 0 1.358723 -0.511815 0.956361 5 8 0 -0.659153 -1.356454 -0.747219 6 6 0 2.430641 -1.053206 0.399739 7 6 0 3.343946 -1.746993 1.227855 8 6 0 4.491685 -2.298138 0.672660 9 1 0 5.181672 -2.832349 1.324901 10 6 0 4.792625 -2.188057 -0.689552 11 6 0 3.892267 -1.492314 -1.488655 12 1 0 4.102724 -1.375254 -2.551461 13 6 0 2.717067 -0.936538 -0.975147 14 6 0 3.036189 -1.871185 2.694904 15 1 0 2.943706 -0.885025 3.166084 16 1 0 3.818678 -2.431159 3.216745 17 6 0 0.296139 1.623748 -2.407236 18 6 0 -0.979465 2.262777 -1.850079 19 1 0 2.079190 -2.382318 2.852937 20 6 0 6.039412 -2.813997 -1.265537 21 1 0 5.909111 -3.891251 -1.429049 22 1 0 6.896441 -2.690043 -0.594223 23 1 0 6.300024 -2.365642 -2.229921 24 6 0 1.769534 -0.245091 -1.922780 25 1 0 0.971250 -0.928886 -2.224657 26 1 0 2.321373 0.060758 -2.822401 27 6 0 2.133358 1.954414 -0.907685 28 1 0 3.072114 1.420734 -0.753900 29 1 0 1.844632 2.380080 0.049615 30 6 0 2.241077 3.031651 -2.005895 31 1 0 3.256642 3.098855 -2.403690 32 1 0 1.989340 4.015292 -1.599665 33 6 0 1.242523 2.613707 -3.096656 34 1 0 1.758935 2.115231 -3.922275 35 1 0 0.700418 3.462294 -3.523826 36 1 0 -0.008567 0.844974 -3.110307 37 1 0 -1.609208 2.521787 -2.717626 38 6 0 -0.842667 3.511425 -0.972622 39 1 0 0.052502 3.464929 -0.354774 40 1 0 -0.780406 4.413227 -1.587162 41 6 0 -2.094224 3.490708 -0.076941 42 1 0 -1.846425 3.752419 0.955156 43 1 0 -2.837682 4.214944 -0.420249 44 6 0 -2.661059 2.061840 -0.183332 45 1 0 -3.636659 2.078691 -0.684466 46 1 0 -2.790131 1.558377 0.774877 47 6 0 -2.441960 0.324412 -1.891397 48 1 0 -3.271134 0.862770 -2.372446 49 1 0 -1.748838 0.015490 -2.678656 50 6 0 -2.927220 -0.910316 -1.197767 51 6 0 -4.270644 -1.269750 -1.116130 52 1 0 -5.027476 -0.603298 -1.528720 53 6 0 -4.652582 -2.471717 -0.523828 54 6 0 -3.643794 -3.302364 -0.019043 55 1 0 -3.926099 -4.245027 0.448916 56 6 0 -2.293420 -2.968166 -0.076447 57 6 0 -1.933750 -1.748019 -0.675848 58 6 0 -6.103124 -2.879271 -0.426306 59 1 0 -6.286074 -3.835692 -0.930549 60 1 0 -6.758223 -2.130943 -0.883884 61 1 0 -6.415827 -3.001057 0.617744 62 6 0 -1.219273 -3.842574 0.509043 63 1 0 -0.674356 -3.305623 1.294386 64 1 0 -0.479221 -4.125365 -0.248061 65 1 0 -1.642342 -4.755797 0.939461 66 6 0 -1.140250 0.566459 2.763765 67 6 0 -0.474787 -0.287763 3.852531 68 1 0 -1.120006 -1.147923 4.050274 69 1 0 0.490054 -0.651879 3.488633 70 1 0 -0.336013 0.272968 4.782714 71 13 0 -0.173516 0.122000 0.199385 72 1 0 -2.093438 0.961638 3.160716 73 6 0 -0.280305 1.776841 2.444976 74 8 0 0.180124 1.903171 1.314909 75 8 0 -0.069319 2.653238 3.392951 76 6 0 0.766354 3.778051 3.073857 77 1 0 0.330114 4.345613 2.248991 78 1 0 0.798650 4.378427 3.980596 79 1 0 1.765721 3.432348 2.801665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243277 0.0923464 0.0798034 Leave Link 202 at Sat May 16 03:21:22 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.9666562367 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0921934249 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.8744628118 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4532 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.32D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 351 GePol: Fraction of low-weight points (<1% of avg) = 7.74% GePol: Cavity surface area = 580.903 Ang**2 GePol: Cavity volume = 722.317 Ang**3 Leave Link 301 at Sat May 16 03:21:22 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 689 689 689 NAtAll= 79 79. Leave Link 302 at Sat May 16 03:21:24 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 03:21:24 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00526634213 Leave Link 401 at Sat May 16 03:21:37 2015, MaxMem= 5426380800 cpu: 154.6 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84585283146 DIIS: error= 7.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84585283146 IErMin= 1 ErrMin= 7.23D-04 ErrMax= 7.23D-04 EMaxC= 1.00D-01 BMatC= 4.07D-04 BMatP= 4.07D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.17D-05 MaxDP=8.24D-03 OVMax= 3.09D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 5.06D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84656701206 Delta-E= -0.000714180597 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84656701206 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 4.07D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.198D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.197D+00 0.120D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=9.88D-04 DE=-7.14D-04 OVMax= 9.77D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 9.44D-06 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661151683 Delta-E= -0.000044504774 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84661151683 IErMin= 3 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.179D+00 0.862D+00 Coeff: -0.417D-01 0.179D+00 0.862D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=1.81D-04 DE=-4.45D-05 OVMax= 2.11D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.50D-06 CP: 1.00D+00 1.18D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661259679 Delta-E= -0.000001079959 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84661259679 IErMin= 3 ErrMin= 2.05D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01-0.112D+00 0.487D+00 0.614D+00 Coeff: 0.115D-01-0.112D+00 0.487D+00 0.614D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.04D-04 DE=-1.08D-06 OVMax= 1.13D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 9.63D-07 CP: 1.00D+00 1.18D+00 1.23D+00 8.47D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661327007 Delta-E= -0.000000673282 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84661327007 IErMin= 5 ErrMin= 4.72D-06 ErrMax= 4.72D-06 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 8.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-02-0.489D-01 0.986D-01 0.201D+00 0.743D+00 Coeff: 0.646D-02-0.489D-01 0.986D-01 0.201D+00 0.743D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=5.38D-05 DE=-6.73D-07 OVMax= 2.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 1.18D+00 1.26D+00 8.84D-01 9.81D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661329909 Delta-E= -0.000000029024 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84661329909 IErMin= 6 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.439D-02-0.322D-01-0.727D-02 0.325D+00 0.718D+00 Coeff: 0.109D-02-0.439D-02-0.322D-01-0.727D-02 0.325D+00 0.718D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.58D-07 MaxDP=1.15D-05 DE=-2.90D-08 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.18D+00 1.26D+00 9.15D-01 1.09D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661330551 Delta-E= -0.000000006420 Rises=F Damp=F DIIS: error= 8.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84661330551 IErMin= 7 ErrMin= 8.68D-07 ErrMax= 8.68D-07 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 5.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-03 0.492D-02-0.270D-01-0.308D-01 0.367D-01 0.300D+00 Coeff-Com: 0.717D+00 Coeff: -0.429D-03 0.492D-02-0.270D-01-0.308D-01 0.367D-01 0.300D+00 Coeff: 0.717D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=6.02D-06 DE=-6.42D-09 OVMax= 6.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.27D-08 CP: 1.00D+00 1.18D+00 1.26D+00 9.21D-01 1.14D+00 CP: 1.15D+00 1.04D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661330622 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84661330622 IErMin= 8 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 6.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-03 0.247D-02-0.612D-02-0.108D-01-0.286D-01 0.218D-01 Coeff-Com: 0.271D+00 0.750D+00 Coeff: -0.303D-03 0.247D-02-0.612D-02-0.108D-01-0.286D-01 0.218D-01 Coeff: 0.271D+00 0.750D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.68D-08 MaxDP=1.83D-06 DE=-7.02D-10 OVMax= 2.78D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.18D+00 1.26D+00 9.23D-01 1.14D+00 CP: 1.18D+00 1.14D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661330643 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1895.84661330643 IErMin= 9 ErrMin= 8.74D-08 ErrMax= 8.74D-08 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 8.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04-0.114D-03 0.285D-02 0.215D-02-0.149D-01-0.453D-01 Coeff-Com: -0.465D-01 0.221D+00 0.881D+00 Coeff: -0.159D-04-0.114D-03 0.285D-02 0.215D-02-0.149D-01-0.453D-01 Coeff: -0.465D-01 0.221D+00 0.881D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.12D-06 DE=-2.14D-10 OVMax= 1.40D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.92D-09 CP: 1.00D+00 1.18D+00 1.26D+00 9.23D-01 1.15D+00 CP: 1.19D+00 1.19D+00 1.35D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661330650 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1895.84661330650 IErMin=10 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.272D-04-0.319D-03 0.179D-02 0.201D-02-0.265D-02-0.196D-01 Coeff-Com: -0.478D-01 0.232D-02 0.343D+00 0.721D+00 Coeff: 0.272D-04-0.319D-03 0.179D-02 0.201D-02-0.265D-02-0.196D-01 Coeff: -0.478D-01 0.232D-02 0.343D+00 0.721D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.87D-09 MaxDP=5.69D-07 DE=-7.46D-11 OVMax= 4.01D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84661331 A.U. after 10 cycles Convg = 0.5869D-08 -V/T = 2.0049 KE= 1.886557503532D+03 PE=-1.477250094034D+04 EE= 5.821222360691D+03 Leave Link 502 at Sat May 16 03:31:59 2015, MaxMem= 5426380800 cpu: 7415.7 (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 = 221 Leave Link 701 at Sat May 16 03:32:30 2015, MaxMem= 5426380800 cpu: 368.5 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 03:32:30 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 Sat May 16 03:38:43 2015, MaxMem= 5426380800 cpu: 4480.5 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.62528122D-01 4.42001331D+00-7.49992379D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008559 -0.000102198 0.000371679 2 7 0.000020945 0.000398304 -0.000003649 3 7 0.000214084 -0.000101271 -0.000281813 4 8 0.000002052 0.000075663 0.000040691 5 8 0.000174111 0.000236950 0.000074092 6 6 0.000087933 -0.000104704 0.000047937 7 6 -0.000138027 0.000082714 0.000004734 8 6 0.000064188 -0.000005873 -0.000079623 9 1 -0.000003987 -0.000000265 0.000001524 10 6 0.000020569 -0.000043629 0.000081198 11 6 -0.000071579 0.000039254 -0.000001836 12 1 0.000002638 0.000001769 -0.000001072 13 6 0.000022573 0.000038193 -0.000084837 14 6 0.000000340 -0.000011662 -0.000004193 15 1 -0.000001393 -0.000008340 0.000000757 16 1 -0.000000327 -0.000004970 -0.000004067 17 6 0.000234343 -0.000143913 0.000030257 18 6 -0.000159455 0.000077481 0.000117918 19 1 -0.000004189 0.000002105 0.000002740 20 6 0.000003960 -0.000006148 -0.000011290 21 1 -0.000003414 0.000005181 -0.000006737 22 1 -0.000005777 -0.000000775 -0.000000320 23 1 0.000001625 0.000003745 0.000000611 24 6 0.000083959 -0.000148020 -0.000015936 25 1 -0.000020035 0.000039499 0.000001989 26 1 -0.000002021 0.000004213 0.000011147 27 6 -0.000380089 -0.000402872 -0.000112514 28 1 0.000035379 0.000018690 0.000028069 29 1 0.000079888 0.000141072 0.000114628 30 6 0.000087799 0.000135229 -0.000027747 31 1 0.000007178 -0.000013775 -0.000003094 32 1 -0.000016044 -0.000012611 -0.000005349 33 6 -0.000011449 0.000045412 -0.000011041 34 1 0.000014691 0.000006282 0.000013032 35 1 -0.000004938 -0.000008782 -0.000003979 36 1 -0.000031717 0.000016880 0.000009353 37 1 0.000010956 0.000041075 0.000008833 38 6 -0.000017265 -0.000014338 0.000049523 39 1 0.000073890 -0.000027837 -0.000082703 40 1 0.000029786 0.000015624 0.000012059 41 6 -0.000022233 -0.000065890 -0.000028367 42 1 0.000019471 -0.000012764 -0.000001390 43 1 0.000006088 0.000003129 -0.000007353 44 6 -0.000106087 0.000158057 0.000181850 45 1 0.000006591 -0.000024025 -0.000000127 46 1 -0.000004116 -0.000018516 -0.000025713 47 6 0.000110084 0.000093124 0.000118780 48 1 -0.000025377 0.000003666 -0.000010305 49 1 -0.000033907 -0.000004077 -0.000007835 50 6 -0.000007470 -0.000052580 -0.000064901 51 6 0.000031149 0.000068338 -0.000034823 52 1 -0.000009283 -0.000009099 0.000001348 53 6 0.000030469 -0.000035223 0.000041372 54 6 -0.000055268 0.000037067 0.000007410 55 1 -0.000001449 0.000004374 0.000001044 56 6 0.000065734 0.000073873 0.000021302 57 6 -0.000303610 -0.000170407 0.000026724 58 6 0.000006326 -0.000020772 -0.000019847 59 1 -0.000012036 0.000024617 -0.000028691 60 1 -0.000011460 0.000007102 0.000010906 61 1 0.000019290 -0.000004480 -0.000007639 62 6 0.000015042 -0.000003618 0.000001918 63 1 -0.000011848 0.000009746 -0.000008349 64 1 -0.000006554 0.000002378 -0.000013491 65 1 0.000001282 -0.000000384 -0.000007126 66 6 -0.000088632 0.000030874 0.000065904 67 6 0.000004319 -0.000017901 -0.000044175 68 1 0.000002748 -0.000011823 0.000008610 69 1 0.000014429 -0.000013875 0.000004903 70 1 -0.000000408 0.000008439 0.000013077 71 13 0.000026877 -0.000394223 -0.000505637 72 1 0.000045049 -0.000038174 -0.000038302 73 6 -0.000030858 -0.000067908 -0.000367612 74 8 -0.000079674 0.000118722 0.000267875 75 8 -0.000031081 0.000055500 0.000139715 76 6 0.000011897 -0.000015048 0.000011565 77 1 -0.000009790 0.000015599 0.000000933 78 1 0.000010398 0.000003144 0.000014453 79 1 0.000014161 -0.000000315 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505637 RMS 0.000095343 Leave Link 716 at Sat May 16 03:38:44 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000260796 RMS 0.000034975 Search for a local minimum. Step number 21 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34975D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= 8.83D-07 DEPred=-5.06D-06 R=-1.74D-01 Trust test=-1.74D-01 RLast= 1.56D-01 DXMaxT set to 1.06D+00 ITU= -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00039 0.00255 0.00367 0.00402 0.00572 Eigenvalues --- 0.00637 0.00669 0.00712 0.00756 0.00930 Eigenvalues --- 0.01000 0.01013 0.01237 0.01241 0.01413 Eigenvalues --- 0.01465 0.01511 0.01527 0.01557 0.01579 Eigenvalues --- 0.01604 0.01795 0.01847 0.01925 0.02071 Eigenvalues --- 0.02084 0.02104 0.02134 0.02142 0.02161 Eigenvalues --- 0.02168 0.02172 0.02180 0.02209 0.02232 Eigenvalues --- 0.02267 0.02297 0.02342 0.02591 0.02653 Eigenvalues --- 0.03099 0.03352 0.03731 0.03929 0.04054 Eigenvalues --- 0.04120 0.04276 0.04359 0.04477 0.04591 Eigenvalues --- 0.04787 0.04878 0.04967 0.05142 0.05176 Eigenvalues --- 0.05252 0.05291 0.05412 0.05557 0.05560 Eigenvalues --- 0.05605 0.05641 0.05729 0.05815 0.05837 Eigenvalues --- 0.05973 0.06014 0.06091 0.06253 0.06673 Eigenvalues --- 0.06940 0.07074 0.07079 0.07093 0.07099 Eigenvalues --- 0.07108 0.07121 0.07126 0.07145 0.07190 Eigenvalues --- 0.07212 0.07244 0.07294 0.07320 0.07489 Eigenvalues --- 0.07649 0.07786 0.08039 0.08467 0.08807 Eigenvalues --- 0.08970 0.09333 0.09516 0.09669 0.10074 Eigenvalues --- 0.10342 0.10369 0.10710 0.10746 0.11114 Eigenvalues --- 0.11547 0.12039 0.12880 0.14111 0.14694 Eigenvalues --- 0.15574 0.15976 0.15987 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16006 0.16013 0.16016 0.16045 Eigenvalues --- 0.16068 0.16148 0.16281 0.16642 0.16858 Eigenvalues --- 0.18354 0.19398 0.19792 0.20696 0.21827 Eigenvalues --- 0.23041 0.23470 0.23478 0.23536 0.23604 Eigenvalues --- 0.24236 0.24815 0.24956 0.24991 0.24998 Eigenvalues --- 0.25010 0.25112 0.25141 0.25280 0.25680 Eigenvalues --- 0.25942 0.26210 0.26807 0.27412 0.27554 Eigenvalues --- 0.27920 0.28621 0.28860 0.29261 0.29599 Eigenvalues --- 0.29756 0.30429 0.30701 0.31031 0.31191 Eigenvalues --- 0.31336 0.31414 0.31429 0.31946 0.31975 Eigenvalues --- 0.32490 0.32735 0.33397 0.33677 0.33925 Eigenvalues --- 0.33956 0.33980 0.33990 0.34019 0.34050 Eigenvalues --- 0.34063 0.34078 0.34112 0.34116 0.34143 Eigenvalues --- 0.34152 0.34181 0.34229 0.34250 0.34289 Eigenvalues --- 0.34309 0.34317 0.34317 0.34346 0.34403 Eigenvalues --- 0.34437 0.34467 0.34514 0.34533 0.34620 Eigenvalues --- 0.34765 0.34795 0.34866 0.34889 0.34903 Eigenvalues --- 0.34916 0.34944 0.36195 0.37230 0.37247 Eigenvalues --- 0.37299 0.37547 0.39031 0.39430 0.40143 Eigenvalues --- 0.41627 0.41656 0.42096 0.42669 0.44158 Eigenvalues --- 0.44266 0.45278 0.45654 0.46549 0.46685 Eigenvalues --- 0.46853 0.47394 0.55333 0.56451 0.59088 Eigenvalues --- 0.85554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.38020434D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93395 0.32120 -0.49572 0.03041 0.21015 Iteration 1 RMS(Cart)= 0.00150152 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58771 -0.00006 -0.00009 -0.00001 -0.00009 2.58762 R2 3.43992 0.00026 0.00053 0.00026 0.00080 3.44072 R3 2.81842 -0.00010 -0.00009 -0.00007 -0.00013 2.81829 R4 2.83542 0.00010 0.00017 0.00013 0.00030 2.83573 R5 2.84065 -0.00018 -0.00039 -0.00009 -0.00042 2.84023 R6 4.07867 0.00008 -0.00090 0.00026 -0.00061 4.07805 R7 2.80230 -0.00005 -0.00010 0.00011 0.00000 2.80230 R8 2.80936 0.00015 0.00019 0.00018 0.00037 2.80973 R9 2.82064 -0.00009 -0.00026 0.00000 -0.00026 2.82039 R10 4.28974 -0.00002 0.00049 -0.00011 0.00037 4.29011 R11 2.50126 0.00000 0.00004 0.00006 0.00010 2.50136 R12 3.44454 -0.00003 0.00008 0.00000 0.00008 3.44462 R13 2.52334 0.00020 0.00011 0.00016 0.00027 2.52361 R14 3.44207 -0.00017 -0.00057 -0.00026 -0.00083 3.44124 R15 2.67331 -0.00010 -0.00006 -0.00004 -0.00010 2.67321 R16 2.66308 0.00005 0.00004 0.00001 0.00005 2.66314 R17 2.62482 0.00006 0.00004 0.00004 0.00007 2.62489 R18 2.84237 0.00001 0.00001 -0.00001 -0.00001 2.84236 R19 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 R20 2.64447 -0.00005 -0.00002 -0.00005 -0.00006 2.64441 R21 2.62751 0.00005 0.00002 0.00003 0.00004 2.62756 R22 2.85219 0.00000 0.00000 0.00001 0.00000 2.85220 R23 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R24 2.64134 -0.00005 -0.00003 -0.00003 -0.00006 2.64128 R25 2.84962 -0.00001 -0.00004 -0.00008 -0.00012 2.84950 R26 2.07274 0.00000 0.00001 -0.00001 0.00000 2.07274 R27 2.06852 0.00000 0.00000 0.00000 0.00000 2.06852 R28 2.07188 0.00000 -0.00002 0.00000 -0.00001 2.07187 R29 2.89440 0.00004 0.00010 0.00009 0.00019 2.89458 R30 2.89749 0.00001 0.00016 -0.00006 0.00008 2.89757 R31 2.06460 0.00000 0.00002 -0.00005 -0.00003 2.06457 R32 2.08410 0.00000 -0.00002 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0.00000 0.00000 0.00037 0.00036 -0.96999 D260 -3.13776 0.00000 0.00001 0.00039 0.00041 -3.13735 D261 -1.07737 0.00001 0.00010 0.00041 0.00050 -1.07687 D262 1.05313 0.00001 0.00007 0.00035 0.00043 1.05356 D263 -0.10439 -0.00004 -0.00084 -0.00018 -0.00103 -0.10541 D264 3.02780 -0.00001 -0.00046 -0.00017 -0.00063 3.02717 D265 2.05146 -0.00003 -0.00087 -0.00008 -0.00095 2.05051 D266 -1.09954 0.00000 -0.00049 -0.00007 -0.00055 -1.10010 D267 -2.18268 -0.00001 -0.00086 -0.00015 -0.00102 -2.18370 D268 0.94951 0.00001 -0.00048 -0.00014 -0.00062 0.94889 D269 2.99527 -0.00002 0.00103 -0.00161 -0.00061 2.99467 D270 0.27641 -0.00002 -0.00006 -0.00092 -0.00099 0.27543 D271 -0.27694 -0.00002 0.00121 -0.00147 -0.00028 -0.27722 D272 -2.99580 -0.00003 0.00013 -0.00078 -0.00066 -2.99646 D273 -1.66718 0.00002 0.00123 -0.00125 -0.00005 -1.66723 D274 1.89715 0.00002 0.00015 -0.00057 -0.00043 1.89672 D275 1.23402 0.00000 0.00149 -0.00166 -0.00019 1.23383 D276 -1.48484 -0.00001 0.00041 -0.00097 -0.00057 -1.48541 D277 -2.37129 0.00006 -0.00189 0.00289 0.00101 -2.37028 D278 -0.15351 0.00003 0.00050 0.00080 0.00130 -0.15221 D279 0.78014 0.00003 -0.00230 0.00288 0.00059 0.78073 D280 2.99791 0.00000 0.00009 0.00080 0.00089 2.99880 D281 3.12338 -0.00001 -0.00025 0.00028 0.00003 3.12341 D282 -0.02795 0.00002 0.00014 0.00029 0.00044 -0.02752 D283 1.04416 0.00001 0.00098 0.00024 0.00122 1.04538 D284 3.12810 0.00001 0.00093 0.00019 0.00111 3.12921 D285 -1.07153 0.00001 0.00100 0.00019 0.00120 -1.07033 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012516 0.001800 NO RMS Displacement 0.001502 0.001200 NO Predicted change in Energy=-1.813608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 03:38:44 2015, MaxMem= 5426380800 cpu: 6.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.05D-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 8 0 -1.329284 -0.110580 1.585971 2 7 0 1.092613 0.959168 -1.335101 3 7 0 -1.705472 1.278629 -1.012455 4 8 0 1.358857 -0.511738 0.956533 5 8 0 -0.658186 -1.356673 -0.749255 6 6 0 2.431248 -1.052664 0.400244 7 6 0 3.344254 -1.746542 1.228524 8 6 0 4.492692 -2.296727 0.673727 9 1 0 5.182508 -2.831012 1.326089 10 6 0 4.794501 -2.185619 -0.688176 11 6 0 3.894326 -1.489820 -1.487475 12 1 0 4.105443 -1.372009 -2.550068 13 6 0 2.718542 -0.934957 -0.974402 14 6 0 3.035623 -1.871931 2.695283 15 1 0 2.943086 -0.886172 3.167289 16 1 0 3.817712 -2.432504 3.217080 17 6 0 0.297416 1.624888 -2.406862 18 6 0 -0.978885 2.263171 -1.850176 19 1 0 2.078443 -2.383018 2.852317 20 6 0 6.041982 -2.810582 -1.263725 21 1 0 5.912123 -3.887689 -1.428543 22 1 0 6.898353 -2.687118 -0.591487 23 1 0 6.303359 -2.361103 -2.227381 24 6 0 1.771264 -0.243551 -1.922217 25 1 0 0.973585 -0.927549 -2.225172 26 1 0 2.323551 0.063370 -2.821179 27 6 0 2.132831 1.955237 -0.905277 28 1 0 3.071603 1.421745 -0.750673 29 1 0 1.843689 2.381156 0.051907 30 6 0 2.241909 3.032865 -2.003182 31 1 0 3.257877 3.099839 -2.400000 32 1 0 1.989869 4.016390 -1.596937 33 6 0 1.244183 2.615506 -3.094900 34 1 0 1.761427 2.117561 -3.920309 35 1 0 0.702255 3.464226 -3.522037 36 1 0 -0.006585 0.846470 -3.110608 37 1 0 -1.608138 2.522997 -2.717828 38 6 0 -0.842378 3.510966 -0.971619 39 1 0 0.052804 3.463479 -0.353951 40 1 0 -0.779734 4.413389 -1.585228 41 6 0 -2.094258 3.489419 -0.076488 42 1 0 -1.847001 3.750727 0.955848 43 1 0 -2.837694 4.213658 -0.419890 44 6 0 -2.660774 2.060533 -0.183762 45 1 0 -3.636451 2.077249 -0.684741 46 1 0 -2.789556 1.556182 0.773984 47 6 0 -2.441327 0.324372 -1.893035 48 1 0 -3.270803 0.862777 -2.373568 49 1 0 -1.748549 0.015874 -2.680738 50 6 0 -2.926358 -0.910841 -1.199951 51 6 0 -4.269749 -1.270316 -1.118133 52 1 0 -5.026709 -0.603962 -1.530635 53 6 0 -4.651518 -2.472230 -0.525560 54 6 0 -3.642674 -3.302640 -0.020553 55 1 0 -3.924897 -4.245117 0.447823 56 6 0 -2.292311 -2.968409 -0.078209 57 6 0 -1.932858 -1.748512 -0.678043 58 6 0 -6.101981 -2.880031 -0.427979 59 1 0 -6.285727 -3.834432 -0.935757 60 1 0 -6.757621 -2.129845 -0.881729 61 1 0 -6.413286 -3.005853 0.615996 62 6 0 -1.217984 -3.842365 0.507611 63 1 0 -0.673147 -3.304938 1.292678 64 1 0 -0.477942 -4.125320 -0.249446 65 1 0 -1.640831 -4.755493 0.938449 66 6 0 -1.142396 0.563593 2.763071 67 6 0 -0.476083 -0.289789 3.852010 68 1 0 -1.119649 -1.151377 4.048983 69 1 0 0.489809 -0.651766 3.488800 70 1 0 -0.339226 0.270914 4.782518 71 13 0 -0.173359 0.120846 0.198377 72 1 0 -2.096451 0.956946 3.159595 73 6 0 -0.284115 1.775472 2.445259 74 8 0 0.177671 1.902456 1.315986 75 8 0 -0.075769 2.652162 3.393785 76 6 0 0.758325 3.778474 3.075773 77 1 0 0.321357 4.346065 2.251279 78 1 0 0.789523 4.378240 3.982967 79 1 0 1.758307 3.434615 2.803471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243452 0.0923407 0.0798052 Leave Link 202 at Sat May 16 03:38:45 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5169.0258884764 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922032109 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.9336852655 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4531 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.97D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 348 GePol: Fraction of low-weight points (<1% of avg) = 7.68% GePol: Cavity surface area = 580.835 Ang**2 GePol: Cavity volume = 722.328 Ang**3 Leave Link 301 at Sat May 16 03:38:45 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 03:38:46 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 03:38:47 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 03:38:49 2015, MaxMem= 5426380800 cpu: 24.5 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84659863781 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84659863781 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=1.40D-03 OVMax= 4.49D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.01D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661642134 Delta-E= -0.000017783527 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84661642134 IErMin= 2 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D+00 0.116D+01 Coeff: -0.162D+00 0.116D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=1.91D-04 DE=-1.78D-05 OVMax= 1.43D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 1.12D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661743149 Delta-E= -0.000001010155 Rises=F Damp=F DIIS: error= 7.19D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84661743149 IErMin= 3 ErrMin= 7.19D-06 ErrMax= 7.19D-06 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 4.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-01 0.474D+00 0.610D+00 Coeff: -0.836D-01 0.474D+00 0.610D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.56D-07 MaxDP=7.70D-05 DE=-1.01D-06 OVMax= 7.30D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.42D-07 CP: 1.00D+00 1.13D+00 9.12D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661754369 Delta-E= -0.000000112193 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84661754369 IErMin= 4 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-02-0.739D-01 0.241D+00 0.830D+00 Coeff: 0.301D-02-0.739D-01 0.241D+00 0.830D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=2.81D-05 DE=-1.12D-07 OVMax= 2.13D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.13D+00 1.03D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661756522 Delta-E= -0.000000021533 Rises=F Damp=F DIIS: error= 9.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84661756522 IErMin= 5 ErrMin= 9.35D-07 ErrMax= 9.35D-07 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-02-0.514D-01 0.417D-01 0.257D+00 0.747D+00 Coeff: 0.570D-02-0.514D-01 0.417D-01 0.257D+00 0.747D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.07D-05 DE=-2.15D-08 OVMax= 6.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.07D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.04D+00 9.31D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661756648 Delta-E= -0.000000001264 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84661756648 IErMin= 6 ErrMin= 3.64D-07 ErrMax= 3.64D-07 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 9.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.867D-02-0.157D-01-0.190D-01 0.267D+00 0.775D+00 Coeff: 0.157D-02-0.867D-02-0.157D-01-0.190D-01 0.267D+00 0.775D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=3.35D-06 DE=-1.26D-09 OVMax= 2.91D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.13D+00 1.07D+00 1.06D+00 1.00D+00 CP: 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661756683 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84661756683 IErMin= 7 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.361D-02-0.107D-01-0.404D-01-0.464D-02 0.272D+00 Coeff-Com: 0.780D+00 Coeff: -0.160D-03 0.361D-02-0.107D-01-0.404D-01-0.464D-02 0.272D+00 Coeff: 0.780D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.24D-06 DE=-3.44D-10 OVMax= 1.49D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.43D-09 CP: 1.00D+00 1.13D+00 1.07D+00 1.06D+00 1.04D+00 CP: 1.20D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661756685 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84661756685 IErMin= 8 ErrMin= 5.96D-08 ErrMax= 5.96D-08 EMaxC= 1.00D-01 BMatC= 4.41D-12 BMatP= 2.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.311D-02-0.230D-02-0.150D-01-0.455D-01-0.727D-02 Coeff-Com: 0.335D+00 0.732D+00 Coeff: -0.334D-03 0.311D-02-0.230D-02-0.150D-01-0.455D-01-0.727D-02 Coeff: 0.335D+00 0.732D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.76D-09 MaxDP=4.60D-07 DE=-2.46D-11 OVMax= 6.74D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84661757 A.U. after 8 cycles Convg = 0.7758D-08 -V/T = 2.0049 KE= 1.886557014756D+03 PE=-1.477261828879D+04 EE= 5.821280971206D+03 Leave Link 502 at Sat May 16 03:47:06 2015, MaxMem= 5426380800 cpu: 5926.8 (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 = 221 Leave Link 701 at Sat May 16 03:47:37 2015, MaxMem= 5426380800 cpu: 369.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 03:47:37 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 Sat May 16 03:53:53 2015, MaxMem= 5426380800 cpu: 4504.9 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.59878841D-01 4.41800804D+00-7.50620332D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000048522 -0.000116825 0.000247306 2 7 0.000056862 0.000286505 0.000012521 3 7 0.000156750 -0.000026890 -0.000130217 4 8 -0.000007971 0.000042813 -0.000025162 5 8 0.000117884 0.000159138 0.000018229 6 6 0.000078530 -0.000050784 0.000058238 7 6 -0.000101685 0.000058733 -0.000003878 8 6 0.000044326 -0.000010793 -0.000059432 9 1 -0.000005278 -0.000000478 0.000001722 10 6 0.000018921 -0.000033259 0.000060489 11 6 -0.000051749 0.000025105 -0.000006435 12 1 0.000001480 0.000001499 0.000000157 13 6 0.000008802 0.000006458 -0.000050223 14 6 -0.000000290 -0.000009444 -0.000002423 15 1 -0.000003066 -0.000005801 -0.000001562 16 1 -0.000000479 -0.000004255 -0.000003828 17 6 0.000141470 -0.000110748 0.000037814 18 6 -0.000103655 0.000040131 0.000044962 19 1 -0.000005993 0.000002550 0.000004297 20 6 0.000005218 -0.000001131 -0.000014763 21 1 -0.000004076 0.000003333 -0.000004078 22 1 -0.000005233 -0.000002637 0.000001472 23 1 0.000000878 0.000003335 0.000001237 24 6 0.000048188 -0.000075776 -0.000016759 25 1 -0.000024315 0.000025135 -0.000004599 26 1 -0.000001343 -0.000006674 0.000001933 27 6 -0.000185722 -0.000254642 -0.000087427 28 1 0.000011900 0.000025727 0.000029435 29 1 0.000014002 0.000058200 0.000041117 30 6 0.000042241 0.000091293 0.000003350 31 1 -0.000002735 -0.000002787 -0.000000163 32 1 0.000011417 0.000003897 0.000010345 33 6 -0.000003890 0.000004186 -0.000026439 34 1 -0.000004203 0.000011593 -0.000007004 35 1 -0.000000639 -0.000011411 -0.000000346 36 1 -0.000030251 -0.000005475 0.000003536 37 1 0.000001420 0.000000463 -0.000002109 38 6 -0.000024504 -0.000028879 0.000026195 39 1 0.000032737 0.000010443 -0.000001100 40 1 0.000016316 0.000006094 0.000008479 41 6 -0.000029871 -0.000023529 0.000000558 42 1 0.000007003 -0.000004666 -0.000009849 43 1 0.000009289 -0.000002695 0.000002372 44 6 -0.000059076 0.000106820 0.000089158 45 1 0.000007731 -0.000001484 0.000001444 46 1 -0.000005840 -0.000010999 -0.000001250 47 6 0.000058247 0.000064733 0.000055183 48 1 -0.000007698 0.000002631 -0.000011546 49 1 0.000019577 0.000017719 -0.000012267 50 6 0.000010712 -0.000034300 -0.000050786 51 6 0.000025105 0.000042942 -0.000030079 52 1 -0.000007149 -0.000005809 0.000002248 53 6 0.000025212 -0.000020079 0.000033535 54 6 -0.000039872 0.000020819 0.000001178 55 1 -0.000003158 0.000003318 0.000001176 56 6 0.000048974 0.000041364 0.000012335 57 6 -0.000238208 -0.000091868 0.000033480 58 6 -0.000001540 -0.000008386 -0.000009758 59 1 -0.000008329 0.000019330 -0.000025719 60 1 -0.000005753 0.000008411 0.000008225 61 1 0.000013287 -0.000011796 -0.000010277 62 6 0.000010636 -0.000009862 -0.000001050 63 1 -0.000012528 0.000009498 -0.000008414 64 1 -0.000006303 0.000000411 -0.000008487 65 1 -0.000001280 0.000000583 -0.000008570 66 6 -0.000063016 0.000060733 0.000041619 67 6 0.000002492 -0.000010389 -0.000037024 68 1 0.000003159 -0.000004712 -0.000000479 69 1 0.000020503 -0.000019872 0.000000833 70 1 0.000000077 0.000002704 0.000002068 71 13 -0.000017968 -0.000292951 -0.000256743 72 1 0.000020811 -0.000022072 -0.000023040 73 6 -0.000044793 -0.000121449 -0.000156635 74 8 -0.000009944 0.000161101 0.000138378 75 8 -0.000020501 0.000044454 0.000044716 76 6 -0.000005464 -0.000018451 0.000005817 77 1 -0.000002141 0.000007595 0.000004351 78 1 0.000007543 -0.000003674 0.000012989 79 1 0.000009283 -0.000004067 0.000005427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292951 RMS 0.000060104 Leave Link 716 at Sat May 16 03:53:53 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151324 RMS 0.000021915 Search for a local minimum. Step number 22 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21915D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -4.26D-06 DEPred=-1.81D-06 R= 2.35D+00 SS= 1.41D+00 RLast= 1.49D-02 DXNew= 1.7859D+00 4.4665D-02 Trust test= 2.35D+00 RLast= 1.49D-02 DXMaxT set to 1.06D+00 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00041 0.00226 0.00367 0.00400 0.00532 Eigenvalues --- 0.00623 0.00657 0.00709 0.00730 0.00943 Eigenvalues --- 0.01005 0.01022 0.01205 0.01250 0.01412 Eigenvalues --- 0.01464 0.01510 0.01527 0.01558 0.01580 Eigenvalues --- 0.01604 0.01795 0.01847 0.01930 0.02064 Eigenvalues --- 0.02079 0.02112 0.02119 0.02140 0.02144 Eigenvalues --- 0.02162 0.02170 0.02173 0.02181 0.02216 Eigenvalues --- 0.02267 0.02301 0.02365 0.02446 0.02668 Eigenvalues --- 0.03068 0.03305 0.03722 0.03905 0.04003 Eigenvalues --- 0.04135 0.04239 0.04394 0.04473 0.04580 Eigenvalues --- 0.04736 0.04909 0.04980 0.05047 0.05179 Eigenvalues --- 0.05242 0.05306 0.05419 0.05520 0.05559 Eigenvalues --- 0.05602 0.05701 0.05738 0.05802 0.05848 Eigenvalues --- 0.05906 0.05983 0.06209 0.06352 0.06660 Eigenvalues --- 0.06813 0.07074 0.07079 0.07094 0.07099 Eigenvalues --- 0.07101 0.07120 0.07127 0.07142 0.07189 Eigenvalues --- 0.07236 0.07250 0.07295 0.07361 0.07457 Eigenvalues --- 0.07657 0.07799 0.08025 0.08518 0.08700 Eigenvalues --- 0.09112 0.09338 0.09517 0.09889 0.10049 Eigenvalues --- 0.10352 0.10372 0.10720 0.10762 0.11038 Eigenvalues --- 0.11597 0.12089 0.12896 0.13931 0.14705 Eigenvalues --- 0.15518 0.15973 0.15986 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16008 0.16015 0.16045 Eigenvalues --- 0.16061 0.16151 0.16259 0.16663 0.16868 Eigenvalues --- 0.17974 0.19441 0.19818 0.20281 0.22159 Eigenvalues --- 0.22629 0.23475 0.23476 0.23516 0.23597 Eigenvalues --- 0.24237 0.24488 0.24878 0.24993 0.24998 Eigenvalues --- 0.25006 0.25062 0.25128 0.25241 0.25678 Eigenvalues --- 0.25870 0.26145 0.26499 0.27403 0.27444 Eigenvalues --- 0.27627 0.28248 0.28779 0.29120 0.29447 Eigenvalues --- 0.29819 0.30506 0.30673 0.30962 0.31230 Eigenvalues --- 0.31276 0.31414 0.31428 0.31945 0.31976 Eigenvalues --- 0.32126 0.32660 0.33377 0.33680 0.33924 Eigenvalues --- 0.33947 0.33962 0.33980 0.34017 0.34048 Eigenvalues --- 0.34051 0.34065 0.34104 0.34113 0.34117 Eigenvalues --- 0.34144 0.34154 0.34181 0.34250 0.34289 Eigenvalues --- 0.34309 0.34315 0.34318 0.34344 0.34357 Eigenvalues --- 0.34411 0.34458 0.34470 0.34537 0.34624 Eigenvalues --- 0.34773 0.34810 0.34866 0.34884 0.34889 Eigenvalues --- 0.34905 0.34916 0.35148 0.37215 0.37233 Eigenvalues --- 0.37249 0.37373 0.38959 0.39350 0.40114 Eigenvalues --- 0.41559 0.41647 0.42046 0.42397 0.43991 Eigenvalues --- 0.44180 0.45126 0.45410 0.46529 0.46576 Eigenvalues --- 0.46851 0.47108 0.53997 0.55779 0.58944 Eigenvalues --- 0.85746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.87648067D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.02665 -0.66203 -1.18153 0.86694 -0.05003 Iteration 1 RMS(Cart)= 0.00293077 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00000600 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58762 -0.00004 -0.00007 -0.00011 -0.00017 2.58744 R2 3.44072 0.00015 0.00151 -0.00023 0.00129 3.44201 R3 2.81829 -0.00008 -0.00064 0.00006 -0.00055 2.81774 R4 2.83573 0.00007 0.00043 0.00023 0.00067 2.83639 R5 2.84023 -0.00011 -0.00113 -0.00002 -0.00109 2.83914 R6 4.07805 0.00006 0.00014 -0.00039 -0.00021 4.07784 R7 2.80230 -0.00007 -0.00019 -0.00009 -0.00029 2.80201 R8 2.80973 0.00011 0.00083 -0.00008 0.00075 2.81048 R9 2.82039 -0.00006 -0.00045 -0.00001 -0.00045 2.81994 R10 4.29011 0.00002 0.00057 0.00059 0.00115 4.29127 R11 2.50136 -0.00002 0.00010 -0.00002 0.00008 2.50144 R12 3.44462 -0.00005 -0.00016 -0.00007 -0.00023 3.44439 R13 2.52361 0.00015 0.00056 0.00013 0.00069 2.52431 R14 3.44124 -0.00010 -0.00114 -0.00018 -0.00132 3.43991 R15 2.67321 -0.00009 -0.00026 -0.00006 -0.00032 2.67289 R16 2.66314 0.00003 0.00013 -0.00007 0.00005 2.66319 R17 2.62489 0.00004 0.00018 -0.00001 0.00017 2.62507 R18 2.84236 0.00001 -0.00004 0.00004 0.00000 2.84237 R19 2.05875 0.00000 0.00000 -0.00001 -0.00001 2.05874 R20 2.64441 -0.00003 -0.00016 0.00001 -0.00015 2.64426 R21 2.62756 0.00005 0.00014 0.00002 0.00016 2.62772 R22 2.85220 0.00000 0.00001 0.00000 0.00001 2.85221 R23 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R24 2.64128 -0.00003 -0.00015 0.00003 -0.00012 2.64116 R25 2.84950 0.00001 -0.00022 0.00008 -0.00015 2.84935 R26 2.07274 0.00000 0.00000 0.00001 0.00001 2.07275 R27 2.06852 0.00000 0.00000 -0.00001 -0.00001 2.06851 R28 2.07187 0.00000 -0.00001 0.00000 -0.00001 2.07186 R29 2.89458 0.00003 0.00039 -0.00007 0.00032 2.89491 R30 2.89757 0.00000 0.00015 -0.00006 0.00008 2.89765 R31 2.06457 0.00001 0.00002 -0.00002 0.00000 2.06457 R32 2.08409 0.00000 -0.00002 0.00001 -0.00001 2.08408 R33 2.89535 0.00000 -0.00015 0.00006 -0.00010 2.89525 R34 2.07370 0.00000 -0.00001 0.00000 -0.00001 2.07369 R35 2.07054 0.00000 -0.00001 0.00000 -0.00001 2.07053 R36 2.06921 0.00000 0.00001 -0.00001 0.00000 2.06921 R37 2.06658 0.00001 -0.00001 0.00002 0.00001 2.06659 R38 2.07642 -0.00001 -0.00004 -0.00002 -0.00005 2.07637 R39 2.06128 0.00000 0.00009 -0.00007 0.00002 2.06131 R40 2.05382 0.00009 0.00028 -0.00013 0.00016 2.05398 R41 2.91446 0.00006 0.00055 0.00006 0.00061 2.91506 R42 4.05418 0.00001 0.00131 0.00182 0.00311 4.05729 R43 2.06503 0.00000 0.00001 -0.00003 -0.00002 2.06501 R44 2.06653 0.00000 -0.00006 0.00004 -0.00002 2.06651 R45 2.90397 0.00000 0.00019 -0.00001 0.00016 2.90413 R46 2.06732 0.00000 -0.00003 0.00002 0.00000 2.06732 R47 2.06703 -0.00001 -0.00001 -0.00002 -0.00003 2.06700 R48 2.05722 0.00002 -0.00015 0.00021 0.00006 2.05728 R49 2.06561 0.00000 0.00002 0.00001 0.00004 2.06565 R50 2.90854 0.00001 -0.00007 -0.00003 -0.00009 2.90845 R51 2.06589 -0.00001 -0.00001 -0.00002 -0.00004 2.06586 R52 2.06590 -0.00001 0.00004 -0.00004 0.00000 2.06590 R53 2.91175 -0.00004 -0.00019 -0.00001 -0.00020 2.91156 R54 2.07285 -0.00001 -0.00005 0.00002 -0.00003 2.07282 R55 2.05992 0.00000 -0.00009 0.00009 -0.00001 2.05991 R56 2.07769 0.00001 0.00008 -0.00001 0.00006 2.07775 R57 2.06628 0.00002 0.00001 0.00002 0.00003 2.06632 R58 2.82915 0.00003 0.00021 -0.00003 0.00018 2.82933 R59 2.63250 -0.00002 -0.00008 0.00000 -0.00007 2.63243 R60 2.64637 -0.00003 -0.00004 -0.00006 -0.00010 2.64628 R61 2.05900 0.00000 -0.00002 -0.00001 -0.00002 2.05898 R62 2.63309 0.00002 0.00010 0.00001 0.00011 2.63320 R63 2.64722 -0.00003 -0.00009 -0.00002 -0.00011 2.64712 R64 2.85321 0.00000 -0.00001 0.00001 0.00001 2.85322 R65 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R66 2.63108 0.00001 0.00005 0.00001 0.00006 2.63114 R67 2.65717 -0.00005 -0.00031 0.00002 -0.00029 2.65689 R68 2.84161 0.00000 -0.00003 0.00000 -0.00003 2.84158 R69 2.07223 0.00000 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D277 -2.37028 0.00006 -0.00046 0.00162 0.00119 -2.36909 D278 -0.15221 0.00002 0.00160 0.00061 0.00222 -0.14999 D279 0.78073 0.00004 -0.00052 0.00148 0.00097 0.78171 D280 2.99880 0.00000 0.00154 0.00047 0.00201 3.00081 D281 3.12341 -0.00002 -0.00009 -0.00028 -0.00037 3.12303 D282 -0.02752 0.00000 -0.00003 -0.00013 -0.00016 -0.02767 D283 1.04538 0.00001 0.00147 0.00033 0.00180 1.04718 D284 3.12921 0.00001 0.00139 0.00032 0.00171 3.13092 D285 -1.07033 0.00000 0.00144 0.00027 0.00172 -1.06861 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.021133 0.001800 NO RMS Displacement 0.002931 0.001200 NO Predicted change in Energy=-2.639717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 03:53:54 2015, MaxMem= 5426380800 cpu: 6.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.63D-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 8 0 -1.328565 -0.116537 1.585506 2 7 0 1.092796 0.960551 -1.334012 3 7 0 -1.704941 1.277612 -1.013310 4 8 0 1.359726 -0.511748 0.956408 5 8 0 -0.657050 -1.357148 -0.752574 6 6 0 2.433209 -1.051108 0.400605 7 6 0 3.346287 -1.744315 1.229082 8 6 0 4.495822 -2.292840 0.674684 9 1 0 5.185810 -2.826650 1.327246 10 6 0 4.798410 -2.180539 -0.686868 11 6 0 3.897936 -1.485254 -1.486427 12 1 0 4.109698 -1.366538 -2.548789 13 6 0 2.721234 -0.932084 -0.973805 14 6 0 3.036954 -1.870840 2.695596 15 1 0 2.944256 -0.885428 3.168301 16 1 0 3.818818 -2.431781 3.217325 17 6 0 0.298238 1.625867 -2.406094 18 6 0 -0.978751 2.263392 -1.849648 19 1 0 2.079676 -2.381964 2.851866 20 6 0 6.046990 -2.803704 -1.262004 21 1 0 5.917935 -3.880580 -1.428923 22 1 0 6.902376 -2.680959 -0.588392 23 1 0 6.309360 -2.352325 -2.224502 24 6 0 1.773757 -0.241077 -1.921590 25 1 0 0.976909 -0.925532 -2.225723 26 1 0 2.326205 0.067330 -2.819910 27 6 0 2.130667 1.957384 -0.902295 28 1 0 3.069556 1.425081 -0.744250 29 1 0 1.839463 2.385187 0.053520 30 6 0 2.242348 3.034155 -2.001230 31 1 0 3.258733 3.099228 -2.397260 32 1 0 1.991224 4.018282 -1.595907 33 6 0 1.244898 2.617133 -3.093445 34 1 0 1.762375 2.119812 -3.919081 35 1 0 0.702689 3.465843 -3.520205 36 1 0 -0.005287 0.847468 -3.110065 37 1 0 -1.607723 2.523685 -2.717357 38 6 0 -0.842855 3.510283 -0.969803 39 1 0 0.052402 3.462302 -0.352224 40 1 0 -0.780122 4.413388 -1.582434 41 6 0 -2.095151 3.487509 -0.075365 42 1 0 -1.848581 3.748485 0.957200 43 1 0 -2.838726 4.211513 -0.418956 44 6 0 -2.660798 2.058458 -0.183545 45 1 0 -3.636512 2.074769 -0.684425 46 1 0 -2.789204 1.553080 0.773706 47 6 0 -2.440259 0.324409 -1.895075 48 1 0 -3.269836 0.863019 -2.375277 49 1 0 -1.747292 0.016958 -2.683046 50 6 0 -2.925302 -0.911642 -1.203286 51 6 0 -4.268675 -1.270994 -1.121256 52 1 0 -5.025789 -0.604812 -1.533724 53 6 0 -4.650327 -2.472790 -0.528230 54 6 0 -3.641579 -3.302917 -0.022719 55 1 0 -3.923865 -4.245018 0.446373 56 6 0 -2.291177 -2.968744 -0.080562 57 6 0 -1.931996 -1.749297 -0.681122 58 6 0 -6.100714 -2.880951 -0.430989 59 1 0 -6.285796 -3.831509 -0.945461 60 1 0 -6.757112 -2.127300 -0.877860 61 1 0 -6.409825 -3.014335 0.612671 62 6 0 -1.216775 -3.842040 0.506060 63 1 0 -0.672241 -3.303704 1.290694 64 1 0 -0.476646 -4.125468 -0.250731 65 1 0 -1.639479 -4.754890 0.937619 66 6 0 -1.144018 0.557203 2.763117 67 6 0 -0.473934 -0.294560 3.851048 68 1 0 -1.113696 -1.159152 4.047274 69 1 0 0.493534 -0.652044 3.487527 70 1 0 -0.339454 0.265844 4.782108 71 13 0 -0.172943 0.118282 0.197334 72 1 0 -2.099415 0.946484 3.160165 73 6 0 -0.289971 1.772326 2.446359 74 8 0 0.173214 1.901187 1.318067 75 8 0 -0.086631 2.649778 3.395620 76 6 0 0.743872 3.779182 3.079313 77 1 0 0.305415 4.346336 2.255275 78 1 0 0.772638 4.378061 3.987188 79 1 0 1.745194 3.439138 2.807103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243829 0.0923061 0.0798061 Leave Link 202 at Sat May 16 03:53:54 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.9939515809 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922162441 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.9017353367 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4533 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.10D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 345 GePol: Fraction of low-weight points (<1% of avg) = 7.61% GePol: Cavity surface area = 580.713 Ang**2 GePol: Cavity volume = 722.350 Ang**3 Leave Link 301 at Sat May 16 03:53:54 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 689 689 689 NAtAll= 79 79. Leave Link 302 at Sat May 16 03:53:56 2015, MaxMem= 5426380800 cpu: 20.5 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 03:53:56 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00526276594 Leave Link 401 at Sat May 16 03:54:09 2015, MaxMem= 5426380800 cpu: 154.7 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84656235728 DIIS: error= 2.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84656235728 IErMin= 1 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 3.44D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=4.54D-03 OVMax= 8.18D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661809019 Delta-E= -0.000055732917 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84661809019 IErMin= 2 ErrMin= 4.13D-05 ErrMax= 4.13D-05 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 3.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D+00 0.117D+01 Coeff: -0.166D+00 0.117D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=4.13D-04 DE=-5.57D-05 OVMax= 2.58D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.27D-06 CP: 1.00D+00 1.13D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662137002 Delta-E= -0.000003279822 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662137002 IErMin= 3 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 1.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-01 0.439D+00 0.640D+00 Coeff: -0.788D-01 0.439D+00 0.640D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.43D-04 DE=-3.28D-06 OVMax= 1.31D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.14D+00 9.52D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662166019 Delta-E= -0.000000290177 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662166019 IErMin= 4 ErrMin= 6.65D-06 ErrMax= 6.65D-06 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 3.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-02-0.771D-01 0.281D+00 0.793D+00 Coeff: 0.336D-02-0.771D-01 0.281D+00 0.793D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.73D-07 MaxDP=5.60D-05 DE=-2.90D-07 OVMax= 4.00D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.52D-07 CP: 1.00D+00 1.14D+00 1.08D+00 9.98D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662173395 Delta-E= -0.000000073757 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662173395 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-02-0.509D-01 0.467D-01 0.230D+00 0.769D+00 Coeff: 0.577D-02-0.509D-01 0.467D-01 0.230D+00 0.769D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=3.64D-05 DE=-7.38D-08 OVMax= 1.36D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.14D+00 1.11D+00 1.04D+00 9.35D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662173809 Delta-E= -0.000000004139 Rises=F Damp=F DIIS: error= 8.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662173809 IErMin= 6 ErrMin= 8.03D-07 ErrMax= 8.03D-07 EMaxC= 1.00D-01 BMatC= 5.94D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.826D-02-0.197D-01-0.253D-01 0.287D+00 0.764D+00 Coeff: 0.160D-02-0.826D-02-0.197D-01-0.253D-01 0.287D+00 0.764D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=6.98D-06 DE=-4.14D-09 OVMax= 7.29D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.05D+00 9.97D-01 CP: 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662173924 Delta-E= -0.000000001152 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84662173924 IErMin= 7 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 9.47D-11 BMatP= 5.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.478D-02-0.143D-01-0.454D-01-0.135D-01 0.288D+00 Coeff-Com: 0.781D+00 Coeff: -0.264D-03 0.478D-02-0.143D-01-0.454D-01-0.135D-01 0.288D+00 Coeff: 0.781D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=2.44D-06 DE=-1.15D-09 OVMax= 3.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.14D+00 1.12D+00 1.06D+00 1.04D+00 CP: 1.21D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662173937 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84662173937 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 9.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.383D-02-0.337D-02-0.172D-01-0.574D-01 0.161D-03 Coeff-Com: 0.357D+00 0.717D+00 Coeff: -0.415D-03 0.383D-02-0.337D-02-0.172D-01-0.574D-01 0.161D-03 Coeff: 0.357D+00 0.717D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=6.93D-07 DE=-1.30D-10 OVMax= 1.64D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.84D-09 CP: 1.00D+00 1.14D+00 1.12D+00 1.06D+00 1.04D+00 CP: 1.27D+00 1.15D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662173933 Delta-E= 0.000000000046 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1895.84662173937 IErMin= 9 ErrMin= 5.48D-08 ErrMax= 5.48D-08 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 2.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-04 0.506D-03 0.107D-02 0.143D-02-0.163D-01-0.437D-01 Coeff-Com: -0.561D-02 0.241D+00 0.822D+00 Coeff: -0.929D-04 0.506D-03 0.107D-02 0.143D-02-0.163D-01-0.437D-01 Coeff: -0.561D-02 0.241D+00 0.822D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.44D-09 MaxDP=4.50D-07 DE= 4.64D-11 OVMax= 6.64D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662174 A.U. after 9 cycles Convg = 0.7440D-08 -V/T = 2.0049 KE= 1.886556415697D+03 PE=-1.477255173808D+04 EE= 5.821246965309D+03 Leave Link 502 at Sat May 16 04:03:23 2015, MaxMem= 5426380800 cpu: 6596.0 (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 = 225 Leave Link 701 at Sat May 16 04:03:54 2015, MaxMem= 5426380800 cpu: 369.2 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 04:03:54 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 Sat May 16 04:10:08 2015, MaxMem= 5426380800 cpu: 4487.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.53973856D-01 4.41387927D+00-7.50779766D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000091388 -0.000069000 -0.000029190 2 7 0.000105862 -0.000000857 0.000007487 3 7 -0.000017053 0.000079181 0.000114129 4 8 -0.000030501 0.000016837 -0.000077345 5 8 -0.000027506 -0.000009891 -0.000005284 6 6 0.000015537 0.000006397 0.000024162 7 6 0.000001387 -0.000006635 -0.000001727 8 6 0.000000346 -0.000002536 -0.000000768 9 1 -0.000002143 -0.000003092 -0.000002257 10 6 -0.000001639 0.000001100 -0.000000211 11 6 0.000000758 0.000000416 -0.000003307 12 1 -0.000000183 0.000001980 0.000000329 13 6 0.000007475 0.000002516 0.000004392 14 6 -0.000000691 -0.000007018 -0.000004586 15 1 -0.000000259 -0.000002345 -0.000002146 16 1 -0.000000490 -0.000004700 -0.000003046 17 6 -0.000028774 0.000004890 0.000018398 18 6 0.000044334 0.000001369 -0.000018739 19 1 -0.000000358 -0.000003297 -0.000003378 20 6 0.000001827 0.000000744 -0.000007045 21 1 -0.000002327 0.000000056 -0.000005264 22 1 -0.000003175 -0.000004114 -0.000000190 23 1 -0.000000074 0.000002049 0.000000835 24 6 -0.000024238 0.000043339 0.000010897 25 1 -0.000006550 -0.000000694 -0.000007125 26 1 0.000001269 -0.000005579 -0.000000500 27 6 0.000137010 0.000028095 -0.000051476 28 1 -0.000002840 -0.000006763 0.000007810 29 1 -0.000087237 -0.000068392 -0.000010508 30 6 -0.000015680 -0.000023750 0.000021645 31 1 -0.000000237 0.000008382 0.000004158 32 1 0.000028749 0.000014243 0.000010967 33 6 0.000000433 -0.000019858 -0.000010223 34 1 -0.000005546 0.000017856 -0.000005388 35 1 -0.000000294 0.000000915 0.000005688 36 1 -0.000002063 -0.000002555 -0.000001177 37 1 0.000006562 0.000006255 0.000000158 38 6 0.000012783 -0.000002710 -0.000023706 39 1 -0.000063703 0.000034054 0.000034806 40 1 -0.000000098 -0.000003661 0.000002546 41 6 -0.000001390 0.000018943 0.000027205 42 1 -0.000005857 0.000005341 -0.000003586 43 1 0.000002490 -0.000005070 0.000009966 44 6 0.000016418 -0.000030882 -0.000069721 45 1 -0.000001317 0.000006795 0.000008841 46 1 0.000004456 -0.000003978 0.000019426 47 6 -0.000025600 -0.000043646 -0.000029207 48 1 0.000005273 0.000001988 0.000000178 49 1 0.000004105 0.000000177 0.000004707 50 6 0.000016677 0.000017722 -0.000011166 51 6 -0.000004998 -0.000019927 -0.000021706 52 1 -0.000000021 0.000006188 0.000002135 53 6 -0.000003103 0.000019623 0.000003032 54 6 0.000002145 -0.000000751 0.000011322 55 1 -0.000002345 0.000002728 -0.000003351 56 6 0.000002543 -0.000005245 -0.000002831 57 6 -0.000002651 0.000033712 -0.000025352 58 6 -0.000007093 0.000014920 0.000002559 59 1 -0.000004824 0.000006785 -0.000019113 60 1 0.000001964 0.000009508 0.000008520 61 1 0.000004216 -0.000020767 -0.000015116 62 6 -0.000002933 -0.000005030 -0.000007610 63 1 -0.000001677 -0.000000490 -0.000004199 64 1 -0.000002044 -0.000000234 -0.000003656 65 1 -0.000003184 0.000001790 -0.000007602 66 6 0.000001031 0.000053692 -0.000005263 67 6 0.000003179 -0.000002603 0.000010970 68 1 -0.000000625 -0.000003638 -0.000006919 69 1 -0.000007453 -0.000001467 -0.000003305 70 1 0.000000050 -0.000009263 -0.000000244 71 13 -0.000116109 -0.000077694 0.000103906 72 1 -0.000006404 -0.000004965 0.000006239 73 6 -0.000067924 -0.000084504 0.000089057 74 8 0.000071960 0.000128698 -0.000018747 75 8 0.000003153 -0.000003060 -0.000069113 76 6 -0.000013064 -0.000016772 0.000006070 77 1 -0.000000107 -0.000001071 0.000003592 78 1 0.000002992 -0.000006007 0.000010279 79 1 0.000006015 -0.000004771 0.000005981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137010 RMS 0.000029343 Leave Link 716 at Sat May 16 04:10:08 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060637 RMS 0.000012481 Search for a local minimum. Step number 23 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12481D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 DE= -4.17D-06 DEPred=-2.64D-06 R= 1.58D+00 SS= 1.41D+00 RLast= 3.21D-02 DXNew= 1.7859D+00 9.6385D-02 Trust test= 1.58D+00 RLast= 3.21D-02 DXMaxT set to 1.06D+00 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00038 0.00205 0.00339 0.00400 0.00502 Eigenvalues --- 0.00632 0.00657 0.00705 0.00724 0.00932 Eigenvalues --- 0.01009 0.01014 0.01203 0.01261 0.01418 Eigenvalues --- 0.01465 0.01511 0.01527 0.01555 0.01580 Eigenvalues --- 0.01601 0.01794 0.01846 0.01925 0.02041 Eigenvalues --- 0.02078 0.02110 0.02115 0.02141 0.02144 Eigenvalues --- 0.02162 0.02169 0.02173 0.02181 0.02216 Eigenvalues --- 0.02268 0.02304 0.02345 0.02462 0.02662 Eigenvalues --- 0.03070 0.03343 0.03698 0.03867 0.03985 Eigenvalues --- 0.04119 0.04240 0.04380 0.04468 0.04593 Eigenvalues --- 0.04699 0.04906 0.04978 0.05013 0.05180 Eigenvalues --- 0.05244 0.05285 0.05400 0.05538 0.05561 Eigenvalues --- 0.05616 0.05708 0.05775 0.05830 0.05870 Eigenvalues --- 0.05912 0.05984 0.06225 0.06293 0.06667 Eigenvalues --- 0.06881 0.07073 0.07080 0.07095 0.07098 Eigenvalues --- 0.07101 0.07120 0.07127 0.07142 0.07189 Eigenvalues --- 0.07235 0.07252 0.07296 0.07376 0.07475 Eigenvalues --- 0.07666 0.07827 0.08062 0.08643 0.08758 Eigenvalues --- 0.09047 0.09330 0.09550 0.09831 0.09957 Eigenvalues --- 0.10339 0.10371 0.10718 0.10755 0.11259 Eigenvalues --- 0.11617 0.12065 0.13033 0.13942 0.14684 Eigenvalues --- 0.15579 0.15982 0.15989 0.15996 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16007 0.16013 0.16017 0.16034 Eigenvalues --- 0.16061 0.16159 0.16278 0.16674 0.16889 Eigenvalues --- 0.18190 0.19456 0.19784 0.20307 0.22341 Eigenvalues --- 0.22498 0.23474 0.23478 0.23521 0.23606 Eigenvalues --- 0.24235 0.24740 0.24949 0.24994 0.24998 Eigenvalues --- 0.25006 0.25096 0.25166 0.25400 0.25718 Eigenvalues --- 0.25926 0.26359 0.26563 0.27425 0.27618 Eigenvalues --- 0.27891 0.28410 0.28793 0.29241 0.29462 Eigenvalues --- 0.29855 0.30597 0.30688 0.31156 0.31263 Eigenvalues --- 0.31297 0.31417 0.31429 0.31945 0.31978 Eigenvalues --- 0.32422 0.32779 0.33374 0.33684 0.33868 Eigenvalues --- 0.33928 0.33958 0.33980 0.34006 0.34036 Eigenvalues --- 0.34051 0.34067 0.34095 0.34113 0.34120 Eigenvalues --- 0.34144 0.34155 0.34181 0.34250 0.34289 Eigenvalues --- 0.34309 0.34314 0.34318 0.34334 0.34351 Eigenvalues --- 0.34413 0.34466 0.34504 0.34539 0.34632 Eigenvalues --- 0.34741 0.34804 0.34866 0.34867 0.34889 Eigenvalues --- 0.34904 0.34917 0.35140 0.37229 0.37237 Eigenvalues --- 0.37249 0.37397 0.39001 0.39349 0.40311 Eigenvalues --- 0.41538 0.41651 0.42080 0.42548 0.44021 Eigenvalues --- 0.44207 0.45125 0.45425 0.46537 0.46568 Eigenvalues --- 0.46851 0.47094 0.54062 0.56051 0.58934 Eigenvalues --- 0.86076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.25329700D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03180 0.12492 0.07288 -0.41300 0.18341 Iteration 1 RMS(Cart)= 0.00245727 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58744 0.00002 -0.00003 -0.00002 -0.00005 2.58739 R2 3.44201 -0.00005 0.00040 -0.00018 0.00022 3.44223 R3 2.81774 0.00001 -0.00006 0.00000 -0.00006 2.81768 R4 2.83639 -0.00003 0.00012 -0.00006 0.00006 2.83645 R5 2.83914 0.00000 -0.00006 0.00000 -0.00005 2.83909 R6 4.07784 0.00006 -0.00043 0.00062 0.00019 4.07803 R7 2.80201 0.00004 -0.00006 0.00013 0.00007 2.80208 R8 2.81048 -0.00003 0.00023 -0.00012 0.00011 2.81059 R9 2.81994 0.00005 -0.00016 0.00016 0.00000 2.81994 R10 4.29127 0.00004 -0.00002 0.00008 0.00006 4.29132 R11 2.50144 0.00000 0.00006 0.00000 0.00006 2.50150 R12 3.44439 -0.00004 0.00008 -0.00018 -0.00010 3.44429 R13 2.52431 -0.00001 0.00006 0.00004 0.00010 2.52440 R14 3.43991 0.00002 -0.00032 0.00002 -0.00030 3.43961 R15 2.67289 0.00001 -0.00003 -0.00002 -0.00006 2.67283 R16 2.66319 0.00000 0.00001 -0.00001 0.00000 2.66319 R17 2.62507 0.00000 0.00002 0.00000 0.00003 2.62509 R18 2.84237 0.00000 -0.00001 0.00001 0.00000 2.84236 R19 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R20 2.64426 0.00000 -0.00002 0.00000 -0.00002 2.64424 R21 2.62772 0.00000 0.00001 0.00001 0.00002 2.62774 R22 2.85221 0.00000 0.00000 0.00000 0.00000 2.85221 R23 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R24 2.64116 0.00000 -0.00001 0.00000 -0.00002 2.64115 R25 2.84935 0.00001 -0.00002 0.00003 0.00002 2.84937 R26 2.07275 0.00000 -0.00001 0.00000 0.00000 2.07274 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07186 0.00000 0.00000 0.00000 0.00000 2.07185 R29 2.89491 0.00002 0.00009 0.00000 0.00008 2.89499 R30 2.89765 0.00001 -0.00004 -0.00003 -0.00007 2.89758 R31 2.06457 0.00001 0.00001 -0.00001 0.00000 2.06457 R32 2.08408 0.00000 -0.00001 0.00001 0.00000 2.08409 R33 2.89525 0.00003 -0.00005 -0.00004 -0.00009 2.89516 R34 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 R35 2.07053 0.00000 0.00000 0.00000 0.00000 2.07052 R36 2.06921 0.00000 0.00000 -0.00001 0.00000 2.06921 R37 2.06659 0.00001 -0.00002 0.00002 0.00000 2.06658 R38 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 R39 2.06131 0.00000 0.00003 0.00000 0.00003 2.06134 R40 2.05398 0.00002 0.00005 0.00007 0.00012 2.05410 R41 2.91506 -0.00001 0.00010 0.00000 0.00011 2.91517 R42 4.05729 0.00000 0.00095 0.00068 0.00163 4.05892 R43 2.06501 0.00000 0.00000 0.00000 0.00000 2.06501 R44 2.06651 0.00001 -0.00003 0.00002 -0.00001 2.06651 R45 2.90413 0.00003 -0.00006 -0.00004 -0.00010 2.90403 R46 2.06732 0.00000 0.00001 0.00001 0.00003 2.06734 R47 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R48 2.05728 -0.00004 -0.00007 0.00002 -0.00004 2.05723 R49 2.06565 0.00000 0.00000 0.00001 0.00001 2.06566 R50 2.90845 0.00000 -0.00008 0.00004 -0.00004 2.90841 R51 2.06586 -0.00001 0.00001 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0.00000 0.00021 0.00018 0.00039 1.05468 D263 -0.10740 0.00000 -0.00031 -0.00049 -0.00080 -0.10820 D264 3.02538 0.00001 -0.00039 -0.00010 -0.00049 3.02490 D265 2.04822 0.00000 -0.00033 -0.00054 -0.00087 2.04736 D266 -1.10217 0.00000 -0.00041 -0.00015 -0.00056 -1.10273 D267 -2.18584 0.00000 -0.00034 -0.00053 -0.00087 -2.18672 D268 0.94694 0.00000 -0.00042 -0.00014 -0.00056 0.94638 D269 2.99458 0.00000 -0.00148 -0.00102 -0.00251 2.99207 D270 0.27393 -0.00001 -0.00009 -0.00064 -0.00073 0.27319 D271 -0.27629 0.00000 -0.00142 -0.00075 -0.00217 -0.27846 D272 -2.99694 -0.00001 -0.00003 -0.00037 -0.00040 -2.99734 D273 -1.66567 0.00000 -0.00133 -0.00072 -0.00205 -1.66772 D274 1.89686 -0.00001 0.00005 -0.00033 -0.00028 1.89659 D275 1.23472 -0.00002 -0.00144 -0.00106 -0.00251 1.23221 D276 -1.48593 -0.00003 -0.00005 -0.00068 -0.00073 -1.48666 D277 -2.36909 0.00003 0.00256 0.00204 0.00461 -2.36448 D278 -0.14999 0.00001 0.00023 0.00077 0.00100 -0.14899 D279 0.78171 0.00003 0.00264 0.00164 0.00428 0.78599 D280 3.00081 0.00001 0.00031 0.00036 0.00067 3.00148 D281 3.12303 -0.00001 0.00014 -0.00012 0.00001 3.12305 D282 -0.02767 0.00000 0.00006 0.00028 0.00034 -0.02734 D283 1.04718 0.00000 0.00049 0.00014 0.00063 1.04781 D284 3.13092 0.00000 0.00046 0.00012 0.00058 3.13150 D285 -1.06861 0.00000 0.00049 0.00008 0.00058 -1.06804 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.019958 0.001800 NO RMS Displacement 0.002458 0.001200 NO Predicted change in Energy=-7.725268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 04:10:09 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.42D-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 8 0 -1.328120 -0.117347 1.585358 2 7 0 1.093010 0.961547 -1.334000 3 7 0 -1.705112 1.275394 -1.014825 4 8 0 1.361010 -0.508499 0.957229 5 8 0 -0.654495 -1.358033 -0.751842 6 6 0 2.434207 -1.048704 0.401613 7 6 0 3.346933 -1.742010 1.230341 8 6 0 4.496190 -2.291338 0.676125 9 1 0 5.185924 -2.825232 1.328887 10 6 0 4.798759 -2.179763 -0.685480 11 6 0 3.898569 -1.484395 -1.485310 12 1 0 4.110316 -1.366301 -2.547745 13 6 0 2.722152 -0.930463 -0.972881 14 6 0 3.037570 -1.867817 2.696910 15 1 0 2.945520 -0.882184 3.169277 16 1 0 3.819098 -2.429074 3.218805 17 6 0 0.298490 1.626147 -2.406514 18 6 0 -0.979711 2.262056 -1.850874 19 1 0 2.079973 -2.378276 2.853383 20 6 0 6.046990 -2.803786 -1.260443 21 1 0 5.917301 -3.880615 -1.427173 22 1 0 6.902412 -2.681425 -0.586809 23 1 0 6.309670 -2.352735 -2.223007 24 6 0 1.774808 -0.239872 -1.921115 25 1 0 0.978387 -0.924682 -2.225562 26 1 0 2.327559 0.068719 -2.819179 27 6 0 2.130332 1.958779 -0.901976 28 1 0 3.069964 1.427175 -0.745887 29 1 0 1.839934 2.384973 0.054876 30 6 0 2.239782 3.037314 -1.999485 31 1 0 3.256354 3.106168 -2.394393 32 1 0 1.985131 4.020182 -1.593321 33 6 0 1.244643 2.618427 -3.093018 34 1 0 1.764068 2.121337 -3.917588 35 1 0 0.701903 3.466129 -3.521098 36 1 0 -0.003745 0.847571 -3.110843 37 1 0 -1.608446 2.521496 -2.719012 38 6 0 -0.846158 3.509202 -0.971118 39 1 0 0.048280 3.462176 -0.352323 40 1 0 -0.783573 4.412307 -1.583774 41 6 0 -2.099459 3.485142 -0.078154 42 1 0 -1.854558 3.747440 0.954473 43 1 0 -2.843795 4.207636 -0.423276 44 6 0 -2.662633 2.055074 -0.185777 45 1 0 -3.638216 2.069377 -0.686962 46 1 0 -2.790434 1.549928 0.771687 47 6 0 -2.438639 0.320875 -1.896663 48 1 0 -3.268467 0.858230 -2.377859 49 1 0 -1.744777 0.013614 -2.683904 50 6 0 -2.922910 -0.915192 -1.204374 51 6 0 -4.266020 -1.275600 -1.122488 52 1 0 -5.023574 -0.610462 -1.535825 53 6 0 -4.646849 -2.477055 -0.528256 54 6 0 -3.637601 -3.305724 -0.021342 55 1 0 -3.919289 -4.247438 0.448886 56 6 0 -2.287462 -2.970478 -0.079051 57 6 0 -1.929142 -1.751414 -0.680872 58 6 0 -6.096844 -2.886772 -0.431708 59 1 0 -6.282750 -3.832571 -0.954647 60 1 0 -6.754614 -2.129268 -0.869962 61 1 0 -6.403405 -3.030159 0.611344 62 6 0 -1.212529 -3.842039 0.509165 63 1 0 -0.668830 -3.302190 1.293334 64 1 0 -0.471832 -4.125764 -0.246956 65 1 0 -1.634603 -4.754721 0.941694 66 6 0 -1.145358 0.557595 2.762527 67 6 0 -0.473676 -0.291929 3.851245 68 1 0 -1.111367 -1.157999 4.047710 69 1 0 0.494829 -0.647267 3.488379 70 1 0 -0.340968 0.269353 4.782036 71 13 0 -0.172435 0.118398 0.197247 72 1 0 -2.101681 0.945096 3.159036 73 6 0 -0.293674 1.774224 2.445236 74 8 0 0.170419 1.902951 1.317330 75 8 0 -0.092996 2.652974 3.393916 76 6 0 0.735287 3.783909 3.077322 77 1 0 0.295912 4.349752 2.252863 78 1 0 0.762503 4.383333 3.984896 79 1 0 1.737437 3.445883 2.805632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243396 0.0923430 0.0798102 Leave Link 202 at Sat May 16 04:10:09 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5169.0558825501 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922245860 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.9636579641 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4533 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.37D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 344 GePol: Fraction of low-weight points (<1% of avg) = 7.59% GePol: Cavity surface area = 580.660 Ang**2 GePol: Cavity volume = 722.347 Ang**3 Leave Link 301 at Sat May 16 04:10:09 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 689 689 689 NAtAll= 79 79. Leave Link 302 at Sat May 16 04:10:11 2015, MaxMem= 5426380800 cpu: 21.2 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 04:10:11 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 04:10:13 2015, MaxMem= 5426380800 cpu: 24.5 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84657327273 DIIS: error= 2.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84657327273 IErMin= 1 ErrMin= 2.66D-04 ErrMax= 2.66D-04 EMaxC= 1.00D-01 BMatC= 2.49D-05 BMatP= 2.49D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.93D-03 OVMax= 9.96D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661826715 Delta-E= -0.000044994420 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84661826715 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 2.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D+00 0.121D+01 Coeff: -0.208D+00 0.121D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=3.44D-04 DE=-4.50D-05 OVMax= 3.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 1.00D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662116678 Delta-E= -0.000002899629 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662116678 IErMin= 3 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-01 0.121D+00 0.911D+00 Coeff: -0.327D-01 0.121D+00 0.911D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=6.38D-05 DE=-2.90D-06 OVMax= 6.97D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.89D-07 CP: 1.00D+00 1.18D+00 1.11D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662123546 Delta-E= -0.000000068687 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662123546 IErMin= 4 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 5.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.113D+00 0.475D+00 0.624D+00 Coeff: 0.129D-01-0.113D+00 0.475D+00 0.624D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=3.08D-05 DE=-6.87D-08 OVMax= 3.27D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.11D-07 CP: 1.00D+00 1.19D+00 1.21D+00 7.90D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662126833 Delta-E= -0.000000032869 Rises=F Damp=F DIIS: error= 7.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662126833 IErMin= 5 ErrMin= 7.59D-07 ErrMax= 7.59D-07 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 3.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-02-0.448D-01 0.740D-01 0.187D+00 0.777D+00 Coeff: 0.650D-02-0.448D-01 0.740D-01 0.187D+00 0.777D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=8.48D-06 DE=-3.29D-08 OVMax= 9.21D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.00D-08 CP: 1.00D+00 1.19D+00 1.24D+00 8.12D-01 9.96D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662127007 Delta-E= -0.000000001735 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662127007 IErMin= 6 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-03-0.289D-02-0.354D-01-0.113D-01 0.317D+00 0.732D+00 Coeff: 0.880D-03-0.289D-02-0.354D-01-0.113D-01 0.317D+00 0.732D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=4.04D-06 DE=-1.74D-09 OVMax= 4.42D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.19D+00 1.24D+00 8.31D-01 1.12D+00 CP: 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662127060 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84662127060 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-03 0.546D-02-0.240D-01-0.312D-01 0.766D-02 0.277D+00 Coeff-Com: 0.766D+00 Coeff: -0.605D-03 0.546D-02-0.240D-01-0.312D-01 0.766D-02 0.277D+00 Coeff: 0.766D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.46D-06 DE=-5.29D-10 OVMax= 2.05D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.00D-08 CP: 1.00D+00 1.19D+00 1.24D+00 8.32D-01 1.16D+00 CP: 1.12D+00 9.91D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662127054 Delta-E= 0.000000000054 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1895.84662127060 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 7.57D-12 BMatP= 3.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-03 0.292D-02-0.534D-02-0.125D-01-0.456D-01 0.136D-01 Coeff-Com: 0.352D+00 0.695D+00 Coeff: -0.405D-03 0.292D-02-0.534D-02-0.125D-01-0.456D-01 0.136D-01 Coeff: 0.352D+00 0.695D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.43D-09 MaxDP=6.21D-07 DE= 5.37D-11 OVMax= 9.27D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662127 A.U. after 8 cycles Convg = 0.8430D-08 -V/T = 2.0049 KE= 1.886556093277D+03 PE=-1.477267608910D+04 EE= 5.821309716594D+03 Leave Link 502 at Sat May 16 04:18:29 2015, MaxMem= 5426380800 cpu: 5900.0 (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 = 226 Leave Link 701 at Sat May 16 04:19:00 2015, MaxMem= 5426380800 cpu: 370.1 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 04:19:00 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 Sat May 16 04:25:14 2015, MaxMem= 5426380800 cpu: 4487.6 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.47516633D-01 4.41273828D+00-7.54196315D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000099997 -0.000058015 -0.000078426 2 7 0.000110029 -0.000061143 -0.000010828 3 7 -0.000031103 0.000091497 0.000118986 4 8 -0.000043204 -0.000009554 -0.000083045 5 8 -0.000048278 -0.000042562 -0.000031172 6 6 0.000004087 0.000017407 0.000018851 7 6 0.000021501 -0.000012174 -0.000001430 8 6 -0.000006610 0.000000110 0.000005801 9 1 -0.000001306 -0.000003018 -0.000003692 10 6 -0.000003768 0.000006638 -0.000006796 11 6 0.000006443 -0.000007440 -0.000002117 12 1 0.000000120 0.000002101 -0.000000090 13 6 0.000002826 -0.000011063 0.000007137 14 6 -0.000000557 -0.000006275 -0.000003882 15 1 -0.000000375 -0.000002149 -0.000001652 16 1 -0.000001497 -0.000004087 -0.000003016 17 6 -0.000065207 0.000007002 0.000018047 18 6 0.000045952 -0.000004965 -0.000035778 19 1 -0.000000410 -0.000004525 -0.000003864 20 6 0.000001266 0.000002752 -0.000005243 21 1 -0.000002397 0.000000226 -0.000005441 22 1 -0.000002193 -0.000004695 -0.000000497 23 1 0.000001140 0.000002019 -0.000000141 24 6 -0.000037225 0.000056410 0.000016868 25 1 0.000002130 -0.000008468 -0.000007748 26 1 0.000001426 -0.000002568 -0.000006297 27 6 0.000147551 0.000107513 -0.000009900 28 1 -0.000009914 0.000000410 0.000006218 29 1 -0.000099997 -0.000076217 -0.000033467 30 6 -0.000021459 -0.000037296 0.000028696 31 1 0.000001072 -0.000002542 0.000000786 32 1 0.000023838 0.000010009 0.000011038 33 6 0.000002489 -0.000014225 -0.000006861 34 1 -0.000004476 0.000015552 -0.000001119 35 1 -0.000001876 0.000005862 0.000010724 36 1 0.000001121 -0.000006930 -0.000000256 37 1 -0.000002590 -0.000008340 -0.000001424 38 6 0.000006678 -0.000002624 -0.000007391 39 1 -0.000017842 0.000018549 0.000025715 40 1 -0.000007460 -0.000005410 0.000003695 41 6 -0.000009833 0.000029798 0.000018275 42 1 -0.000003815 0.000002662 0.000002062 43 1 -0.000000228 -0.000000731 0.000009808 44 6 0.000031505 -0.000045220 -0.000075012 45 1 0.000001433 0.000007130 0.000011873 46 1 -0.000004164 0.000005440 0.000016204 47 6 -0.000033505 -0.000033212 -0.000048323 48 1 0.000011872 0.000008100 0.000005087 49 1 0.000021153 0.000011739 0.000003338 50 6 0.000008051 0.000018074 -0.000001070 51 6 -0.000006375 -0.000021548 -0.000017415 52 1 0.000001498 0.000007289 0.000001308 53 6 -0.000005185 0.000014066 0.000001716 54 6 0.000009514 -0.000000604 0.000010109 55 1 -0.000002035 0.000002614 -0.000003573 56 6 -0.000004870 -0.000014260 -0.000014269 57 6 0.000041578 0.000043049 -0.000003494 58 6 -0.000005264 0.000012761 0.000002974 59 1 -0.000007495 0.000006844 -0.000020317 60 1 0.000001986 0.000006330 0.000004515 61 1 0.000005537 -0.000013525 -0.000010726 62 6 -0.000005044 -0.000001876 -0.000004620 63 1 -0.000000252 -0.000001398 -0.000004430 64 1 -0.000000964 -0.000000341 -0.000003784 65 1 -0.000002917 0.000001308 -0.000007134 66 6 -0.000002926 0.000055459 -0.000010858 67 6 0.000007894 0.000001337 0.000019186 68 1 -0.000001717 -0.000001515 -0.000008712 69 1 -0.000007749 -0.000000402 -0.000004827 70 1 -0.000000751 -0.000011048 -0.000002654 71 13 -0.000123824 -0.000018243 0.000176565 72 1 -0.000011993 -0.000003181 0.000011817 73 6 -0.000031459 -0.000080534 0.000129718 74 8 0.000070032 0.000100413 -0.000055269 75 8 -0.000002349 -0.000004750 -0.000072663 76 6 -0.000011425 -0.000013080 0.000006486 77 1 0.000000597 -0.000003953 0.000003647 78 1 0.000000163 -0.000007013 0.000008060 79 1 0.000003400 -0.000005751 0.000005414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176565 RMS 0.000033539 Leave Link 716 at Sat May 16 04:25:14 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085731 RMS 0.000011925 Search for a local minimum. Step number 24 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11925D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 DE= 4.69D-07 DEPred=-7.73D-07 R=-6.07D-01 Trust test=-6.07D-01 RLast= 3.48D-02 DXMaxT set to 5.31D-01 ITU= -1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00047 0.00148 0.00318 0.00401 0.00486 Eigenvalues --- 0.00632 0.00658 0.00700 0.00718 0.00940 Eigenvalues --- 0.01008 0.01018 0.01200 0.01255 0.01421 Eigenvalues --- 0.01466 0.01512 0.01527 0.01548 0.01580 Eigenvalues --- 0.01600 0.01794 0.01883 0.01932 0.02062 Eigenvalues --- 0.02080 0.02105 0.02123 0.02142 0.02145 Eigenvalues --- 0.02162 0.02170 0.02175 0.02182 0.02235 Eigenvalues --- 0.02270 0.02306 0.02341 0.02468 0.02653 Eigenvalues --- 0.03074 0.03345 0.03659 0.03840 0.03988 Eigenvalues --- 0.04095 0.04248 0.04374 0.04474 0.04607 Eigenvalues --- 0.04674 0.04936 0.04959 0.05024 0.05183 Eigenvalues --- 0.05234 0.05253 0.05401 0.05538 0.05562 Eigenvalues --- 0.05618 0.05698 0.05744 0.05814 0.05866 Eigenvalues --- 0.05930 0.05984 0.06211 0.06234 0.06673 Eigenvalues --- 0.06903 0.07072 0.07080 0.07096 0.07099 Eigenvalues --- 0.07101 0.07120 0.07127 0.07143 0.07192 Eigenvalues --- 0.07235 0.07248 0.07296 0.07455 0.07503 Eigenvalues --- 0.07668 0.07840 0.08064 0.08649 0.08791 Eigenvalues --- 0.08923 0.09345 0.09556 0.09663 0.10035 Eigenvalues --- 0.10333 0.10355 0.10732 0.10756 0.11187 Eigenvalues --- 0.11593 0.12118 0.12930 0.13958 0.14700 Eigenvalues --- 0.15594 0.15981 0.15992 0.15995 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16009 0.16013 0.16022 0.16030 Eigenvalues --- 0.16066 0.16163 0.16293 0.16652 0.16893 Eigenvalues --- 0.18259 0.19456 0.19773 0.20346 0.22248 Eigenvalues --- 0.22577 0.23473 0.23478 0.23525 0.23608 Eigenvalues --- 0.24246 0.24755 0.24973 0.24994 0.25002 Eigenvalues --- 0.25009 0.25097 0.25203 0.25246 0.25754 Eigenvalues --- 0.25962 0.26293 0.26690 0.27461 0.27604 Eigenvalues --- 0.27826 0.28554 0.28833 0.29402 0.29507 Eigenvalues --- 0.29858 0.30595 0.30765 0.31086 0.31267 Eigenvalues --- 0.31415 0.31429 0.31509 0.31946 0.31979 Eigenvalues --- 0.32388 0.32631 0.33378 0.33679 0.33928 Eigenvalues --- 0.33943 0.33973 0.33981 0.34020 0.34029 Eigenvalues --- 0.34052 0.34070 0.34105 0.34113 0.34143 Eigenvalues --- 0.34152 0.34169 0.34181 0.34250 0.34289 Eigenvalues --- 0.34309 0.34315 0.34318 0.34340 0.34350 Eigenvalues --- 0.34415 0.34468 0.34503 0.34539 0.34625 Eigenvalues --- 0.34741 0.34814 0.34866 0.34887 0.34890 Eigenvalues --- 0.34904 0.34917 0.35167 0.37231 0.37248 Eigenvalues --- 0.37252 0.37362 0.39002 0.39354 0.40315 Eigenvalues --- 0.41542 0.41652 0.42082 0.42611 0.44061 Eigenvalues --- 0.44196 0.45152 0.45446 0.46540 0.46575 Eigenvalues --- 0.46850 0.47112 0.54480 0.55832 0.58953 Eigenvalues --- 0.85839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.05000513D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.02682 -0.88803 -0.53404 0.22979 0.16546 Iteration 1 RMS(Cart)= 0.00188921 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58739 0.00004 -0.00002 0.00005 0.00003 2.58742 R2 3.44223 -0.00009 0.00002 -0.00019 -0.00018 3.44205 R3 2.81768 0.00001 -0.00020 0.00007 -0.00012 2.81756 R4 2.83645 -0.00003 0.00002 -0.00005 -0.00004 2.83641 R5 2.83909 0.00003 -0.00028 0.00007 -0.00020 2.83889 R6 4.07803 0.00005 0.00097 0.00011 0.00109 4.07912 R7 2.80208 0.00001 0.00004 -0.00003 0.00001 2.80209 R8 2.81059 -0.00004 0.00003 -0.00007 -0.00004 2.81055 R9 2.81994 0.00004 0.00011 -0.00001 0.00010 2.82004 R10 4.29132 0.00004 0.00027 0.00034 0.00060 4.29193 R11 2.50150 0.00000 -0.00001 0.00004 0.00002 2.50153 R12 3.44429 -0.00004 -0.00031 -0.00009 -0.00040 3.44389 R13 2.52440 -0.00004 0.00017 -0.00008 0.00010 2.52450 R14 3.43961 0.00004 -0.00008 -0.00008 -0.00016 3.43946 R15 2.67283 0.00002 -0.00010 0.00004 -0.00006 2.67277 R16 2.66319 0.00000 0.00000 0.00000 0.00000 2.66319 R17 2.62509 -0.00001 0.00005 -0.00001 0.00004 2.62513 R18 2.84236 0.00000 0.00000 -0.00001 -0.00001 2.84236 R19 2.05874 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64424 0.00000 -0.00004 0.00000 -0.00003 2.64421 R21 2.62774 -0.00001 0.00006 -0.00002 0.00004 2.62778 R22 2.85221 0.00000 0.00001 0.00000 0.00001 2.85222 R23 2.05933 0.00000 0.00000 0.00000 0.00000 2.05932 R24 2.64115 0.00000 -0.00003 0.00000 -0.00003 2.64111 R25 2.84937 0.00001 0.00001 -0.00001 0.00000 2.84937 R26 2.07274 0.00000 0.00000 0.00001 0.00001 2.07275 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07185 0.00000 0.00000 -0.00001 -0.00001 2.07185 R29 2.89499 -0.00001 0.00006 -0.00007 -0.00001 2.89498 R30 2.89758 0.00001 -0.00001 0.00005 0.00003 2.89761 R31 2.06457 0.00001 0.00001 0.00001 0.00002 2.06459 R32 2.08409 0.00000 0.00001 0.00001 0.00002 2.08410 R33 2.89516 0.00003 -0.00001 -0.00004 -0.00005 2.89511 R34 2.07369 0.00000 0.00000 0.00000 0.00000 2.07369 R35 2.07052 0.00000 0.00000 0.00000 -0.00001 2.07052 R36 2.06921 0.00000 -0.00001 0.00000 0.00000 2.06921 R37 2.06658 0.00001 0.00003 0.00000 0.00003 2.06662 R38 2.07636 0.00000 -0.00001 0.00002 0.00001 2.07637 R39 2.06134 -0.00001 -0.00001 -0.00001 -0.00002 2.06132 R40 2.05410 -0.00001 0.00007 -0.00008 -0.00001 2.05409 R41 2.91517 -0.00004 0.00011 -0.00015 -0.00004 2.91513 R42 4.05892 -0.00001 0.00068 -0.00004 0.00063 4.05955 R43 2.06501 0.00000 -0.00001 0.00002 0.00001 2.06502 R44 2.06651 0.00001 0.00003 -0.00001 0.00002 2.06652 R45 2.90403 0.00002 0.00006 0.00003 0.00009 2.90411 R46 2.06734 0.00000 0.00001 -0.00002 -0.00001 2.06733 R47 2.06700 0.00000 -0.00001 0.00002 0.00001 2.06701 R48 2.05723 -0.00001 0.00004 0.00001 0.00006 2.05729 R49 2.06566 -0.00001 0.00001 -0.00002 -0.00001 2.06565 R50 2.90841 0.00000 0.00006 0.00002 0.00008 2.90849 R51 2.06586 0.00000 -0.00003 0.00002 -0.00001 2.06585 R52 2.06590 0.00000 -0.00003 0.00003 0.00000 2.06590 R53 2.91155 0.00001 -0.00002 0.00007 0.00005 2.91161 R54 2.07281 0.00000 0.00000 -0.00003 -0.00003 2.07278 R55 2.05993 0.00001 0.00007 -0.00002 0.00005 2.05997 R56 2.07777 -0.00001 0.00000 0.00000 0.00000 2.07777 R57 2.06630 0.00001 -0.00002 0.00001 -0.00001 2.06629 R58 2.82932 -0.00001 -0.00009 0.00005 -0.00004 2.82928 R59 2.63245 0.00001 -0.00001 0.00001 0.00001 2.63246 R60 2.64622 0.00000 -0.00007 0.00003 -0.00003 2.64619 R61 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R62 2.63319 -0.00001 0.00001 -0.00001 0.00000 2.63319 R63 2.64713 0.00001 -0.00001 0.00002 0.00000 2.64713 R64 2.85322 0.00000 0.00001 -0.00001 0.00001 2.85323 R65 2.05910 0.00000 0.00000 0.00000 0.00000 2.05909 R66 2.63113 0.00000 0.00002 -0.00002 0.00001 2.63114 R67 2.65686 0.00002 -0.00003 0.00000 -0.00002 2.65684 R68 2.84157 0.00000 -0.00001 0.00000 0.00000 2.84157 R69 2.07230 0.00001 0.00003 0.00003 0.00006 2.07236 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0.00035 0.00131 -0.14768 D279 0.78599 0.00002 0.00109 0.00048 0.00157 0.78756 D280 3.00148 0.00001 0.00067 0.00092 0.00158 3.00307 D281 3.12305 0.00000 -0.00025 0.00047 0.00022 3.12327 D282 -0.02734 0.00000 0.00004 -0.00009 -0.00005 -0.02738 D283 1.04781 0.00000 0.00021 0.00033 0.00054 1.04835 D284 3.13150 0.00000 0.00021 0.00030 0.00051 3.13200 D285 -1.06804 0.00000 0.00015 0.00034 0.00049 -1.06755 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.016623 0.001800 NO RMS Displacement 0.001889 0.001200 NO Predicted change in Energy=-4.992019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 04:25:15 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.34D-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 8 0 -1.327568 -0.119551 1.585486 2 7 0 1.093649 0.961429 -1.333738 3 7 0 -1.704808 1.274255 -1.015286 4 8 0 1.361642 -0.508095 0.957427 5 8 0 -0.653738 -1.359076 -0.751951 6 6 0 2.435389 -1.047791 0.402349 7 6 0 3.348309 -1.740232 1.231533 8 6 0 4.498080 -2.288989 0.677769 9 1 0 5.187963 -2.822265 1.330875 10 6 0 4.800946 -2.177583 -0.683766 11 6 0 3.900562 -1.482944 -1.484046 12 1 0 4.112579 -1.364939 -2.546435 13 6 0 2.723672 -0.929630 -0.972081 14 6 0 3.038666 -1.865749 2.698063 15 1 0 2.946065 -0.879998 3.170088 16 1 0 3.820346 -2.426467 3.220309 17 6 0 0.299117 1.625615 -2.406412 18 6 0 -0.979514 2.261072 -1.851259 19 1 0 2.081264 -2.376579 2.854489 20 6 0 6.049683 -2.801037 -1.258259 21 1 0 5.920211 -3.877750 -1.425908 22 1 0 6.904547 -2.679122 -0.583842 23 1 0 6.313077 -2.349226 -2.220270 24 6 0 1.776154 -0.239682 -1.920609 25 1 0 0.980158 -0.924953 -2.225191 26 1 0 2.328948 0.069044 -2.818605 27 6 0 2.130112 1.959210 -0.901295 28 1 0 3.069749 1.428113 -0.743592 29 1 0 1.838130 2.385859 0.054864 30 6 0 2.240394 3.037037 -1.999387 31 1 0 3.257028 3.104881 -2.394324 32 1 0 1.986609 4.020348 -1.593730 33 6 0 1.244976 2.618292 -3.092785 34 1 0 1.764246 2.121636 -3.917707 35 1 0 0.701971 3.466043 -3.520444 36 1 0 -0.002696 0.846892 -3.110775 37 1 0 -1.608062 2.519928 -2.719717 38 6 0 -0.847101 3.508607 -0.971928 39 1 0 0.047097 3.462450 -0.352667 40 1 0 -0.784821 4.411475 -1.584959 41 6 0 -2.100897 3.484148 -0.079601 42 1 0 -1.856708 3.747197 0.953000 43 1 0 -2.845584 4.205919 -0.425474 44 6 0 -2.662996 2.053590 -0.186726 45 1 0 -3.638548 2.066964 -0.687965 46 1 0 -2.790614 1.548820 0.770989 47 6 0 -2.437586 0.319478 -1.897552 48 1 0 -3.267170 0.856673 -2.379348 49 1 0 -1.743084 0.012321 -2.684264 50 6 0 -2.922037 -0.916584 -1.205427 51 6 0 -4.265162 -1.276984 -1.123691 52 1 0 -5.022673 -0.611951 -1.537273 53 6 0 -4.646076 -2.478221 -0.529075 54 6 0 -3.636932 -3.306687 -0.021620 55 1 0 -3.918736 -4.248135 0.449068 56 6 0 -2.286774 -2.971487 -0.079236 57 6 0 -1.928414 -1.752613 -0.681389 58 6 0 -6.096049 -2.888174 -0.433156 59 1 0 -6.283407 -3.829655 -0.963384 60 1 0 -6.754361 -2.126930 -0.864048 61 1 0 -6.400564 -3.039883 0.609291 62 6 0 -1.211981 -3.842745 0.509677 63 1 0 -0.668419 -3.302438 1.293621 64 1 0 -0.471175 -4.126949 -0.246154 65 1 0 -1.634184 -4.755156 0.942641 66 6 0 -1.146602 0.556606 2.762251 67 6 0 -0.473578 -0.290844 3.851787 68 1 0 -1.109385 -1.158291 4.048269 69 1 0 0.495918 -0.644168 3.489599 70 1 0 -0.342634 0.271154 4.782396 71 13 0 -0.172182 0.117232 0.197424 72 1 0 -2.103825 0.942456 3.158181 73 6 0 -0.296963 1.774497 2.444664 74 8 0 0.168288 1.903174 1.317202 75 8 0 -0.099409 2.654694 3.392650 76 6 0 0.726744 3.787131 3.076042 77 1 0 0.286901 4.351496 2.250811 78 1 0 0.751863 4.387241 3.983235 79 1 0 1.729889 3.451115 2.805505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243448 0.0923273 0.0797978 Leave Link 202 at Sat May 16 04:25:16 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.8914556757 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922249617 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.7992307140 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4526 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.17D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 342 GePol: Fraction of low-weight points (<1% of avg) = 7.56% GePol: Cavity surface area = 580.633 Ang**2 GePol: Cavity volume = 722.373 Ang**3 Leave Link 301 at Sat May 16 04:25:16 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 04:25:17 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 04:25:18 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 04:25:20 2015, MaxMem= 5426380800 cpu: 24.5 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84659190344 DIIS: error= 2.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84659190344 IErMin= 1 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.55D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.44D-03 OVMax= 8.34D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.87D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661986372 Delta-E= -0.000027960272 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84661986372 IErMin= 2 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.55D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D+00 0.121D+01 Coeff: -0.205D+00 0.121D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=2.86D-04 DE=-2.80D-05 OVMax= 2.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.83D-06 CP: 1.00D+00 1.19D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662167162 Delta-E= -0.000001807904 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662167162 IErMin= 3 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 9.05D-08 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-01 0.359D+00 0.715D+00 Coeff: -0.737D-01 0.359D+00 0.715D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.20D-07 MaxDP=5.47D-05 DE=-1.81D-06 OVMax= 5.31D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.43D-07 CP: 1.00D+00 1.20D+00 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662174560 Delta-E= -0.000000073984 Rises=F Damp=F DIIS: error= 4.14D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662174560 IErMin= 4 ErrMin= 4.14D-06 ErrMax= 4.14D-06 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 9.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-01-0.101D+00 0.375D+00 0.716D+00 Coeff: 0.103D-01-0.101D+00 0.375D+00 0.716D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=4.57D-05 DE=-7.40D-08 OVMax= 2.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.20D+00 1.15D+00 8.79D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662177738 Delta-E= -0.000000031773 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662177738 IErMin= 5 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.757D-02-0.547D-01 0.785D-01 0.222D+00 0.746D+00 Coeff: 0.757D-02-0.547D-01 0.785D-01 0.222D+00 0.746D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.09D-05 DE=-3.18D-08 OVMax= 8.42D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 1.00D+00 1.20D+00 1.18D+00 8.96D-01 9.88D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662177896 Delta-E= -0.000000001585 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662177896 IErMin= 6 ErrMin= 7.07D-07 ErrMax= 7.07D-07 EMaxC= 1.00D-01 BMatC= 3.66D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-02-0.117D-01-0.196D-01-0.253D-02 0.371D+00 0.661D+00 Coeff: 0.218D-02-0.117D-01-0.196D-01-0.253D-02 0.371D+00 0.661D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=2.41D-06 DE=-1.59D-09 OVMax= 4.22D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.60D-08 CP: 1.00D+00 1.20D+00 1.19D+00 9.15D-01 1.06D+00 CP: 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662177925 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84662177925 IErMin= 7 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 3.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-03 0.542D-02-0.187D-01-0.368D-01-0.607D-02 0.206D+00 Coeff-Com: 0.851D+00 Coeff: -0.559D-03 0.542D-02-0.187D-01-0.368D-01-0.607D-02 0.206D+00 Coeff: 0.851D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=1.77D-06 DE=-2.92D-10 OVMax= 2.58D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.20D+00 1.19D+00 9.21D-01 1.11D+00 CP: 1.17D+00 1.10D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662177931 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 6.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84662177931 IErMin= 8 ErrMin= 6.93D-08 ErrMax= 6.93D-08 EMaxC= 1.00D-01 BMatC= 5.93D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-03 0.395D-02-0.449D-02-0.143D-01-0.576D-01-0.165D-01 Coeff-Com: 0.336D+00 0.754D+00 Coeff: -0.546D-03 0.395D-02-0.449D-02-0.143D-01-0.576D-01-0.165D-01 Coeff: 0.336D+00 0.754D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.38D-09 MaxDP=6.87D-07 DE=-5.37D-11 OVMax= 9.98D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662178 A.U. after 8 cycles Convg = 0.9380D-08 -V/T = 2.0049 KE= 1.886555686247D+03 PE=-1.477234580862D+04 EE= 5.821144269879D+03 Leave Link 502 at Sat May 16 04:33:33 2015, MaxMem= 5426380800 cpu: 5872.6 (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 = 226 Leave Link 701 at Sat May 16 04:34:04 2015, MaxMem= 5426380800 cpu: 369.5 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 04:34:04 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 Sat May 16 04:40:18 2015, MaxMem= 5426380800 cpu: 4485.0 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.43031414D-01 4.41251656D+00-7.54703854D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000079969 -0.000012394 -0.000074291 2 7 0.000051747 -0.000114951 -0.000020026 3 7 -0.000041048 0.000056519 0.000074282 4 8 -0.000029282 -0.000045197 -0.000047556 5 8 -0.000045154 -0.000052369 -0.000037519 6 6 -0.000001362 0.000037760 0.000006362 7 6 0.000027589 -0.000019279 -0.000002478 8 6 -0.000015510 0.000001222 0.000014207 9 1 0.000000513 -0.000002242 -0.000004176 10 6 -0.000003878 0.000010554 -0.000017773 11 6 0.000013576 -0.000011647 -0.000000753 12 1 -0.000001146 0.000002082 -0.000000848 13 6 0.000000357 -0.000015254 0.000008502 14 6 -0.000002252 -0.000003212 -0.000001751 15 1 0.000000296 -0.000003899 -0.000001900 16 1 -0.000001897 -0.000004644 -0.000002887 17 6 -0.000062607 0.000023724 0.000014161 18 6 0.000031133 -0.000009965 -0.000029727 19 1 -0.000001359 -0.000004458 -0.000003657 20 6 -0.000000560 0.000002605 -0.000000213 21 1 -0.000002210 0.000000026 -0.000006278 22 1 -0.000001911 -0.000004107 -0.000001057 23 1 0.000001906 0.000001817 -0.000001871 24 6 -0.000028555 0.000060753 0.000014784 25 1 0.000003823 -0.000003780 -0.000000006 26 1 0.000001248 -0.000000265 -0.000008291 27 6 0.000112797 0.000102279 0.000021946 28 1 -0.000008065 -0.000004805 0.000006931 29 1 -0.000076425 -0.000058662 -0.000021648 30 6 -0.000019866 -0.000026245 0.000026185 31 1 -0.000002108 -0.000006493 -0.000002123 32 1 0.000009863 0.000005892 0.000011702 33 6 0.000008069 -0.000000713 -0.000017484 34 1 -0.000001558 0.000010788 0.000001148 35 1 -0.000001157 0.000004812 0.000014008 36 1 0.000014351 -0.000003671 0.000003804 37 1 -0.000000817 -0.000005707 0.000001530 38 6 0.000013621 0.000007016 0.000010783 39 1 -0.000018898 0.000015464 0.000007097 40 1 -0.000006754 -0.000000270 0.000006782 41 6 0.000009494 0.000020835 0.000004665 42 1 -0.000005303 -0.000000685 0.000006748 43 1 0.000003079 0.000002530 0.000004818 44 6 0.000042786 -0.000042586 -0.000043797 45 1 -0.000002594 0.000004300 0.000008270 46 1 -0.000005951 0.000006676 0.000007284 47 6 -0.000026412 -0.000024844 -0.000031663 48 1 0.000006554 0.000002891 0.000006189 49 1 0.000007417 0.000005727 0.000002809 50 6 -0.000001419 0.000014250 0.000005371 51 6 -0.000006508 -0.000019537 -0.000011502 52 1 0.000003091 0.000007935 -0.000000797 53 6 -0.000010805 0.000014014 -0.000004133 54 6 0.000013065 -0.000000361 0.000008636 55 1 -0.000001883 0.000001545 -0.000005192 56 6 -0.000021807 -0.000016953 -0.000013219 57 6 0.000086180 0.000045344 -0.000000253 58 6 -0.000000353 0.000008120 -0.000001349 59 1 -0.000006690 0.000005878 -0.000014185 60 1 0.000000167 0.000006029 0.000004990 61 1 0.000003689 -0.000009122 -0.000010082 62 6 -0.000006564 0.000004439 -0.000005499 63 1 0.000001137 -0.000003813 -0.000004368 64 1 0.000000603 -0.000000013 -0.000004577 65 1 -0.000002082 -0.000000030 -0.000006138 66 6 -0.000003297 0.000016225 -0.000011134 67 6 0.000005328 -0.000008288 0.000011907 68 1 -0.000000066 -0.000005135 -0.000004154 69 1 -0.000004151 -0.000005897 -0.000003169 70 1 -0.000003388 -0.000007581 -0.000005979 71 13 -0.000098088 0.000072019 0.000154772 72 1 -0.000005762 0.000002059 0.000005541 73 6 -0.000020773 0.000008444 0.000064742 74 8 0.000052459 0.000007508 -0.000044307 75 8 0.000002389 -0.000020636 -0.000027256 76 6 0.000001939 -0.000005159 0.000004603 77 1 0.000000361 -0.000005979 0.000003790 78 1 -0.000001836 -0.000006545 0.000003656 79 1 -0.000000483 -0.000002691 0.000004058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154772 RMS 0.000027233 Leave Link 716 at Sat May 16 04:40:18 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090494 RMS 0.000009155 Search for a local minimum. Step number 25 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91548D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 DE= -5.09D-07 DEPred=-4.99D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.47D-02 DXMaxT set to 5.31D-01 ITU= 0 -1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00045 0.00097 0.00300 0.00401 0.00498 Eigenvalues --- 0.00633 0.00660 0.00689 0.00716 0.00939 Eigenvalues --- 0.01015 0.01018 0.01211 0.01247 0.01397 Eigenvalues --- 0.01466 0.01512 0.01526 0.01542 0.01580 Eigenvalues --- 0.01600 0.01797 0.01851 0.01935 0.02071 Eigenvalues --- 0.02090 0.02121 0.02125 0.02143 0.02161 Eigenvalues --- 0.02170 0.02172 0.02179 0.02206 0.02229 Eigenvalues --- 0.02272 0.02315 0.02346 0.02497 0.02681 Eigenvalues --- 0.03105 0.03318 0.03617 0.03869 0.03997 Eigenvalues --- 0.04056 0.04252 0.04369 0.04475 0.04615 Eigenvalues --- 0.04706 0.04900 0.04938 0.05043 0.05127 Eigenvalues --- 0.05187 0.05252 0.05401 0.05532 0.05557 Eigenvalues --- 0.05574 0.05623 0.05730 0.05802 0.05889 Eigenvalues --- 0.05918 0.05983 0.06113 0.06238 0.06676 Eigenvalues --- 0.06862 0.07073 0.07080 0.07097 0.07100 Eigenvalues --- 0.07111 0.07123 0.07126 0.07152 0.07195 Eigenvalues --- 0.07236 0.07246 0.07296 0.07455 0.07495 Eigenvalues --- 0.07639 0.07796 0.08033 0.08339 0.08749 Eigenvalues --- 0.08905 0.09420 0.09498 0.09706 0.10070 Eigenvalues --- 0.10334 0.10353 0.10735 0.10757 0.11030 Eigenvalues --- 0.11612 0.12146 0.12857 0.13964 0.14735 Eigenvalues --- 0.15593 0.15981 0.15989 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16009 0.16011 0.16017 0.16043 Eigenvalues --- 0.16061 0.16149 0.16302 0.16736 0.16879 Eigenvalues --- 0.18079 0.19454 0.19878 0.20417 0.22169 Eigenvalues --- 0.22550 0.23474 0.23478 0.23525 0.23600 Eigenvalues --- 0.24239 0.24792 0.24831 0.24995 0.25003 Eigenvalues --- 0.25007 0.25057 0.25120 0.25227 0.25765 Eigenvalues --- 0.25947 0.26201 0.26707 0.27447 0.27474 Eigenvalues --- 0.27659 0.28458 0.28886 0.29173 0.29499 Eigenvalues --- 0.29857 0.30582 0.30826 0.31058 0.31253 Eigenvalues --- 0.31409 0.31424 0.31445 0.31946 0.31980 Eigenvalues --- 0.32300 0.32673 0.33382 0.33678 0.33928 Eigenvalues --- 0.33960 0.33980 0.33986 0.34026 0.34045 Eigenvalues --- 0.34061 0.34077 0.34111 0.34113 0.34142 Eigenvalues --- 0.34153 0.34181 0.34244 0.34259 0.34289 Eigenvalues --- 0.34309 0.34314 0.34318 0.34347 0.34386 Eigenvalues --- 0.34417 0.34470 0.34526 0.34541 0.34623 Eigenvalues --- 0.34765 0.34827 0.34866 0.34889 0.34904 Eigenvalues --- 0.34916 0.34955 0.35321 0.37227 0.37234 Eigenvalues --- 0.37251 0.37380 0.39001 0.39398 0.40334 Eigenvalues --- 0.41563 0.41656 0.42061 0.42520 0.44032 Eigenvalues --- 0.44188 0.45171 0.45441 0.46531 0.46583 Eigenvalues --- 0.46852 0.47136 0.54468 0.55607 0.58922 Eigenvalues --- 0.85594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.39174449D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.09594 -1.12640 -0.14710 0.21961 -0.04204 Iteration 1 RMS(Cart)= 0.00209841 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58742 0.00001 0.00006 -0.00003 0.00003 2.58745 R2 3.44205 -0.00009 -0.00040 -0.00013 -0.00052 3.44153 R3 2.81756 0.00002 -0.00004 0.00001 -0.00003 2.81754 R4 2.83641 -0.00004 -0.00015 -0.00008 -0.00023 2.83619 R5 2.83889 0.00003 -0.00005 0.00000 -0.00005 2.83884 R6 4.07912 0.00001 0.00120 -0.00006 0.00114 4.08026 R7 2.80209 0.00001 0.00006 0.00000 0.00006 2.80215 R8 2.81055 -0.00004 -0.00017 -0.00001 -0.00018 2.81037 R9 2.82004 0.00003 0.00017 0.00002 0.00019 2.82023 R10 4.29193 0.00001 0.00047 0.00000 0.00047 4.29240 R11 2.50153 0.00000 0.00002 -0.00001 0.00001 2.50153 R12 3.44389 -0.00001 -0.00039 0.00002 -0.00038 3.44352 R13 2.52450 -0.00005 -0.00001 -0.00005 -0.00006 2.52444 R14 3.43946 0.00004 0.00004 0.00003 0.00007 3.43953 R15 2.67277 0.00002 -0.00001 0.00000 -0.00001 2.67276 R16 2.66319 0.00000 -0.00001 0.00000 -0.00001 2.66318 R17 2.62513 -0.00001 0.00001 -0.00001 0.00000 2.62513 R18 2.84236 0.00000 -0.00001 0.00001 0.00000 2.84236 R19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64421 0.00001 -0.00001 0.00001 0.00000 2.64421 R21 2.62778 -0.00001 0.00001 0.00000 0.00001 2.62779 R22 2.85222 0.00000 0.00001 0.00000 0.00000 2.85223 R23 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R24 2.64111 0.00001 -0.00002 0.00001 -0.00001 2.64111 R25 2.84937 0.00001 0.00002 0.00002 0.00004 2.84941 R26 2.07275 0.00000 0.00001 0.00000 0.00001 2.07276 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07185 0.00000 -0.00001 0.00000 0.00000 2.07184 R29 2.89498 -0.00001 -0.00006 0.00000 -0.00007 2.89492 R30 2.89761 0.00001 0.00003 0.00004 0.00007 2.89768 R31 2.06459 0.00000 0.00002 -0.00002 0.00000 2.06459 R32 2.08410 0.00000 0.00002 -0.00001 0.00001 2.08411 R33 2.89511 0.00002 -0.00004 0.00008 0.00003 2.89514 R34 2.07369 0.00000 0.00000 0.00000 0.00001 2.07370 R35 2.07052 0.00000 0.00000 0.00000 -0.00001 2.07051 R36 2.06921 0.00000 0.00000 0.00001 0.00000 2.06921 R37 2.06662 0.00000 0.00003 -0.00001 0.00002 2.06664 R38 2.07637 0.00001 0.00002 0.00002 0.00004 2.07641 R39 2.06132 0.00000 -0.00002 0.00000 -0.00002 2.06129 R40 2.05409 -0.00003 -0.00004 -0.00004 -0.00008 2.05401 R41 2.91513 -0.00003 -0.00014 -0.00001 -0.00015 2.91498 R42 4.05955 -0.00002 0.00016 -0.00049 -0.00033 4.05922 R43 2.06502 0.00000 0.00002 -0.00001 0.00001 2.06502 R44 2.06652 0.00001 0.00002 0.00002 0.00003 2.06656 R45 2.90411 0.00002 0.00007 0.00005 0.00012 2.90423 R46 2.06733 0.00000 -0.00001 0.00000 -0.00002 2.06732 R47 2.06701 0.00000 0.00001 -0.00001 0.00000 2.06701 R48 2.05729 -0.00002 0.00005 -0.00003 0.00002 2.05731 R49 2.06565 0.00000 -0.00001 0.00000 -0.00001 2.06564 R50 2.90849 -0.00001 0.00010 -0.00009 0.00001 2.90850 R51 2.06585 0.00000 0.00000 0.00001 0.00001 2.06586 R52 2.06590 0.00000 0.00000 0.00000 0.00000 2.06589 R53 2.91161 0.00002 0.00009 0.00001 0.00010 2.91171 R54 2.07278 0.00000 -0.00003 0.00000 -0.00002 2.07276 R55 2.05997 0.00000 0.00005 -0.00001 0.00004 2.06001 R56 2.07777 -0.00001 -0.00001 -0.00001 -0.00002 2.07775 R57 2.06629 0.00000 -0.00002 0.00000 -0.00001 2.06628 R58 2.82928 -0.00001 -0.00007 -0.00001 -0.00008 2.82920 R59 2.63246 0.00001 0.00002 0.00001 0.00003 2.63249 R60 2.64619 0.00001 -0.00002 0.00002 0.00000 2.64619 R61 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R62 2.63319 -0.00001 -0.00002 0.00000 -0.00002 2.63317 R63 2.64713 0.00001 0.00002 0.00000 0.00001 2.64714 R64 2.85323 0.00000 0.00001 0.00000 0.00000 2.85323 R65 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R66 2.63114 0.00000 0.00000 -0.00001 -0.00001 2.63112 R67 2.65684 0.00002 0.00002 0.00003 0.00005 2.65689 R68 2.84157 0.00000 0.00000 -0.00001 -0.00001 2.84156 R69 2.07236 0.00000 0.00006 0.00001 0.00007 2.07243 R70 2.06883 0.00000 -0.00001 0.00000 -0.00001 2.06882 R71 2.07220 0.00000 -0.00004 -0.00002 -0.00006 2.07213 R72 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07178 R73 2.07082 0.00000 0.00000 0.00001 0.00000 2.07083 R74 2.06854 0.00000 -0.00001 0.00000 0.00000 2.06854 R75 2.90196 0.00001 0.00004 0.00005 0.00009 2.90205 R76 2.08891 0.00001 0.00002 -0.00002 -0.00001 2.08890 R77 2.86965 -0.00001 -0.00014 0.00003 -0.00011 2.86955 R78 2.06605 0.00000 -0.00001 0.00001 0.00000 2.06605 R79 2.06659 0.00000 -0.00001 0.00001 0.00001 2.06659 R80 2.06925 -0.00001 0.00000 -0.00001 -0.00002 2.06923 R81 4.03509 -0.00002 0.00069 -0.00012 0.00057 4.03566 R82 2.31766 0.00002 0.00010 -0.00002 0.00008 2.31774 R83 2.47291 -0.00004 -0.00009 0.00002 -0.00006 2.47284 R84 2.71568 0.00000 -0.00007 0.00003 -0.00004 2.71564 R85 2.06402 0.00000 0.00001 0.00000 0.00001 2.06403 R86 2.05604 0.00000 0.00002 -0.00001 0.00001 2.05605 R87 2.06352 0.00000 0.00001 -0.00001 0.00000 2.06352 A1 2.10241 0.00001 0.00018 0.00000 0.00018 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-0.00192 0.00000 -0.00005 0.00000 -0.00005 -0.00197 D227 -3.13941 0.00000 0.00035 0.00009 0.00043 -3.13897 D228 3.13198 0.00000 0.00014 -0.00007 0.00007 3.13205 D229 -0.00551 0.00000 0.00054 0.00001 0.00055 -0.00495 D230 3.13845 0.00000 -0.00013 0.00000 -0.00014 3.13832 D231 0.00990 0.00000 -0.00003 0.00002 -0.00001 0.00989 D232 -0.00720 0.00000 -0.00052 -0.00009 -0.00061 -0.00781 D233 -3.13575 0.00000 -0.00043 -0.00006 -0.00049 -3.13624 D234 2.08314 -0.00001 -0.00821 -0.00245 -0.01066 2.07248 D235 -0.01637 -0.00001 -0.00817 -0.00250 -0.01067 -0.02703 D236 -2.11382 -0.00001 -0.00824 -0.00247 -0.01070 -2.12452 D237 -1.05424 -0.00001 -0.00780 -0.00236 -0.01016 -1.06440 D238 3.12944 -0.00001 -0.00776 -0.00241 -0.01017 3.11927 D239 1.03199 -0.00001 -0.00783 -0.00238 -0.01021 1.02178 D240 -0.00744 0.00000 0.00014 0.00001 0.00016 -0.00728 D241 3.10368 0.00000 -0.00007 0.00001 -0.00006 3.10362 D242 -3.13603 0.00000 0.00024 0.00004 0.00028 -3.13575 D243 -0.02491 0.00000 0.00003 0.00003 0.00006 -0.02485 D244 3.12307 0.00000 -0.00037 -0.00004 -0.00040 3.12267 D245 -0.00298 0.00000 -0.00017 -0.00007 -0.00025 -0.00322 D246 0.01091 0.00000 -0.00015 -0.00003 -0.00018 0.01073 D247 -3.11513 0.00000 0.00004 -0.00007 -0.00003 -3.11516 D248 -2.07576 0.00000 -0.00008 -0.00001 -0.00009 -2.07585 D249 2.14443 0.00000 -0.00010 -0.00002 -0.00011 2.14432 D250 0.03028 0.00000 -0.00006 -0.00001 -0.00007 0.03021 D251 1.03509 0.00000 -0.00030 -0.00002 -0.00031 1.03478 D252 -1.02791 0.00000 -0.00032 -0.00002 -0.00034 -1.02824 D253 3.14112 0.00000 -0.00028 -0.00001 -0.00029 3.14083 D254 -1.04678 0.00000 0.00042 -0.00014 0.00029 -1.04649 D255 1.01370 0.00000 0.00030 -0.00012 0.00019 1.01389 D256 -3.13911 0.00000 0.00034 -0.00010 0.00024 -3.13887 D257 1.12357 0.00000 0.00043 -0.00010 0.00033 1.12390 D258 -3.09913 0.00000 0.00031 -0.00008 0.00023 -3.09890 D259 -0.96876 0.00000 0.00035 -0.00007 0.00028 -0.96848 D260 -3.13573 0.00000 0.00045 -0.00010 0.00035 -3.13538 D261 -1.07525 0.00000 0.00033 -0.00008 0.00025 -1.07500 D262 1.05513 0.00000 0.00037 -0.00007 0.00030 1.05543 D263 -0.10891 0.00000 -0.00044 -0.00046 -0.00090 -0.10981 D264 3.02393 0.00001 -0.00076 -0.00004 -0.00080 3.02313 D265 2.04650 0.00000 -0.00055 -0.00049 -0.00104 2.04545 D266 -1.10385 0.00000 -0.00087 -0.00008 -0.00094 -1.10480 D267 -2.18763 0.00000 -0.00063 -0.00041 -0.00105 -2.18867 D268 0.94521 0.00000 -0.00095 0.00001 -0.00095 0.94426 D269 2.99149 0.00000 -0.00057 -0.00007 -0.00064 2.99085 D270 0.27203 0.00000 -0.00103 -0.00017 -0.00120 0.27082 D271 -0.27842 0.00001 -0.00007 0.00011 0.00004 -0.27838 D272 -2.99789 0.00000 -0.00054 0.00002 -0.00052 -2.99841 D273 -1.66748 0.00000 0.00005 0.00009 0.00014 -1.66734 D274 1.89624 0.00000 -0.00041 -0.00001 -0.00042 1.89582 D275 1.23180 0.00000 -0.00055 0.00008 -0.00047 1.23132 D276 -1.48767 -0.00001 -0.00102 -0.00002 -0.00103 -1.48871 D277 -2.36319 0.00000 0.00111 0.00017 0.00128 -2.36191 D278 -0.14768 0.00001 0.00106 0.00039 0.00145 -0.14623 D279 0.78756 0.00000 0.00145 -0.00027 0.00118 0.78874 D280 3.00307 0.00001 0.00140 -0.00004 0.00135 3.00442 D281 3.12327 0.00000 0.00031 -0.00001 0.00031 3.12358 D282 -0.02738 0.00000 -0.00002 0.00042 0.00041 -0.02698 D283 1.04835 0.00000 0.00031 0.00010 0.00041 1.04876 D284 3.13200 0.00000 0.00028 0.00006 0.00034 3.13234 D285 -1.06755 0.00000 0.00026 0.00010 0.00037 -1.06718 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.020258 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy=-5.377621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 04:40:19 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.44D-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 8 0 -1.326972 -0.121200 1.585763 2 7 0 1.094241 0.961025 -1.333554 3 7 0 -1.704636 1.273211 -1.015555 4 8 0 1.362123 -0.507760 0.957650 5 8 0 -0.653027 -1.360156 -0.751643 6 6 0 2.436473 -1.046870 0.403159 7 6 0 3.349557 -1.738468 1.232852 8 6 0 4.499759 -2.286808 0.679570 9 1 0 5.189787 -2.819435 1.333049 10 6 0 4.802907 -2.175741 -0.681929 11 6 0 3.902367 -1.481870 -1.482710 12 1 0 4.114596 -1.364127 -2.545085 13 6 0 2.725054 -0.929016 -0.971231 14 6 0 3.039633 -1.863517 2.699364 15 1 0 2.946600 -0.877592 3.170947 16 1 0 3.821408 -2.423729 3.222011 17 6 0 0.299613 1.624796 -2.406393 18 6 0 -0.979445 2.259861 -1.851871 19 1 0 2.082372 -2.374604 2.855806 20 6 0 6.052069 -2.798841 -1.255889 21 1 0 5.922539 -3.875367 -1.424712 22 1 0 6.906294 -2.677767 -0.580516 23 1 0 6.316469 -2.346148 -2.217211 24 6 0 1.777318 -0.239773 -1.920090 25 1 0 0.981696 -0.925549 -2.224557 26 1 0 2.330044 0.068863 -2.818182 27 6 0 2.129937 1.959425 -0.900785 28 1 0 3.069511 1.428777 -0.741296 29 1 0 1.836117 2.386466 0.054589 30 6 0 2.241027 3.036358 -1.999558 31 1 0 3.257648 3.102845 -2.394769 32 1 0 1.988461 4.020220 -1.594428 33 6 0 1.245099 2.617930 -3.092702 34 1 0 1.764014 2.121871 -3.918196 35 1 0 0.701744 3.465838 -3.519603 36 1 0 -0.001609 0.845833 -3.110742 37 1 0 -1.607871 2.517719 -2.720723 38 6 0 -0.848143 3.508242 -0.973543 39 1 0 0.045969 3.463502 -0.354037 40 1 0 -0.786556 4.410609 -1.587371 41 6 0 -2.102186 3.483617 -0.081559 42 1 0 -1.858556 3.747798 0.950889 43 1 0 -2.847298 4.204521 -0.428323 44 6 0 -2.663194 2.052485 -0.187540 45 1 0 -3.638883 2.064766 -0.688514 46 1 0 -2.790420 1.548505 0.770668 47 6 0 -2.436896 0.317965 -1.897917 48 1 0 -3.266380 0.854897 -2.380157 49 1 0 -1.741942 0.010834 -2.684232 50 6 0 -2.921291 -0.918061 -1.205776 51 6 0 -4.264403 -1.278578 -1.124100 52 1 0 -5.021927 -0.613585 -1.537726 53 6 0 -4.645278 -2.479763 -0.529384 54 6 0 -3.636090 -3.308114 -0.021806 55 1 0 -3.917870 -4.249469 0.449081 56 6 0 -2.285956 -2.972845 -0.079415 57 6 0 -1.927630 -1.753908 -0.681525 58 6 0 -6.095185 -2.890086 -0.434025 59 1 0 -6.284398 -3.826170 -0.973154 60 1 0 -6.754254 -2.124330 -0.855657 61 1 0 -6.397018 -3.052089 0.607619 62 6 0 -1.211191 -3.843983 0.509718 63 1 0 -0.667621 -3.303527 1.293549 64 1 0 -0.470385 -4.128398 -0.246038 65 1 0 -1.633442 -4.756286 0.942859 66 6 0 -1.147594 0.556340 2.761994 67 6 0 -0.473179 -0.288981 3.852391 68 1 0 -1.107231 -1.157632 4.049221 69 1 0 0.497154 -0.640594 3.490770 70 1 0 -0.343719 0.273920 4.782651 71 13 0 -0.172047 0.116335 0.197810 72 1 0 -2.105618 0.940740 3.157386 73 6 0 -0.300022 1.775427 2.443738 74 8 0 0.166306 1.903647 1.316621 75 8 0 -0.105196 2.657153 3.390820 76 6 0 0.718730 3.791045 3.073713 77 1 0 0.278117 4.353719 2.247730 78 1 0 0.741992 4.392032 3.980381 79 1 0 1.722790 3.457045 2.804071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243415 0.0923185 0.0797818 Leave Link 202 at Sat May 16 04:40:19 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.7144278889 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922237779 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.6222041110 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4527 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 = 346 GePol: Fraction of low-weight points (<1% of avg) = 7.64% GePol: Cavity surface area = 580.616 Ang**2 GePol: Cavity volume = 722.395 Ang**3 Leave Link 301 at Sat May 16 04:40:19 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 04:40:21 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 04:40:21 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) 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= -1818.00530724257 Leave Link 401 at Sat May 16 04:40:34 2015, MaxMem= 5426380800 cpu: 154.4 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84658437874 DIIS: error= 2.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84658437874 IErMin= 1 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.88D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=9.82D-04 OVMax= 1.03D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.92D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84661926007 Delta-E= -0.000034881326 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84661926007 IErMin= 2 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 8.77D-07 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D+00 0.121D+01 Coeff: -0.214D+00 0.121D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.56D-06 MaxDP=3.56D-04 DE=-3.49D-05 OVMax= 3.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662152693 Delta-E= -0.000002266862 Rises=F Damp=F DIIS: error= 7.70D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662152693 IErMin= 3 ErrMin= 7.70D-06 ErrMax= 7.70D-06 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 8.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-01 0.393D+00 0.688D+00 Coeff: -0.816D-01 0.393D+00 0.688D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.58D-07 MaxDP=5.01D-05 DE=-2.27D-06 OVMax= 6.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 6.65D-07 CP: 1.00D+00 1.21D+00 1.01D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662162117 Delta-E= -0.000000094236 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662162117 IErMin= 4 ErrMin= 4.34D-06 ErrMax= 4.34D-06 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01-0.109D+00 0.335D+00 0.761D+00 Coeff: 0.130D-01-0.109D+00 0.335D+00 0.761D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=4.91D-05 DE=-9.42D-08 OVMax= 2.50D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.91D-07 CP: 1.00D+00 1.22D+00 1.15D+00 9.01D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662165444 Delta-E= -0.000000033273 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662165444 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 8.92D-10 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-02-0.505D-01 0.544D-01 0.197D+00 0.792D+00 Coeff: 0.760D-02-0.505D-01 0.544D-01 0.197D+00 0.792D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=2.20D-05 DE=-3.33D-08 OVMax= 7.80D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.33D-08 CP: 1.00D+00 1.22D+00 1.17D+00 9.22D-01 9.74D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662165585 Delta-E= -0.000000001408 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662165585 IErMin= 6 ErrMin= 5.54D-07 ErrMax= 5.54D-07 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 8.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.106D-01-0.157D-01-0.119D-02 0.373D+00 0.652D+00 Coeff: 0.202D-02-0.106D-01-0.157D-01-0.119D-02 0.373D+00 0.652D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=2.17D-06 DE=-1.41D-09 OVMax= 3.69D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 1.22D+00 1.18D+00 9.37D-01 1.04D+00 CP: 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662165601 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84662165601 IErMin= 7 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 2.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-03 0.495D-02-0.150D-01-0.344D-01-0.424D-03 0.243D+00 Coeff-Com: 0.803D+00 Coeff: -0.578D-03 0.495D-02-0.150D-01-0.344D-01-0.424D-03 0.243D+00 Coeff: 0.803D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=1.46D-06 DE=-1.67D-10 OVMax= 2.34D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.65D-09 CP: 1.00D+00 1.22D+00 1.18D+00 9.43D-01 1.09D+00 CP: 1.18D+00 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662165620 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 7.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1895.84662165620 IErMin= 8 ErrMin= 7.86D-08 ErrMax= 7.86D-08 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-03 0.372D-02-0.352D-02-0.136D-01-0.598D-01-0.782D-02 Coeff-Com: 0.322D+00 0.760D+00 Coeff: -0.554D-03 0.372D-02-0.352D-02-0.136D-01-0.598D-01-0.782D-02 Coeff: 0.322D+00 0.760D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=3.94D-07 DE=-1.86D-10 OVMax= 9.94D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662166 A.U. after 8 cycles Convg = 0.8775D-08 -V/T = 2.0049 KE= 1.886555403968D+03 PE=-1.477199061326D+04 EE= 5.820966383520D+03 Leave Link 502 at Sat May 16 04:48:50 2015, MaxMem= 5426380800 cpu: 5902.1 (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 = 227 Leave Link 701 at Sat May 16 04:49:22 2015, MaxMem= 5426380800 cpu: 371.3 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 04:49:22 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 Sat May 16 04:55:36 2015, MaxMem= 5426380800 cpu: 4482.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.38466413D-01 4.41356902D+00-7.55456177D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000029639 0.000018567 -0.000031924 2 7 -0.000016262 -0.000091027 -0.000012576 3 7 -0.000014227 -0.000004898 0.000001665 4 8 0.000000081 -0.000059482 0.000005119 5 8 -0.000013393 -0.000026957 -0.000041062 6 6 -0.000016192 0.000023791 -0.000006683 7 6 0.000017119 -0.000009451 -0.000000501 8 6 -0.000007574 0.000004759 0.000010766 9 1 0.000000404 -0.000002820 -0.000004312 10 6 -0.000002617 0.000004991 -0.000014122 11 6 0.000007387 -0.000006264 0.000000301 12 1 -0.000001061 0.000002952 -0.000001220 13 6 -0.000000030 -0.000007463 0.000002010 14 6 -0.000002802 -0.000002346 -0.000002481 15 1 0.000000189 -0.000005041 -0.000001305 16 1 -0.000001593 -0.000005179 -0.000003184 17 6 -0.000024166 0.000012969 0.000003137 18 6 0.000001960 -0.000005996 -0.000010542 19 1 -0.000001128 -0.000003324 -0.000004364 20 6 -0.000001697 0.000001402 0.000000705 21 1 -0.000001460 0.000000529 -0.000006560 22 1 -0.000001719 -0.000002897 -0.000001910 23 1 0.000001846 0.000001724 -0.000001988 24 6 -0.000005624 0.000024396 0.000002237 25 1 0.000003455 -0.000001244 0.000001189 26 1 0.000001685 0.000004188 -0.000000336 27 6 0.000013949 0.000042205 0.000036212 28 1 -0.000003406 -0.000002914 0.000003948 29 1 -0.000035178 -0.000014036 0.000006638 30 6 0.000005000 0.000001551 0.000008579 31 1 -0.000000074 -0.000002008 0.000001362 32 1 -0.000000846 -0.000001681 0.000003372 33 6 0.000006496 0.000008796 -0.000008262 34 1 0.000001979 0.000004161 0.000007171 35 1 0.000000722 0.000003820 0.000010215 36 1 0.000006065 0.000000041 0.000003154 37 1 0.000004206 0.000003924 0.000006484 38 6 0.000010602 0.000003518 0.000021525 39 1 0.000000715 -0.000002280 -0.000006948 40 1 -0.000000666 0.000002429 0.000004662 41 6 0.000008511 0.000002423 -0.000004928 42 1 -0.000002312 -0.000003905 0.000006317 43 1 0.000000595 0.000001377 0.000004949 44 6 0.000019192 -0.000009668 0.000008071 45 1 -0.000003376 0.000001295 0.000001538 46 1 -0.000005416 0.000002594 -0.000002339 47 6 -0.000006111 0.000005167 0.000001438 48 1 -0.000000061 0.000002872 0.000004722 49 1 0.000003327 0.000006581 -0.000001136 50 6 -0.000008261 0.000000739 0.000007601 51 6 -0.000000603 -0.000005278 -0.000011933 52 1 0.000001818 0.000006723 -0.000000456 53 6 -0.000009410 0.000007205 -0.000003488 54 6 0.000006692 0.000003166 0.000006038 55 1 -0.000000516 0.000001287 -0.000005664 56 6 -0.000018904 -0.000005575 -0.000009781 57 6 0.000060380 0.000011207 0.000011846 58 6 0.000004539 0.000002708 -0.000003601 59 1 -0.000005640 0.000006677 -0.000011790 60 1 -0.000001410 0.000004426 0.000001140 61 1 0.000002549 -0.000002612 -0.000005399 62 6 -0.000003587 0.000004522 -0.000005786 63 1 0.000001287 -0.000003041 -0.000003487 64 1 0.000000295 0.000001158 -0.000004699 65 1 -0.000000674 -0.000000864 -0.000005309 66 6 -0.000016047 -0.000019425 -0.000005194 67 6 0.000000056 -0.000002176 -0.000001518 68 1 -0.000001932 -0.000003673 -0.000002205 69 1 -0.000003220 -0.000003435 -0.000002062 70 1 -0.000002370 -0.000004949 -0.000001585 71 13 -0.000033528 0.000129509 0.000054743 72 1 -0.000003068 -0.000004934 0.000001869 73 6 0.000040518 0.000040011 -0.000003700 74 8 0.000015750 -0.000054117 -0.000018944 75 8 -0.000002700 -0.000017792 0.000015063 76 6 0.000006125 0.000003560 0.000001110 77 1 0.000001809 -0.000004848 0.000003638 78 1 -0.000002959 -0.000006106 0.000001658 79 1 -0.000003124 -0.000006212 0.000003091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129509 RMS 0.000016267 Leave Link 716 at Sat May 16 04:55:36 2015, MaxMem= 5426380800 cpu: 0.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042597 RMS 0.000005547 Search for a local minimum. Step number 26 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .55472D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 1.23D-07 DEPred=-5.38D-07 R=-2.29D-01 Trust test=-2.29D-01 RLast= 2.91D-02 DXMaxT set to 2.65D-01 ITU= -1 0 -1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00076 0.00295 0.00401 0.00493 Eigenvalues --- 0.00635 0.00659 0.00690 0.00716 0.00937 Eigenvalues --- 0.01012 0.01018 0.01217 0.01235 0.01366 Eigenvalues --- 0.01466 0.01510 0.01526 0.01544 0.01580 Eigenvalues --- 0.01604 0.01796 0.01808 0.01948 0.02068 Eigenvalues --- 0.02082 0.02119 0.02125 0.02144 0.02157 Eigenvalues --- 0.02167 0.02170 0.02179 0.02180 0.02229 Eigenvalues --- 0.02272 0.02307 0.02354 0.02473 0.02712 Eigenvalues --- 0.03083 0.03266 0.03636 0.03900 0.04005 Eigenvalues --- 0.04051 0.04244 0.04380 0.04460 0.04517 Eigenvalues --- 0.04707 0.04867 0.04961 0.05024 0.05129 Eigenvalues --- 0.05189 0.05250 0.05416 0.05453 0.05546 Eigenvalues --- 0.05563 0.05624 0.05729 0.05814 0.05868 Eigenvalues --- 0.05924 0.05983 0.06121 0.06246 0.06698 Eigenvalues --- 0.06706 0.07072 0.07079 0.07098 0.07100 Eigenvalues --- 0.07103 0.07121 0.07127 0.07151 0.07193 Eigenvalues --- 0.07239 0.07247 0.07296 0.07401 0.07460 Eigenvalues --- 0.07606 0.07801 0.08007 0.08372 0.08737 Eigenvalues --- 0.08975 0.09409 0.09517 0.09844 0.10201 Eigenvalues --- 0.10339 0.10387 0.10726 0.10756 0.11076 Eigenvalues --- 0.11661 0.12203 0.12829 0.13957 0.14812 Eigenvalues --- 0.15595 0.15979 0.15980 0.15996 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16003 Eigenvalues --- 0.16007 0.16008 0.16013 0.16019 0.16041 Eigenvalues --- 0.16061 0.16147 0.16309 0.16729 0.16842 Eigenvalues --- 0.17970 0.19470 0.19905 0.20309 0.22273 Eigenvalues --- 0.22613 0.23474 0.23477 0.23518 0.23588 Eigenvalues --- 0.24260 0.24346 0.24860 0.24995 0.25001 Eigenvalues --- 0.25011 0.25068 0.25150 0.25299 0.25771 Eigenvalues --- 0.25937 0.26167 0.26631 0.27271 0.27481 Eigenvalues --- 0.27631 0.28274 0.28800 0.29158 0.29512 Eigenvalues --- 0.29864 0.30552 0.30786 0.31092 0.31230 Eigenvalues --- 0.31378 0.31420 0.31432 0.31946 0.31982 Eigenvalues --- 0.32315 0.32723 0.33380 0.33680 0.33928 Eigenvalues --- 0.33962 0.33980 0.33984 0.34025 0.34046 Eigenvalues --- 0.34064 0.34078 0.34110 0.34113 0.34140 Eigenvalues --- 0.34152 0.34181 0.34203 0.34251 0.34289 Eigenvalues --- 0.34309 0.34314 0.34318 0.34344 0.34366 Eigenvalues --- 0.34418 0.34477 0.34536 0.34547 0.34626 Eigenvalues --- 0.34770 0.34835 0.34867 0.34889 0.34904 Eigenvalues --- 0.34916 0.34961 0.35218 0.37221 0.37234 Eigenvalues --- 0.37251 0.37408 0.38920 0.39382 0.40318 Eigenvalues --- 0.41545 0.41656 0.42038 0.42551 0.43987 Eigenvalues --- 0.44201 0.45122 0.45405 0.46519 0.46572 Eigenvalues --- 0.46854 0.47101 0.53952 0.55753 0.58953 Eigenvalues --- 0.85758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.32902044D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36529 -0.44214 -0.14579 0.21913 0.00351 Iteration 1 RMS(Cart)= 0.00075932 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58745 0.00000 0.00002 -0.00001 0.00001 2.58746 R2 3.44153 -0.00004 -0.00023 -0.00005 -0.00028 3.44125 R3 2.81754 0.00001 0.00001 0.00001 0.00002 2.81756 R4 2.83619 -0.00001 -0.00010 -0.00002 -0.00012 2.83607 R5 2.83884 0.00002 0.00001 0.00002 0.00004 2.83888 R6 4.08026 -0.00003 0.00029 -0.00022 0.00007 4.08033 R7 2.80215 0.00000 0.00001 0.00002 0.00002 2.80218 R8 2.81037 -0.00001 -0.00009 0.00000 -0.00009 2.81028 R9 2.82023 -0.00001 0.00006 -0.00003 0.00004 2.82027 R10 4.29240 -0.00001 0.00011 -0.00007 0.00004 4.29244 R11 2.50153 -0.00001 -0.00001 -0.00001 -0.00002 2.50151 R12 3.44352 0.00002 -0.00008 0.00008 0.00000 3.44352 R13 2.52444 -0.00003 -0.00005 -0.00003 -0.00008 2.52436 R14 3.43953 0.00003 0.00011 0.00002 0.00013 3.43965 R15 2.67276 0.00001 0.00001 0.00001 0.00002 2.67278 R16 2.66318 0.00000 0.00000 0.00000 0.00000 2.66318 R17 2.62513 -0.00001 -0.00001 -0.00001 -0.00001 2.62511 R18 2.84236 0.00000 0.00000 -0.00001 -0.00001 2.84235 R19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64421 0.00001 0.00001 0.00001 0.00001 2.64422 R21 2.62779 -0.00001 0.00000 -0.00001 -0.00001 2.62778 R22 2.85223 0.00000 0.00000 0.00000 0.00000 2.85223 R23 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R24 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R25 2.84941 0.00000 0.00001 -0.00001 0.00000 2.84941 R26 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R29 2.89492 -0.00001 -0.00004 0.00001 -0.00003 2.89489 R30 2.89768 0.00001 0.00004 0.00004 0.00007 2.89776 R31 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R32 2.08411 0.00000 0.00000 -0.00001 -0.00001 2.08411 R33 2.89514 0.00000 0.00004 0.00000 0.00003 2.89517 R34 2.07370 0.00000 0.00000 0.00000 0.00001 2.07371 R35 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R36 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R37 2.06664 0.00000 0.00001 0.00000 0.00001 2.06665 R38 2.07641 0.00000 0.00001 0.00000 0.00001 2.07642 R39 2.06129 0.00000 -0.00001 0.00000 -0.00001 2.06128 R40 2.05401 -0.00002 -0.00005 0.00002 -0.00004 2.05398 R41 2.91498 0.00000 -0.00008 0.00004 -0.00004 2.91493 R42 4.05922 -0.00003 -0.00054 -0.00031 -0.00085 4.05837 R43 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R44 2.06656 0.00000 0.00001 -0.00001 0.00000 2.06656 R45 2.90423 0.00001 0.00006 0.00002 0.00008 2.90432 R46 2.06732 0.00000 -0.00001 -0.00001 -0.00002 2.06730 R47 2.06701 0.00000 0.00000 0.00000 0.00000 2.06700 R48 2.05731 -0.00001 0.00001 -0.00004 -0.00003 2.05728 R49 2.06564 0.00000 -0.00001 0.00001 0.00000 2.06564 R50 2.90850 0.00000 0.00001 0.00000 0.00000 2.90850 R51 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R52 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R53 2.91171 0.00000 0.00004 -0.00001 0.00002 2.91174 R54 2.07276 0.00000 0.00000 0.00001 0.00001 2.07277 R55 2.06001 0.00000 0.00001 0.00000 0.00000 2.06002 R56 2.07775 0.00000 -0.00001 0.00000 -0.00001 2.07774 R57 2.06628 0.00000 0.00000 0.00001 0.00001 2.06628 R58 2.82920 0.00000 -0.00002 0.00001 -0.00001 2.82919 R59 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R60 2.64619 0.00001 0.00001 0.00001 0.00002 2.64621 R61 2.05897 0.00000 0.00000 0.00000 0.00000 2.05898 R62 2.63317 0.00000 -0.00001 0.00000 -0.00001 2.63316 R63 2.64714 0.00001 0.00000 0.00001 0.00001 2.64715 R64 2.85323 0.00000 0.00000 -0.00001 -0.00001 2.85322 R65 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R66 2.63112 0.00000 0.00000 0.00000 -0.00001 2.63112 R67 2.65689 0.00001 0.00003 0.00001 0.00003 2.65692 R68 2.84156 0.00000 0.00000 0.00001 0.00001 2.84157 R69 2.07243 0.00000 0.00001 0.00001 0.00002 2.07245 R70 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R71 2.07213 0.00000 0.00000 -0.00001 -0.00001 2.07212 R72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R73 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R74 2.06854 0.00000 0.00000 0.00000 0.00000 2.06854 R75 2.90205 -0.00001 0.00002 -0.00003 -0.00001 2.90204 R76 2.08890 0.00000 0.00001 0.00000 0.00000 2.08890 R77 2.86955 0.00001 -0.00002 0.00005 0.00003 2.86957 R78 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R79 2.06659 0.00000 0.00000 -0.00001 -0.00001 2.06659 R80 2.06923 0.00000 -0.00001 0.00001 0.00000 2.06923 R81 4.03566 -0.00002 -0.00011 -0.00005 -0.00016 4.03550 R82 2.31774 -0.00002 0.00004 -0.00003 0.00001 2.31775 R83 2.47284 0.00000 -0.00004 0.00001 -0.00003 2.47281 R84 2.71564 0.00000 0.00000 0.00001 0.00001 2.71565 R85 2.06403 0.00000 0.00000 0.00000 0.00000 2.06404 R86 2.05605 0.00000 0.00000 0.00000 0.00000 2.05604 R87 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 A1 2.10259 0.00001 0.00000 0.00008 0.00008 2.10267 A2 1.89394 0.00000 0.00003 0.00000 0.00003 1.89397 A3 1.85339 0.00000 -0.00006 -0.00002 -0.00008 1.85331 A4 1.95189 0.00000 -0.00010 0.00001 -0.00009 1.95179 A5 1.90767 0.00000 0.00009 -0.00003 0.00006 1.90773 A6 1.80399 0.00001 0.00009 0.00010 0.00019 1.80419 A7 2.04880 -0.00001 -0.00004 -0.00005 -0.00009 2.04871 A8 1.85519 0.00000 0.00003 0.00003 0.00006 1.85525 A9 1.90964 0.00000 -0.00013 0.00005 -0.00008 1.90956 A10 1.88619 0.00000 0.00004 -0.00003 0.00001 1.88620 A11 1.92658 0.00000 0.00004 -0.00001 0.00003 1.92661 A12 1.98706 -0.00001 0.00006 -0.00004 0.00002 1.98709 A13 1.89746 0.00000 -0.00005 0.00001 -0.00004 1.89742 A14 2.27590 0.00000 0.00030 -0.00001 0.00029 2.27619 A15 2.05314 -0.00001 0.00001 -0.00005 -0.00004 2.05310 A16 2.06845 0.00000 0.00001 -0.00001 0.00000 2.06845 A17 2.14199 0.00000 0.00000 0.00002 0.00002 2.14200 A18 2.07235 0.00000 0.00000 -0.00001 -0.00002 2.07233 A19 2.08737 0.00000 0.00000 0.00000 0.00000 2.08737 A20 2.07098 0.00000 -0.00001 -0.00001 -0.00001 2.07097 A21 2.12483 0.00000 0.00001 0.00000 0.00001 2.12484 A22 2.06975 0.00000 0.00000 0.00001 0.00001 2.06976 A23 2.13600 0.00000 0.00001 0.00000 0.00001 2.13601 A24 2.07743 0.00000 -0.00001 -0.00001 -0.00001 2.07741 A25 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A26 2.11361 0.00000 -0.00001 0.00000 -0.00001 2.11360 A27 2.12115 0.00000 0.00001 0.00001 0.00001 2.12116 A28 2.08196 0.00000 0.00001 0.00001 0.00002 2.08198 A29 2.13195 0.00000 -0.00001 0.00000 -0.00001 2.13194 A30 2.06927 0.00000 0.00000 -0.00001 -0.00001 2.06927 A31 2.09014 0.00000 0.00001 0.00001 0.00002 2.09016 A32 2.12142 0.00000 -0.00007 -0.00001 -0.00007 2.12134 A33 2.07143 0.00000 0.00006 -0.00001 0.00005 2.07149 A34 1.94114 0.00000 -0.00001 0.00000 -0.00001 1.94113 A35 1.94006 0.00000 0.00000 0.00000 0.00000 1.94006 A36 1.93669 0.00000 0.00001 -0.00001 0.00000 1.93669 A37 1.89159 0.00000 0.00000 0.00000 0.00000 1.89159 A38 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A39 1.89323 0.00000 0.00000 0.00001 0.00001 1.89324 A40 1.94881 0.00000 0.00009 -0.00001 0.00007 1.94889 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1.64519 0.00000 0.00056 0.00002 0.00058 1.64577 D157 -2.56314 0.00000 0.00064 0.00002 0.00066 -2.56249 D158 -0.49501 0.00000 0.00062 0.00003 0.00065 -0.49436 D159 -2.52980 0.00000 0.00055 0.00004 0.00059 -2.52921 D160 -0.45495 0.00000 0.00062 0.00004 0.00067 -0.45428 D161 1.61319 0.00000 0.00061 0.00005 0.00066 1.61385 D162 1.52484 0.00000 0.00034 -0.00001 0.00033 1.52518 D163 -2.66276 0.00000 0.00033 -0.00003 0.00029 -2.66247 D164 -0.54179 0.00000 0.00023 -0.00003 0.00020 -0.54159 D165 -0.61791 0.00001 0.00021 0.00002 0.00023 -0.61767 D166 1.47767 0.00000 0.00020 0.00000 0.00020 1.47787 D167 -2.68454 0.00000 0.00010 0.00000 0.00010 -2.68444 D168 -2.73413 0.00000 0.00028 0.00005 0.00033 -2.73380 D169 -0.63855 0.00000 0.00026 0.00003 0.00029 -0.63826 D170 1.48242 0.00000 0.00016 0.00004 0.00020 1.48262 D171 0.07195 0.00000 0.00146 0.00026 0.00172 0.07368 D172 -1.96986 0.00000 0.00153 0.00030 0.00183 -1.96803 D173 2.15535 0.00000 0.00131 0.00029 0.00160 2.15695 D174 -2.12335 0.00000 0.00124 0.00020 0.00144 -2.12191 D175 2.08439 0.00000 0.00127 0.00018 0.00145 2.08583 D176 -0.01153 0.00000 0.00114 0.00020 0.00135 -0.01018 D177 -0.04098 0.00000 0.00134 0.00015 0.00149 -0.03949 D178 -2.11643 0.00000 0.00137 0.00013 0.00150 -2.11493 D179 2.07084 0.00000 0.00124 0.00016 0.00140 2.07224 D180 2.06434 0.00000 0.00153 0.00016 0.00169 2.06603 D181 -0.01112 0.00000 0.00156 0.00014 0.00170 -0.00941 D182 -2.10703 0.00000 0.00144 0.00016 0.00160 -2.10543 D183 0.23495 -0.00001 -0.00144 -0.00029 -0.00173 0.23322 D184 2.52338 0.00001 -0.00071 -0.00011 -0.00082 2.52256 D185 0.31398 0.00000 -0.00099 -0.00014 -0.00113 0.31285 D186 -1.74917 0.00000 -0.00109 -0.00016 -0.00125 -1.75042 D187 2.44153 0.00000 -0.00105 -0.00016 -0.00121 2.44032 D188 2.42922 0.00000 -0.00104 -0.00011 -0.00116 2.42806 D189 0.36606 0.00000 -0.00115 -0.00013 -0.00128 0.36478 D190 -1.72642 0.00000 -0.00111 -0.00013 -0.00124 -1.72766 D191 -1.77406 0.00000 -0.00105 -0.00014 -0.00118 -1.77524 D192 2.44597 0.00000 -0.00115 -0.00016 -0.00130 2.44467 D193 0.35349 0.00000 -0.00111 -0.00016 -0.00126 0.35222 D194 2.40248 0.00000 -0.00018 0.00009 -0.00009 2.40239 D195 -1.80212 0.00000 -0.00019 0.00010 -0.00009 -1.80221 D196 0.28178 0.00000 -0.00018 0.00009 -0.00009 0.28168 D197 0.31816 0.00000 -0.00030 0.00010 -0.00019 0.31796 D198 2.39674 0.00000 -0.00030 0.00011 -0.00019 2.39655 D199 -1.80255 0.00001 -0.00030 0.00010 -0.00019 -1.80274 D200 -1.78049 0.00000 -0.00026 0.00008 -0.00018 -1.78067 D201 0.29810 0.00000 -0.00027 0.00009 -0.00018 0.29792 D202 2.38199 0.00000 -0.00026 0.00008 -0.00018 2.38181 D203 0.07552 0.00000 0.00007 -0.00011 -0.00004 0.07548 D204 -1.98820 0.00000 0.00003 -0.00010 -0.00008 -1.98828 D205 2.17752 0.00000 0.00016 -0.00010 0.00006 2.17758 D206 -2.03916 0.00000 0.00006 -0.00015 -0.00009 -2.03925 D207 2.18030 0.00000 0.00001 -0.00014 -0.00013 2.18017 D208 0.06283 0.00000 0.00014 -0.00013 0.00001 0.06284 D209 2.17236 0.00000 0.00007 -0.00011 -0.00004 2.17232 D210 0.10864 0.00000 0.00002 -0.00010 -0.00008 0.10856 D211 -2.00883 0.00000 0.00015 -0.00009 0.00006 -2.00877 D212 2.08829 0.00000 0.00006 0.00002 0.00008 2.08837 D213 -1.10484 0.00000 -0.00008 0.00001 -0.00006 -1.10490 D214 -0.06472 0.00000 0.00004 0.00002 0.00006 -0.06466 D215 3.02534 0.00000 -0.00010 0.00002 -0.00008 3.02525 D216 -2.11836 0.00000 0.00001 0.00003 0.00004 -2.11832 D217 0.97169 0.00000 -0.00013 0.00002 -0.00010 0.97159 D218 -0.05455 0.00000 -0.00014 -0.00003 -0.00017 -0.05472 D219 3.07951 0.00000 -0.00016 0.00004 -0.00012 3.07940 D220 3.14088 0.00000 0.00000 -0.00003 -0.00002 3.14085 D221 -0.00825 0.00000 -0.00002 0.00005 0.00003 -0.00822 D222 0.07602 0.00000 0.00015 0.00007 0.00021 0.07624 D223 -3.08086 0.00000 0.00021 -0.00003 0.00017 -3.08069 D224 -3.11542 0.00000 0.00002 0.00006 0.00007 -3.11535 D225 0.01088 0.00000 0.00007 -0.00004 0.00003 0.01091 D226 -0.00197 0.00000 -0.00003 -0.00001 -0.00004 -0.00201 D227 -3.13897 0.00000 0.00000 0.00005 0.00005 -3.13892 D228 3.13205 0.00000 -0.00005 0.00006 0.00001 3.13207 D229 -0.00495 0.00000 -0.00002 0.00012 0.00011 -0.00484 D230 3.13832 0.00000 0.00002 -0.00003 -0.00001 3.13831 D231 0.00989 0.00000 0.00002 -0.00003 -0.00001 0.00988 D232 -0.00781 0.00000 -0.00002 -0.00009 -0.00010 -0.00792 D233 -3.13624 0.00000 -0.00001 -0.00009 -0.00010 -3.13635 D234 2.07248 -0.00001 -0.00070 -0.00199 -0.00269 2.06979 D235 -0.02703 -0.00001 -0.00069 -0.00198 -0.00267 -0.02970 D236 -2.12452 0.00000 -0.00069 -0.00199 -0.00267 -2.12720 D237 -1.06440 -0.00001 -0.00067 -0.00193 -0.00260 -1.06700 D238 3.11927 -0.00001 -0.00065 -0.00192 -0.00258 3.11669 D239 1.02178 0.00000 -0.00066 -0.00192 -0.00258 1.01920 D240 -0.00728 0.00000 0.00003 0.00004 0.00007 -0.00721 D241 3.10362 0.00000 0.00001 0.00000 0.00001 3.10363 D242 -3.13575 0.00000 0.00004 0.00003 0.00007 -3.13567 D243 -0.02485 0.00000 0.00002 -0.00001 0.00001 -0.02484 D244 3.12267 0.00000 -0.00002 -0.00011 -0.00013 3.12254 D245 -0.00322 0.00000 -0.00008 0.00000 -0.00008 -0.00331 D246 0.01073 0.00000 0.00000 -0.00007 -0.00007 0.01066 D247 -3.11516 0.00000 -0.00006 0.00004 -0.00002 -3.11518 D248 -2.07585 0.00000 -0.00004 0.00003 0.00000 -2.07585 D249 2.14432 0.00000 -0.00005 0.00004 -0.00001 2.14431 D250 0.03021 0.00000 -0.00004 0.00004 0.00000 0.03021 D251 1.03478 0.00000 -0.00006 -0.00001 -0.00007 1.03471 D252 -1.02824 0.00000 -0.00007 0.00000 -0.00007 -1.02831 D253 3.14083 0.00000 -0.00006 0.00000 -0.00006 3.14077 D254 -1.04649 0.00000 -0.00001 -0.00001 -0.00002 -1.04651 D255 1.01389 0.00000 -0.00003 -0.00001 -0.00004 1.01385 D256 -3.13887 0.00000 -0.00001 -0.00001 -0.00002 -3.13889 D257 1.12390 0.00000 0.00000 -0.00002 -0.00002 1.12388 D258 -3.09890 0.00000 -0.00003 -0.00001 -0.00004 -3.09895 D259 -0.96848 0.00000 -0.00001 -0.00001 -0.00002 -0.96850 D260 -3.13538 0.00000 -0.00001 0.00004 0.00003 -3.13535 D261 -1.07500 0.00000 -0.00004 0.00004 0.00000 -1.07499 D262 1.05543 0.00000 -0.00002 0.00004 0.00003 1.05545 D263 -0.10981 0.00000 -0.00009 0.00014 0.00005 -0.10976 D264 3.02313 0.00000 -0.00010 -0.00017 -0.00027 3.02285 D265 2.04545 0.00001 -0.00011 0.00012 0.00001 2.04547 D266 -1.10480 0.00000 -0.00013 -0.00018 -0.00031 -1.10510 D267 -2.18867 0.00000 -0.00011 0.00012 0.00001 -2.18866 D268 0.94426 0.00000 -0.00012 -0.00019 -0.00031 0.94395 D269 2.99085 0.00000 0.00037 0.00004 0.00040 2.99126 D270 0.27082 0.00000 -0.00018 -0.00002 -0.00020 0.27063 D271 -0.27838 0.00000 0.00049 0.00009 0.00059 -0.27779 D272 -2.99841 0.00000 -0.00006 0.00004 -0.00001 -2.99842 D273 -1.66734 0.00000 0.00048 0.00005 0.00053 -1.66681 D274 1.89582 0.00000 -0.00007 0.00000 -0.00007 1.89575 D275 1.23132 0.00001 0.00042 0.00013 0.00055 1.23187 D276 -1.48871 0.00001 -0.00013 0.00008 -0.00005 -1.48876 D277 -2.36191 -0.00001 -0.00066 -0.00024 -0.00090 -2.36281 D278 -0.14623 0.00000 0.00020 -0.00006 0.00014 -0.14609 D279 0.78874 -0.00001 -0.00065 0.00008 -0.00057 0.78817 D280 3.00442 0.00000 0.00021 0.00026 0.00047 3.00489 D281 3.12358 0.00001 0.00009 0.00023 0.00032 3.12390 D282 -0.02698 0.00000 0.00008 -0.00008 -0.00001 -0.02698 D283 1.04876 0.00000 -0.00004 -0.00001 -0.00005 1.04871 D284 3.13234 0.00000 -0.00005 -0.00001 -0.00006 3.13229 D285 -1.06718 0.00000 -0.00004 0.00000 -0.00003 -1.06721 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006262 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-1.235131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 04:55:37 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.02D-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 8 0 -1.326944 -0.121505 1.585771 2 7 0 1.094340 0.960620 -1.333423 3 7 0 -1.704568 1.273458 -1.015308 4 8 0 1.361832 -0.508584 0.957547 5 8 0 -0.653329 -1.360237 -0.751898 6 6 0 2.436465 -1.047262 0.403212 7 6 0 3.349684 -1.738548 1.233034 8 6 0 4.500191 -2.286403 0.679927 9 1 0 5.190319 -2.818799 1.333491 10 6 0 4.803539 -2.175155 -0.681521 11 6 0 3.902905 -1.481548 -1.482415 12 1 0 4.115287 -1.363619 -2.544739 13 6 0 2.725295 -0.929168 -0.971103 14 6 0 3.039552 -1.863767 2.699485 15 1 0 2.946231 -0.877889 3.171112 16 1 0 3.821368 -2.423836 3.222223 17 6 0 0.299749 1.624490 -2.406246 18 6 0 -0.979166 2.259844 -1.851772 19 1 0 2.082377 -2.375070 2.855736 20 6 0 6.053013 -2.797812 -1.255283 21 1 0 5.923565 -3.874209 -1.425005 22 1 0 6.906852 -2.677271 -0.579330 23 1 0 6.317962 -2.344392 -2.216113 24 6 0 1.777506 -0.240035 -1.919991 25 1 0 0.981986 -0.925924 -2.224489 26 1 0 2.330222 0.068656 -2.818078 27 6 0 2.129887 1.959133 -0.900490 28 1 0 3.069217 1.428415 -0.739842 29 1 0 1.835188 2.386691 0.054359 30 6 0 2.241950 3.035333 -1.999851 31 1 0 3.258549 3.100402 -2.395357 32 1 0 1.990654 4.019701 -1.595156 33 6 0 1.245339 2.617508 -3.092666 34 1 0 1.763706 2.121591 -3.918576 35 1 0 0.702053 3.465742 -3.519001 36 1 0 -0.001578 0.845503 -3.110526 37 1 0 -1.607531 2.517706 -2.720660 38 6 0 -0.847621 3.508396 -0.973693 39 1 0 0.046626 3.463805 -0.354398 40 1 0 -0.786147 4.410622 -1.587742 41 6 0 -2.101536 3.484046 -0.081518 42 1 0 -1.857764 3.748306 0.950877 43 1 0 -2.846593 4.205016 -0.428263 44 6 0 -2.662795 2.052979 -0.187225 45 1 0 -3.638600 2.065384 -0.687981 46 1 0 -2.790002 1.549179 0.771082 47 6 0 -2.437152 0.318402 -1.897639 48 1 0 -3.266650 0.855529 -2.379629 49 1 0 -1.742357 0.011331 -2.684122 50 6 0 -2.921581 -0.917687 -1.205649 51 6 0 -4.264736 -1.278033 -1.123895 52 1 0 -5.022197 -0.612761 -1.537192 53 6 0 -4.645727 -2.479322 -0.529479 54 6 0 -3.636578 -3.307987 -0.022320 55 1 0 -3.918426 -4.249433 0.448345 56 6 0 -2.286402 -2.972932 -0.080072 57 6 0 -1.927937 -1.753833 -0.681810 58 6 0 -6.095677 -2.889473 -0.434109 59 1 0 -6.285680 -3.823959 -0.975748 60 1 0 -6.754851 -2.122321 -0.853031 61 1 0 -6.396666 -3.054330 0.607325 62 6 0 -1.211699 -3.844453 0.508614 63 1 0 -0.667872 -3.304361 1.292519 64 1 0 -0.471076 -4.128790 -0.247352 65 1 0 -1.634047 -4.756810 0.941551 66 6 0 -1.147751 0.556143 2.761976 67 6 0 -0.473421 -0.289052 3.852516 68 1 0 -1.107466 -1.157708 4.049337 69 1 0 0.496952 -0.640661 3.491010 70 1 0 -0.344091 0.273933 4.782742 71 13 0 -0.172190 0.116079 0.197878 72 1 0 -2.105845 0.940506 3.157236 73 6 0 -0.300135 1.775215 2.443717 74 8 0 0.166294 1.903307 1.316622 75 8 0 -0.105688 2.657203 3.390607 76 6 0 0.717960 3.791245 3.073293 77 1 0 0.277294 4.353546 2.247082 78 1 0 0.740906 4.392503 3.979787 79 1 0 1.722148 3.457452 2.803883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243525 0.0923094 0.0797763 Leave Link 202 at Sat May 16 04:55:37 2015, MaxMem= 5426380800 cpu: 0.0 (Enter /apps/gaussian/g09_c01/g09/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.6746238034 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922226658 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.5824011376 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4531 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 = 352 GePol: Fraction of low-weight points (<1% of avg) = 7.77% GePol: Cavity surface area = 580.620 Ang**2 GePol: Cavity volume = 722.407 Ang**3 Leave Link 301 at Sat May 16 04:55:37 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 04:55:39 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 04:55:39 2015, MaxMem= 5426380800 cpu: 1.9 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 04:55:41 2015, MaxMem= 5426380800 cpu: 24.6 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84661805747 DIIS: error= 8.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84661805747 IErMin= 1 ErrMin= 8.68D-05 ErrMax= 8.68D-05 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=1.36D-03 OVMax= 3.08D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.53D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662170895 Delta-E= -0.000003651487 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84662170895 IErMin= 2 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 8.92D-08 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D+00 0.122D+01 Coeff: -0.217D+00 0.122D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.26D-04 DE=-3.65D-06 OVMax= 1.02D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.45D-07 CP: 1.00D+00 1.18D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662194927 Delta-E= -0.000000240319 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662194927 IErMin= 3 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 8.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-01 0.317D+00 0.751D+00 Coeff: -0.684D-01 0.317D+00 0.751D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=1.72D-05 DE=-2.40D-07 OVMax= 2.10D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.13D-07 CP: 1.00D+00 1.19D+00 1.06D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662195648 Delta-E= -0.000000007211 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662195648 IErMin= 4 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.118D+00 0.394D+00 0.710D+00 Coeff: 0.143D-01-0.118D+00 0.394D+00 0.710D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=9.01D-06 DE=-7.21D-09 OVMax= 8.78D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.20D-08 CP: 1.00D+00 1.20D+00 1.18D+00 9.06D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662195960 Delta-E= -0.000000003122 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662195960 IErMin= 5 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 3.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-02-0.461D-01 0.576D-01 0.171D+00 0.810D+00 Coeff: 0.707D-02-0.461D-01 0.576D-01 0.171D+00 0.810D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.81D-08 MaxDP=2.34D-06 DE=-3.12D-09 OVMax= 2.11D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.20D+00 1.21D+00 9.26D-01 1.02D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662195981 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662195981 IErMin= 6 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 6.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.552D-02-0.187D-01-0.867D-02 0.315D+00 0.717D+00 Coeff: 0.121D-02-0.552D-02-0.187D-01-0.867D-02 0.315D+00 0.717D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.48D-06 DE=-2.06D-10 OVMax= 9.07D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 6.27D-09 CP: 1.00D+00 1.20D+00 1.21D+00 9.40D-01 1.10D+00 CP: 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662195989 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84662195989 IErMin= 7 ErrMin= 5.62D-08 ErrMax= 5.62D-08 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03 0.355D-02-0.157D-01-0.262D-01 0.310D-01 0.322D+00 Coeff-Com: 0.686D+00 Coeff: -0.377D-03 0.355D-02-0.157D-01-0.262D-01 0.310D-01 0.322D+00 Coeff: 0.686D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=3.32D-07 DE=-8.28D-11 OVMax= 4.17D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662196 A.U. after 7 cycles Convg = 0.5488D-08 -V/T = 2.0049 KE= 1.886555524598D+03 PE=-1.477191056231D+04 EE= 5.820926014612D+03 Leave Link 502 at Sat May 16 05:02:56 2015, MaxMem= 5426380800 cpu: 5172.1 (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 = 227 Leave Link 701 at Sat May 16 05:03:27 2015, MaxMem= 5426380800 cpu: 369.8 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 05:03:27 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 Sat May 16 05:09:41 2015, MaxMem= 5426380800 cpu: 4478.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.38348296D-01 4.41467243D+00-7.54927430D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001566 0.000014902 -0.000002146 2 7 -0.000033401 -0.000045598 0.000001173 3 7 0.000000876 -0.000024671 -0.000017966 4 8 0.000006458 -0.000052352 0.000016594 5 8 0.000007086 -0.000005438 -0.000036853 6 6 -0.000006567 0.000025578 0.000000826 7 6 0.000005054 -0.000005608 -0.000002206 8 6 -0.000003133 0.000000106 0.000001766 9 1 -0.000000224 -0.000002300 -0.000003448 10 6 0.000001472 0.000002130 -0.000005241 11 6 0.000000604 -0.000003628 -0.000000884 12 1 -0.000000486 0.000002380 -0.000001244 13 6 -0.000002131 -0.000004818 -0.000002573 14 6 -0.000001632 -0.000002995 -0.000001960 15 1 -0.000000358 -0.000004891 -0.000000973 16 1 -0.000001604 -0.000005096 -0.000003175 17 6 0.000002517 0.000006512 -0.000000709 18 6 -0.000002689 -0.000001859 0.000003424 19 1 -0.000001559 -0.000002754 -0.000003233 20 6 -0.000001396 0.000000870 -0.000001249 21 1 -0.000001448 0.000000815 -0.000005746 22 1 -0.000001650 -0.000002497 -0.000001749 23 1 0.000001309 0.000001788 -0.000002046 24 6 0.000008059 0.000003128 -0.000007257 25 1 0.000000778 0.000004754 0.000002872 26 1 0.000000325 0.000003413 0.000001721 27 6 -0.000015266 0.000003634 0.000025523 28 1 0.000000060 0.000000048 0.000003967 29 1 -0.000016555 0.000002605 0.000009464 30 6 0.000004404 0.000005391 0.000002619 31 1 0.000000512 -0.000000850 0.000004431 32 1 -0.000002308 -0.000001641 0.000004953 33 6 0.000000484 0.000006791 0.000002793 34 1 0.000001417 0.000001612 0.000005276 35 1 0.000001608 0.000003594 0.000005747 36 1 0.000002083 0.000003766 0.000002387 37 1 0.000000695 0.000002030 0.000005220 38 6 0.000000369 0.000003103 0.000013172 39 1 0.000004380 -0.000003321 0.000001433 40 1 0.000001377 0.000002079 0.000005552 41 6 0.000004882 -0.000002819 -0.000001046 42 1 0.000001760 -0.000002383 0.000005675 43 1 0.000001097 0.000001348 0.000004841 44 6 0.000003458 0.000007533 0.000016653 45 1 0.000000135 0.000001405 0.000000105 46 1 -0.000000642 -0.000000110 -0.000002889 47 6 0.000002781 0.000010822 0.000007161 48 1 -0.000000226 0.000001978 0.000001545 49 1 -0.000001886 0.000003885 -0.000001590 50 6 -0.000005624 -0.000002890 -0.000001788 51 6 0.000001273 0.000002472 -0.000009047 52 1 0.000000413 0.000004342 -0.000000416 53 6 -0.000003925 0.000003560 -0.000000103 54 6 0.000000767 0.000004242 0.000001563 55 1 -0.000001006 0.000001509 -0.000004933 56 6 -0.000008545 0.000000313 -0.000005748 57 6 0.000019088 -0.000003359 0.000016275 58 6 0.000002307 0.000001225 -0.000005259 59 1 -0.000004194 0.000006155 -0.000009392 60 1 -0.000001759 0.000004298 0.000000889 61 1 0.000002283 -0.000001424 -0.000005982 62 6 -0.000001893 0.000002415 -0.000005189 63 1 -0.000000819 -0.000001543 -0.000003786 64 1 -0.000000518 0.000001503 -0.000005050 65 1 -0.000001013 -0.000000451 -0.000005792 66 6 -0.000000914 -0.000026681 -0.000003221 67 6 -0.000004162 -0.000007198 -0.000005857 68 1 -0.000000874 -0.000005279 -0.000000128 69 1 0.000000225 -0.000005960 -0.000000473 70 1 -0.000001209 -0.000004720 -0.000000977 71 13 0.000004660 0.000114200 0.000005191 72 1 0.000002122 0.000001029 -0.000001610 73 6 -0.000006947 0.000048519 -0.000021402 74 8 0.000026286 -0.000059233 -0.000013768 75 8 0.000009064 -0.000017623 0.000020657 76 6 0.000006446 0.000003660 0.000002802 77 1 0.000001732 -0.000005468 0.000004843 78 1 -0.000001271 -0.000005501 0.000002791 79 1 -0.000001303 -0.000004480 0.000004205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114200 RMS 0.000012368 Leave Link 716 at Sat May 16 05:09:41 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036403 RMS 0.000004152 Search for a local minimum. Step number 27 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41518D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.04D-07 DEPred=-1.24D-07 R= 2.46D+00 Trust test= 2.46D+00 RLast= 1.10D-02 DXMaxT set to 2.65D-01 ITU= 0 -1 0 -1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00062 0.00290 0.00400 0.00483 Eigenvalues --- 0.00634 0.00655 0.00696 0.00717 0.00924 Eigenvalues --- 0.01000 0.01019 0.01126 0.01241 0.01321 Eigenvalues --- 0.01466 0.01506 0.01525 0.01544 0.01577 Eigenvalues --- 0.01606 0.01700 0.01798 0.01940 0.01974 Eigenvalues --- 0.02074 0.02105 0.02130 0.02132 0.02145 Eigenvalues --- 0.02163 0.02172 0.02175 0.02180 0.02235 Eigenvalues --- 0.02274 0.02307 0.02422 0.02459 0.02632 Eigenvalues --- 0.03024 0.03280 0.03670 0.03830 0.03984 Eigenvalues --- 0.04103 0.04244 0.04358 0.04447 0.04492 Eigenvalues --- 0.04674 0.04911 0.04972 0.04977 0.05171 Eigenvalues --- 0.05232 0.05245 0.05384 0.05473 0.05555 Eigenvalues --- 0.05569 0.05623 0.05703 0.05805 0.05834 Eigenvalues --- 0.05931 0.05985 0.06167 0.06242 0.06537 Eigenvalues --- 0.06722 0.07071 0.07077 0.07081 0.07098 Eigenvalues --- 0.07101 0.07119 0.07126 0.07140 0.07186 Eigenvalues --- 0.07247 0.07249 0.07295 0.07402 0.07458 Eigenvalues --- 0.07611 0.07839 0.08015 0.08482 0.08699 Eigenvalues --- 0.08978 0.09286 0.09539 0.09661 0.09961 Eigenvalues --- 0.10332 0.10360 0.10718 0.10757 0.11132 Eigenvalues --- 0.11661 0.12303 0.12833 0.13989 0.14780 Eigenvalues --- 0.15578 0.15964 0.15992 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16006 0.16010 0.16014 0.16023 0.16037 Eigenvalues --- 0.16065 0.16152 0.16318 0.16753 0.16826 Eigenvalues --- 0.18132 0.19482 0.19815 0.20073 0.22394 Eigenvalues --- 0.22544 0.23473 0.23478 0.23515 0.23602 Eigenvalues --- 0.24161 0.24411 0.24900 0.24995 0.25002 Eigenvalues --- 0.25012 0.25052 0.25126 0.25231 0.25757 Eigenvalues --- 0.25938 0.26297 0.26442 0.27427 0.27549 Eigenvalues --- 0.27762 0.28243 0.28792 0.29136 0.29673 Eigenvalues --- 0.29885 0.30607 0.30793 0.31149 0.31224 Eigenvalues --- 0.31358 0.31416 0.31429 0.31947 0.31984 Eigenvalues --- 0.32399 0.32757 0.33369 0.33680 0.33916 Eigenvalues --- 0.33936 0.33968 0.33980 0.34016 0.34044 Eigenvalues --- 0.34053 0.34066 0.34106 0.34111 0.34114 Eigenvalues --- 0.34146 0.34154 0.34181 0.34250 0.34289 Eigenvalues --- 0.34309 0.34315 0.34318 0.34335 0.34354 Eigenvalues --- 0.34417 0.34471 0.34536 0.34551 0.34626 Eigenvalues --- 0.34760 0.34842 0.34867 0.34889 0.34901 Eigenvalues --- 0.34909 0.34920 0.35130 0.37233 0.37236 Eigenvalues --- 0.37250 0.37401 0.38932 0.39361 0.40415 Eigenvalues --- 0.41524 0.41656 0.42072 0.42600 0.44000 Eigenvalues --- 0.44205 0.45096 0.45410 0.46528 0.46569 Eigenvalues --- 0.46850 0.47092 0.54119 0.55767 0.58993 Eigenvalues --- 0.85668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.14114950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.98837 -0.82346 -0.49533 0.40063 -0.07021 Iteration 1 RMS(Cart)= 0.00083592 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58746 -0.00001 0.00000 -0.00001 -0.00001 2.58745 R2 3.44125 -0.00001 -0.00029 0.00003 -0.00027 3.44098 R3 2.81756 0.00000 0.00005 -0.00001 0.00004 2.81760 R4 2.83607 0.00000 -0.00014 0.00005 -0.00009 2.83598 R5 2.83888 0.00000 0.00009 -0.00004 0.00005 2.83893 R6 4.08033 -0.00004 -0.00008 -0.00026 -0.00034 4.07999 R7 2.80218 -0.00001 0.00003 -0.00004 0.00000 2.80217 R8 2.81028 0.00000 -0.00009 0.00005 -0.00005 2.81023 R9 2.82027 -0.00001 0.00004 -0.00002 0.00002 2.82029 R10 4.29244 -0.00002 -0.00008 -0.00010 -0.00018 4.29225 R11 2.50151 -0.00001 -0.00002 -0.00002 -0.00004 2.50147 R12 3.44352 0.00002 0.00006 0.00008 0.00014 3.44366 R13 2.52436 0.00000 -0.00011 0.00003 -0.00008 2.52428 R14 3.43965 0.00002 0.00017 0.00003 0.00019 3.43985 R15 2.67278 0.00000 0.00003 0.00000 0.00004 2.67281 R16 2.66318 0.00000 0.00000 0.00001 0.00001 2.66319 R17 2.62511 0.00000 -0.00003 0.00001 -0.00002 2.62510 R18 2.84235 0.00000 0.00000 0.00000 0.00000 2.84235 R19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64422 0.00000 0.00002 -0.00001 0.00002 2.64424 R21 2.62778 0.00000 -0.00002 0.00001 -0.00001 2.62777 R22 2.85223 0.00000 0.00000 0.00000 0.00000 2.85223 R23 2.05932 0.00000 0.00000 0.00000 0.00000 2.05932 R24 2.64111 0.00000 0.00001 0.00000 0.00001 2.64112 R25 2.84941 0.00000 0.00001 0.00000 0.00001 2.84942 R26 2.07276 0.00000 0.00000 0.00000 0.00000 2.07276 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R29 2.89489 0.00000 -0.00003 0.00001 -0.00002 2.89486 R30 2.89776 0.00000 0.00007 -0.00002 0.00005 2.89781 R31 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R32 2.08411 0.00000 -0.00001 0.00000 -0.00001 2.08409 R33 2.89517 0.00000 0.00005 0.00001 0.00006 2.89523 R34 2.07371 0.00000 0.00001 0.00000 0.00001 2.07371 R35 2.07051 0.00000 0.00000 0.00000 0.00000 2.07050 R36 2.06921 0.00000 0.00000 0.00000 0.00001 2.06922 R37 2.06665 0.00000 0.00000 0.00000 0.00000 2.06665 R38 2.07642 0.00000 0.00001 -0.00001 0.00001 2.07642 R39 2.06128 0.00000 -0.00001 -0.00001 -0.00001 2.06127 R40 2.05398 -0.00001 -0.00004 -0.00003 -0.00006 2.05391 R41 2.91493 0.00000 -0.00005 0.00000 -0.00004 2.91489 R42 4.05837 -0.00003 -0.00099 -0.00028 -0.00127 4.05710 R43 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R44 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R45 2.90432 0.00000 0.00007 0.00001 0.00008 2.90440 R46 2.06730 0.00000 -0.00002 0.00000 -0.00002 2.06728 R47 2.06700 0.00000 -0.00001 0.00000 0.00000 2.06700 R48 2.05728 0.00000 -0.00005 0.00003 -0.00002 2.05726 R49 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R50 2.90850 0.00000 -0.00002 0.00000 -0.00002 2.90848 R51 2.06586 0.00000 0.00000 0.00000 0.00001 2.06586 R52 2.06589 0.00000 0.00000 0.00000 0.00000 2.06590 R53 2.91174 0.00000 0.00002 -0.00002 0.00001 2.91174 R54 2.07277 0.00000 0.00001 -0.00001 0.00001 2.07278 R55 2.06002 0.00000 0.00000 0.00000 -0.00001 2.06001 R56 2.07774 0.00000 -0.00001 0.00000 -0.00001 2.07773 R57 2.06628 0.00000 0.00001 0.00000 0.00001 2.06629 R58 2.82919 0.00000 -0.00001 0.00001 0.00000 2.82919 R59 2.63249 0.00000 0.00001 0.00000 0.00000 2.63249 R60 2.64621 0.00000 0.00003 0.00000 0.00003 2.64623 R61 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R62 2.63316 0.00000 -0.00002 0.00001 -0.00001 2.63315 R63 2.64715 0.00000 0.00001 0.00000 0.00001 2.64716 R64 2.85322 0.00000 -0.00001 0.00000 -0.00001 2.85321 R65 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R66 2.63112 0.00000 -0.00001 0.00000 -0.00001 2.63110 R67 2.65692 0.00000 0.00005 -0.00001 0.00003 2.65695 R68 2.84157 0.00000 0.00001 0.00000 0.00000 2.84157 R69 2.07245 0.00000 0.00002 0.00001 0.00003 2.07248 R70 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R71 2.07212 0.00000 -0.00001 -0.00001 -0.00002 2.07210 R72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R73 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R74 2.06854 0.00000 0.00000 0.00000 0.00000 2.06855 R75 2.90204 0.00000 -0.00001 0.00000 0.00000 2.90204 R76 2.08890 0.00000 0.00000 -0.00001 -0.00001 2.08890 R77 2.86957 0.00001 0.00005 0.00001 0.00007 2.86964 R78 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R79 2.06659 0.00000 0.00000 0.00000 0.00000 2.06658 R80 2.06923 0.00000 -0.00001 0.00000 0.00000 2.06923 R81 4.03550 -0.00002 -0.00038 -0.00003 -0.00042 4.03509 R82 2.31775 -0.00002 0.00000 -0.00001 0.00000 2.31775 R83 2.47281 0.00001 -0.00004 0.00002 -0.00002 2.47279 R84 2.71565 0.00001 0.00003 0.00001 0.00004 2.71569 R85 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R86 2.05604 0.00000 -0.00001 0.00000 -0.00001 2.05604 R87 2.06352 0.00000 -0.00001 0.00000 -0.00001 2.06351 A1 2.10267 0.00000 0.00004 0.00001 0.00004 2.10271 A2 1.89397 0.00000 0.00003 0.00001 0.00003 1.89401 A3 1.85331 0.00000 -0.00006 -0.00002 -0.00009 1.85323 A4 1.95179 0.00000 -0.00009 0.00000 -0.00009 1.95171 A5 1.90773 0.00000 0.00003 0.00001 0.00003 1.90777 A6 1.80419 0.00001 0.00023 0.00005 0.00028 1.80447 A7 2.04871 -0.00001 -0.00011 -0.00004 -0.00016 2.04856 A8 1.85525 0.00000 0.00005 -0.00001 0.00004 1.85529 A9 1.90956 0.00000 -0.00003 -0.00001 -0.00004 1.90952 A10 1.88620 0.00000 -0.00002 -0.00002 -0.00004 1.88616 A11 1.92661 0.00000 0.00003 0.00001 0.00004 1.92666 A12 1.98709 -0.00001 -0.00002 -0.00001 -0.00002 1.98706 A13 1.89742 0.00001 -0.00002 0.00003 0.00001 1.89743 A14 2.27619 -0.00001 0.00022 0.00002 0.00024 2.27643 A15 2.05310 -0.00001 -0.00003 -0.00011 -0.00014 2.05296 A16 2.06845 0.00000 -0.00001 0.00000 -0.00001 2.06844 A17 2.14200 0.00000 0.00004 0.00000 0.00004 2.14204 A18 2.07233 0.00000 -0.00002 -0.00001 -0.00003 2.07230 A19 2.08737 0.00000 0.00000 0.00000 0.00001 2.08738 A20 2.07097 0.00000 -0.00002 0.00000 -0.00001 2.07095 A21 2.12484 0.00000 0.00001 -0.00001 0.00001 2.12485 A22 2.06976 0.00000 0.00001 0.00000 0.00001 2.06977 A23 2.13601 0.00000 0.00001 0.00000 0.00001 2.13602 A24 2.07741 0.00000 -0.00002 0.00000 -0.00002 2.07739 A25 2.04838 0.00000 0.00000 0.00000 0.00000 2.04837 A26 2.11360 0.00000 -0.00002 0.00000 -0.00001 2.11358 A27 2.12116 0.00000 0.00002 0.00000 0.00002 2.12118 A28 2.08198 0.00000 0.00002 0.00000 0.00002 2.08199 A29 2.13194 0.00000 -0.00001 0.00000 0.00000 2.13193 A30 2.06927 0.00000 -0.00001 0.00000 -0.00001 2.06925 A31 2.09016 0.00000 0.00002 0.00000 0.00002 2.09019 A32 2.12134 0.00000 -0.00006 0.00000 -0.00006 2.12129 A33 2.07149 0.00000 0.00004 0.00000 0.00004 2.07153 A34 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A35 1.94006 0.00000 0.00000 0.00000 0.00000 1.94006 A36 1.93669 0.00000 -0.00001 0.00000 0.00000 1.93669 A37 1.89159 0.00000 0.00000 0.00000 -0.00001 1.89158 A38 1.85836 0.00000 0.00001 -0.00001 0.00000 1.85836 A39 1.89324 0.00000 0.00000 0.00001 0.00001 1.89325 A40 1.94889 0.00000 0.00007 -0.00002 0.00006 1.94895 A41 1.85647 0.00000 0.00002 0.00001 0.00003 1.85650 A42 1.86853 0.00000 -0.00010 0.00003 -0.00006 1.86846 A43 1.99134 0.00000 -0.00008 -0.00001 -0.00010 1.99124 A44 1.87422 0.00000 0.00008 -0.00003 0.00005 1.87427 A45 1.92117 0.00000 0.00000 0.00002 0.00002 1.92119 A46 1.91420 0.00000 0.00006 -0.00003 0.00003 1.91422 A47 1.89782 0.00000 0.00001 -0.00004 -0.00003 1.89779 A48 1.83465 0.00000 0.00004 0.00002 0.00006 1.83472 A49 1.86239 0.00000 -0.00002 0.00002 -0.00001 1.86238 A50 2.06436 0.00000 -0.00004 0.00001 -0.00002 2.06433 A51 1.88591 0.00000 -0.00005 0.00002 -0.00003 1.88588 A52 1.94529 0.00000 -0.00001 -0.00001 -0.00001 1.94527 A53 1.94466 0.00000 -0.00001 -0.00001 -0.00003 1.94463 A54 1.94234 0.00000 0.00003 0.00002 0.00004 1.94238 A55 1.87052 0.00000 0.00000 0.00000 -0.00001 1.87052 A56 1.87445 0.00000 -0.00001 0.00000 -0.00001 1.87444 A57 1.88308 0.00000 0.00001 0.00001 0.00002 1.88309 A58 1.98866 0.00000 -0.00004 0.00000 -0.00005 1.98861 A59 1.85401 0.00000 0.00004 -0.00003 0.00001 1.85402 A60 1.90041 0.00000 0.00005 0.00000 0.00004 1.90045 A61 1.92390 0.00000 -0.00004 0.00002 -0.00001 1.92389 A62 1.90346 0.00000 0.00001 0.00000 0.00001 1.90348 A63 1.89076 0.00000 -0.00001 0.00001 0.00000 1.89076 A64 1.88879 0.00000 -0.00003 0.00004 0.00001 1.88880 A65 1.90470 0.00000 -0.00021 0.00004 -0.00017 1.90453 A66 1.88433 0.00000 -0.00003 0.00000 -0.00003 1.88430 A67 1.87077 0.00000 0.00003 -0.00002 0.00002 1.87079 A68 1.96261 0.00000 0.00011 -0.00001 0.00010 1.96271 A69 1.95127 0.00000 0.00011 -0.00005 0.00006 1.95133 A70 2.26334 0.00000 0.00029 -0.00001 0.00029 2.26362 A71 1.94667 0.00000 -0.00002 -0.00001 -0.00003 1.94664 A72 1.92578 0.00000 -0.00001 -0.00002 -0.00004 1.92574 A73 1.84417 0.00000 0.00008 0.00000 0.00008 1.84426 A74 1.86933 0.00000 0.00002 0.00001 0.00003 1.86936 A75 1.94131 0.00000 -0.00011 0.00002 -0.00009 1.94122 A76 1.93782 0.00000 0.00003 0.00001 0.00004 1.93786 A77 1.83137 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-0.00083 -0.00025 -0.00107 -1.77632 D192 2.44467 0.00000 -0.00093 -0.00023 -0.00116 2.44350 D193 0.35222 0.00000 -0.00092 -0.00023 -0.00115 0.35108 D194 2.40239 0.00000 -0.00009 -0.00009 -0.00017 2.40222 D195 -1.80221 0.00000 -0.00008 -0.00009 -0.00017 -1.80238 D196 0.28168 0.00000 -0.00009 -0.00009 -0.00018 0.28150 D197 0.31796 0.00000 -0.00018 -0.00009 -0.00026 0.31770 D198 2.39655 0.00000 -0.00018 -0.00009 -0.00027 2.39628 D199 -1.80274 0.00000 -0.00019 -0.00009 -0.00027 -1.80302 D200 -1.78067 0.00000 -0.00015 -0.00008 -0.00023 -1.78090 D201 0.29792 0.00000 -0.00015 -0.00009 -0.00023 0.29768 D202 2.38181 0.00000 -0.00016 -0.00008 -0.00024 2.38157 D203 0.07548 0.00000 -0.00004 0.00006 0.00002 0.07551 D204 -1.98828 0.00000 -0.00007 0.00007 -0.00001 -1.98828 D205 2.17758 0.00000 0.00006 0.00004 0.00010 2.17768 D206 -2.03925 0.00000 -0.00011 0.00009 -0.00003 -2.03928 D207 2.18017 0.00000 -0.00015 0.00009 -0.00006 2.18011 D208 0.06284 0.00000 -0.00002 0.00007 0.00005 0.06289 D209 2.17232 0.00000 -0.00006 0.00008 0.00001 2.17233 D210 0.10856 0.00000 -0.00010 0.00008 -0.00002 0.10854 D211 -2.00877 0.00000 0.00003 0.00006 0.00009 -2.00868 D212 2.08837 0.00000 0.00017 -0.00010 0.00006 2.08844 D213 -1.10490 0.00000 -0.00006 0.00006 0.00000 -1.10490 D214 -0.06466 0.00000 0.00014 -0.00010 0.00004 -0.06462 D215 3.02525 0.00000 -0.00008 0.00006 -0.00002 3.02523 D216 -2.11832 0.00000 0.00015 -0.00010 0.00005 -2.11827 D217 0.97159 0.00000 -0.00008 0.00007 -0.00001 0.97158 D218 -0.05472 0.00000 -0.00024 0.00011 -0.00013 -0.05485 D219 3.07940 0.00000 -0.00021 0.00017 -0.00005 3.07935 D220 3.14085 0.00000 0.00000 -0.00007 -0.00007 3.14078 D221 -0.00822 0.00000 0.00002 -0.00001 0.00002 -0.00820 D222 0.07624 0.00000 0.00029 -0.00015 0.00014 0.07638 D223 -3.08069 0.00000 0.00027 -0.00015 0.00011 -3.08057 D224 -3.11535 0.00000 0.00007 0.00001 0.00008 -3.11527 D225 0.01091 0.00000 0.00004 0.00001 0.00005 0.01096 D226 -0.00201 0.00000 -0.00005 0.00001 -0.00004 -0.00205 D227 -3.13892 0.00000 0.00002 0.00008 0.00010 -3.13882 D228 3.13207 0.00000 -0.00002 0.00007 0.00005 3.13212 D229 -0.00484 0.00000 0.00005 0.00014 0.00019 -0.00466 D230 3.13831 0.00000 0.00002 -0.00007 -0.00005 3.13825 D231 0.00988 0.00000 0.00000 -0.00002 -0.00002 0.00986 D232 -0.00792 0.00000 -0.00005 -0.00013 -0.00018 -0.00810 D233 -3.13635 0.00000 -0.00006 -0.00009 -0.00015 -3.13650 D234 2.06979 0.00000 -0.00224 -0.00174 -0.00398 2.06580 D235 -0.02970 -0.00001 -0.00223 -0.00175 -0.00398 -0.03368 D236 -2.12720 0.00000 -0.00223 -0.00174 -0.00397 -2.13116 D237 -1.06700 0.00000 -0.00217 -0.00168 -0.00385 -1.07085 D238 3.11669 0.00000 -0.00216 -0.00168 -0.00384 3.11285 D239 1.01920 0.00000 -0.00216 -0.00167 -0.00383 1.01537 D240 -0.00721 0.00000 0.00006 0.00002 0.00008 -0.00712 D241 3.10363 0.00000 0.00003 -0.00006 -0.00003 3.10360 D242 -3.13567 0.00000 0.00005 0.00007 0.00012 -3.13556 D243 -0.02484 0.00000 0.00002 -0.00001 0.00001 -0.02483 D244 3.12254 0.00000 -0.00011 -0.00002 -0.00013 3.12241 D245 -0.00331 0.00000 -0.00008 -0.00002 -0.00010 -0.00341 D246 0.01066 0.00000 -0.00008 0.00006 -0.00002 0.01064 D247 -3.11518 0.00000 -0.00005 0.00006 0.00001 -3.11518 D248 -2.07585 0.00000 0.00000 0.00010 0.00010 -2.07575 D249 2.14431 0.00000 0.00000 0.00010 0.00010 2.14441 D250 0.03021 0.00000 0.00001 0.00009 0.00010 0.03030 D251 1.03471 0.00000 -0.00003 0.00002 -0.00001 1.03470 D252 -1.02831 0.00000 -0.00003 0.00002 -0.00001 -1.02833 D253 3.14077 0.00000 -0.00002 0.00001 -0.00001 3.14076 D254 -1.04651 0.00000 -0.00009 -0.00005 -0.00014 -1.04665 D255 1.01385 0.00000 -0.00010 -0.00004 -0.00014 1.01371 D256 -3.13889 0.00000 -0.00008 -0.00005 -0.00013 -3.13902 D257 1.12388 0.00000 -0.00009 -0.00002 -0.00011 1.12377 D258 -3.09895 0.00000 -0.00010 -0.00001 -0.00011 -3.09905 D259 -0.96850 0.00000 -0.00008 -0.00002 -0.00010 -0.96859 D260 -3.13535 0.00000 -0.00006 -0.00007 -0.00012 -3.13547 D261 -1.07499 0.00000 -0.00006 -0.00006 -0.00012 -1.07511 D262 1.05545 0.00000 -0.00004 -0.00006 -0.00011 1.05535 D263 -0.10976 0.00000 0.00007 -0.00006 0.00002 -0.10975 D264 3.02285 0.00000 -0.00011 0.00017 0.00006 3.02291 D265 2.04547 0.00000 0.00006 -0.00003 0.00003 2.04550 D266 -1.10510 0.00000 -0.00013 0.00020 0.00007 -1.10503 D267 -2.18866 0.00000 0.00008 -0.00003 0.00004 -2.18862 D268 0.94395 0.00000 -0.00011 0.00020 0.00009 0.94404 D269 2.99126 0.00000 0.00031 0.00014 0.00045 2.99170 D270 0.27063 0.00000 -0.00006 -0.00006 -0.00012 0.27051 D271 -0.27779 0.00000 0.00042 0.00021 0.00063 -0.27716 D272 -2.99842 0.00000 0.00005 0.00002 0.00007 -2.99835 D273 -1.66681 0.00000 0.00032 0.00017 0.00050 -1.66631 D274 1.89575 0.00000 -0.00004 -0.00002 -0.00007 1.89568 D275 1.23187 0.00001 0.00043 0.00028 0.00070 1.23258 D276 -1.48876 0.00001 0.00006 0.00008 0.00014 -1.48862 D277 -2.36281 -0.00001 -0.00078 -0.00025 -0.00103 -2.36384 D278 -0.14609 0.00000 0.00002 0.00007 0.00009 -0.14600 D279 0.78817 -0.00001 -0.00059 -0.00049 -0.00108 0.78710 D280 3.00489 0.00000 0.00021 -0.00017 0.00005 3.00494 D281 3.12390 0.00000 0.00030 -0.00017 0.00013 3.12403 D282 -0.02698 0.00000 0.00010 0.00007 0.00017 -0.02681 D283 1.04871 0.00000 -0.00011 -0.00009 -0.00020 1.04851 D284 3.13229 0.00000 -0.00013 -0.00009 -0.00022 3.13207 D285 -1.06721 0.00000 -0.00009 -0.00009 -0.00019 -1.06740 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008892 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-1.357332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 05:09:42 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.09D-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 8 0 -1.326979 -0.121718 1.585637 2 7 0 1.094249 0.960339 -1.333266 3 7 0 -1.704619 1.273880 -1.014981 4 8 0 1.361386 -0.509532 0.957352 5 8 0 -0.653637 -1.360061 -0.752469 6 6 0 2.436300 -1.047679 0.403099 7 6 0 3.349623 -1.738832 1.232951 8 6 0 4.500385 -2.286222 0.679938 9 1 0 5.190596 -2.818494 1.333516 10 6 0 4.803924 -2.174657 -0.681450 11 6 0 3.903204 -1.481202 -1.482370 12 1 0 4.115712 -1.363009 -2.544640 13 6 0 2.725342 -0.929267 -0.971147 14 6 0 3.039309 -1.864357 2.699336 15 1 0 2.945922 -0.878574 3.171151 16 1 0 3.821069 -2.424518 3.222061 17 6 0 0.299724 1.624448 -2.406019 18 6 0 -0.979033 2.260066 -1.851518 19 1 0 2.082119 -2.375697 2.855357 20 6 0 6.053650 -2.796904 -1.255102 21 1 0 5.924079 -3.873078 -1.426163 22 1 0 6.907034 -2.677348 -0.578405 23 1 0 6.319377 -2.342443 -2.215229 24 6 0 1.777524 -0.240115 -1.919997 25 1 0 0.982083 -0.926055 -2.224589 26 1 0 2.330234 0.068729 -2.818038 27 6 0 2.129672 1.958896 -0.900051 28 1 0 3.068769 1.428090 -0.738367 29 1 0 1.834196 2.386867 0.054334 30 6 0 2.242676 3.034523 -1.999846 31 1 0 3.259264 3.098287 -2.395588 32 1 0 1.992554 4.019313 -1.595444 33 6 0 1.245442 2.617402 -3.092419 34 1 0 1.763295 2.121669 -3.918747 35 1 0 0.702250 3.465997 -3.518151 36 1 0 -0.001733 0.845526 -3.110317 37 1 0 -1.607387 2.517984 -2.720389 38 6 0 -0.847176 3.508721 -0.973578 39 1 0 0.047270 3.464222 -0.354585 40 1 0 -0.785875 4.410867 -1.587762 41 6 0 -2.100846 3.484569 -0.081074 42 1 0 -1.856790 3.748747 0.951278 43 1 0 -2.845855 4.205690 -0.427609 44 6 0 -2.662430 2.053615 -0.186661 45 1 0 -3.638375 2.066249 -0.687146 46 1 0 -2.789569 1.549858 0.771673 47 6 0 -2.437617 0.319104 -1.897291 48 1 0 -3.267219 0.856440 -2.378855 49 1 0 -1.743104 0.012193 -2.684093 50 6 0 -2.921947 -0.917145 -1.205516 51 6 0 -4.265124 -1.277356 -1.123524 52 1 0 -5.022598 -0.611792 -1.536336 53 6 0 -4.646117 -2.478789 -0.529412 54 6 0 -3.636912 -3.307756 -0.022842 55 1 0 -3.918735 -4.249305 0.447630 56 6 0 -2.286713 -2.972871 -0.080899 57 6 0 -1.928218 -1.753571 -0.682249 58 6 0 -6.096074 -2.888861 -0.433902 59 1 0 -6.287165 -3.821050 -0.979138 60 1 0 -6.755536 -2.119781 -0.848817 61 1 0 -6.395716 -3.057884 0.607241 62 6 0 -1.211973 -3.844744 0.507206 63 1 0 -0.667881 -3.305035 1.291193 64 1 0 -0.471557 -4.128888 -0.249037 65 1 0 -1.634321 -4.757218 0.939900 66 6 0 -1.147746 0.555734 2.761943 67 6 0 -0.473591 -0.289692 3.852409 68 1 0 -1.107828 -1.158217 4.049201 69 1 0 0.496688 -0.641509 3.490860 70 1 0 -0.344126 0.273212 4.782664 71 13 0 -0.172414 0.116037 0.197801 72 1 0 -2.105791 0.940208 3.157207 73 6 0 -0.299958 1.774763 2.443811 74 8 0 0.166433 1.902835 1.316701 75 8 0 -0.105317 2.656624 3.390770 76 6 0 0.718368 3.790656 3.073422 77 1 0 0.277690 4.352931 2.247201 78 1 0 0.741318 4.391941 3.979894 79 1 0 1.722539 3.456837 2.804002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243655 0.0923045 0.0797745 Leave Link 202 at Sat May 16 05:09:42 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.6987272423 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922229837 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.6065042586 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4535 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.27D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 352 GePol: Fraction of low-weight points (<1% of avg) = 7.76% GePol: Cavity surface area = 580.626 Ang**2 GePol: Cavity volume = 722.418 Ang**3 Leave Link 301 at Sat May 16 05:09:42 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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 05:09:44 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 05:09:44 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 05:09:46 2015, MaxMem= 5426380800 cpu: 24.6 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84661632828 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84661632828 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.99D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=1.81D-03 OVMax= 4.41D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.14D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662205927 Delta-E= -0.000005730990 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84662205927 IErMin= 2 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D+00 0.122D+01 Coeff: -0.224D+00 0.122D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=3.65D-04 DE=-5.73D-06 OVMax= 1.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.12D-07 CP: 1.00D+00 1.20D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662243727 Delta-E= -0.000000378004 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662243727 IErMin= 3 ErrMin= 3.16D-06 ErrMax= 3.16D-06 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-01 0.404D+00 0.681D+00 Coeff: -0.853D-01 0.404D+00 0.681D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.29D-07 MaxDP=3.28D-05 DE=-3.78D-07 OVMax= 2.17D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.21D+00 9.89D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662245102 Delta-E= -0.000000013748 Rises=F Damp=F DIIS: error= 2.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662245102 IErMin= 4 ErrMin= 2.11D-06 ErrMax= 2.11D-06 EMaxC= 1.00D-01 BMatC= 6.12D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-01-0.120D+00 0.363D+00 0.741D+00 Coeff: 0.153D-01-0.120D+00 0.363D+00 0.741D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.46D-05 DE=-1.37D-08 OVMax= 1.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.22D-08 CP: 1.00D+00 1.21D+00 1.12D+00 9.63D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662245641 Delta-E= -0.000000005389 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662245641 IErMin= 5 ErrMin= 6.03D-07 ErrMax= 6.03D-07 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 6.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.697D-01 0.111D+00 0.290D+00 0.658D+00 Coeff: 0.106D-01-0.697D-01 0.111D+00 0.290D+00 0.658D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=2.89D-06 DE=-5.39D-09 OVMax= 2.86D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.54D-08 CP: 1.00D+00 1.21D+00 1.15D+00 9.59D-01 9.58D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662245672 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662245672 IErMin= 6 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 4.23D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.139D-01-0.225D-02 0.203D-01 0.293D+00 0.701D+00 Coeff: 0.251D-02-0.139D-01-0.225D-02 0.203D-01 0.293D+00 0.701D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.13D-06 DE=-3.17D-10 OVMax= 1.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.21D+00 1.15D+00 9.68D-01 1.01D+00 CP: 1.07D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662245672 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1895.84662245672 IErMin= 7 ErrMin= 5.04D-08 ErrMax= 5.04D-08 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 4.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-03 0.301D-02-0.134D-01-0.260D-01 0.263D-01 0.250D+00 Coeff-Com: 0.761D+00 Coeff: -0.320D-03 0.301D-02-0.134D-01-0.260D-01 0.263D-01 0.250D+00 Coeff: 0.761D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.38D-09 MaxDP=4.43D-07 DE= 0.00D+00 OVMax= 6.74D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662246 A.U. after 7 cycles Convg = 0.7381D-08 -V/T = 2.0049 KE= 1.886555747887D+03 PE=-1.477195870124D+04 EE= 5.820949826634D+03 Leave Link 502 at Sat May 16 05:17:05 2015, MaxMem= 5426380800 cpu: 5222.1 (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 = 227 Leave Link 701 at Sat May 16 05:17:36 2015, MaxMem= 5426380800 cpu: 369.5 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 05:17:36 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 Sat May 16 05:23:50 2015, MaxMem= 5426380800 cpu: 4482.7 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.38539895D-01 4.41621409D+00-7.53976660D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000037670 0.000002830 0.000023624 2 7 -0.000033511 0.000010052 0.000016904 3 7 0.000013236 -0.000034201 -0.000016676 4 8 0.000011220 -0.000025410 0.000022736 5 8 0.000019515 0.000015234 -0.000023490 6 6 -0.000002472 0.000007468 0.000004030 7 6 -0.000006404 0.000003494 -0.000002973 8 6 0.000004225 -0.000000683 -0.000006826 9 1 -0.000001670 -0.000002547 -0.000002520 10 6 0.000001996 -0.000003957 0.000003704 11 6 -0.000005765 0.000003371 -0.000001711 12 1 0.000000491 0.000001852 -0.000001155 13 6 -0.000001113 0.000002055 -0.000005063 14 6 -0.000000470 -0.000004285 -0.000002682 15 1 -0.000001201 -0.000004545 -0.000000795 16 1 -0.000001470 -0.000004609 -0.000003104 17 6 0.000021270 -0.000000055 -0.000004570 18 6 -0.000005989 0.000005858 0.000013974 19 1 -0.000001559 -0.000003238 -0.000002610 20 6 -0.000000896 0.000000281 -0.000004213 21 1 -0.000001226 0.000000861 -0.000004663 22 1 -0.000001454 -0.000001799 -0.000001957 23 1 0.000000310 0.000001727 -0.000001460 24 6 0.000015200 -0.000019255 -0.000013188 25 1 -0.000001528 0.000007575 0.000000979 26 1 -0.000000638 0.000004507 0.000004493 27 6 -0.000031820 -0.000027896 0.000002064 28 1 0.000002506 0.000000948 0.000001898 29 1 -0.000003696 0.000017503 0.000017348 30 6 0.000004031 0.000008617 -0.000004137 31 1 0.000001527 0.000002820 0.000006213 32 1 -0.000000353 -0.000000360 0.000004650 33 6 -0.000001359 0.000002516 0.000012958 34 1 0.000002356 0.000001391 0.000002315 35 1 0.000002817 0.000002412 0.000001451 36 1 -0.000001392 0.000005320 0.000002015 37 1 0.000001227 0.000004634 0.000002491 38 6 -0.000002814 -0.000002423 0.000002055 39 1 0.000004756 -0.000003385 0.000008963 40 1 0.000004151 0.000000779 0.000005384 41 6 -0.000003437 -0.000006090 0.000004946 42 1 0.000004057 -0.000001428 0.000002378 43 1 0.000001402 -0.000000091 0.000005685 44 6 -0.000014244 0.000015786 0.000016755 45 1 0.000003659 0.000002158 -0.000001357 46 1 0.000002892 -0.000002724 -0.000000799 47 6 0.000006276 0.000009872 0.000008562 48 1 -0.000000038 0.000003455 -0.000000606 49 1 -0.000003096 0.000002547 0.000000152 50 6 -0.000002506 -0.000001554 -0.000009324 51 6 0.000002876 0.000008824 -0.000004461 52 1 -0.000001034 0.000001750 -0.000000692 53 6 0.000003373 -0.000000565 0.000001880 54 6 -0.000006499 0.000005470 -0.000001671 55 1 -0.000001610 0.000001484 -0.000004845 56 6 0.000006348 0.000007307 -0.000000554 57 6 -0.000027587 -0.000018120 0.000010808 58 6 -0.000001039 0.000001104 -0.000004516 59 1 -0.000002141 0.000005807 -0.000007768 60 1 -0.000001130 0.000003878 -0.000001173 61 1 0.000001038 -0.000000435 -0.000005405 62 6 0.000000193 -0.000001122 -0.000004755 63 1 -0.000002932 0.000000108 -0.000004108 64 1 -0.000001442 0.000001792 -0.000004982 65 1 -0.000001601 0.000000163 -0.000006526 66 6 0.000007750 -0.000014145 -0.000002669 67 6 -0.000006063 -0.000005055 -0.000006914 68 1 -0.000001776 -0.000003861 -0.000001368 69 1 0.000001417 -0.000004490 -0.000000591 70 1 0.000000051 -0.000005267 -0.000000273 71 13 0.000047122 0.000066075 -0.000038461 72 1 -0.000000985 -0.000000515 -0.000000497 73 6 -0.000014334 0.000014029 -0.000005880 74 8 0.000027453 -0.000035478 -0.000013601 75 8 0.000011344 -0.000009007 0.000008759 76 6 -0.000001428 -0.000000479 0.000002959 77 1 0.000002399 -0.000004152 0.000004669 78 1 0.000000183 -0.000006066 0.000005009 79 1 0.000000724 -0.000006416 0.000004777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066075 RMS 0.000010755 Leave Link 716 at Sat May 16 05:23:50 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032330 RMS 0.000003754 Search for a local minimum. Step number 28 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37545D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -4.97D-07 DEPred=-1.36D-07 R= 3.66D+00 Trust test= 3.66D+00 RLast= 1.32D-02 DXMaxT set to 2.65D-01 ITU= 0 0 -1 0 -1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00055 0.00280 0.00399 0.00473 Eigenvalues --- 0.00603 0.00656 0.00692 0.00716 0.00866 Eigenvalues --- 0.00973 0.01017 0.01081 0.01242 0.01325 Eigenvalues --- 0.01466 0.01501 0.01525 0.01544 0.01572 Eigenvalues --- 0.01608 0.01625 0.01803 0.01895 0.01974 Eigenvalues --- 0.02074 0.02102 0.02129 0.02130 0.02146 Eigenvalues --- 0.02163 0.02172 0.02175 0.02179 0.02234 Eigenvalues --- 0.02279 0.02329 0.02379 0.02493 0.02604 Eigenvalues --- 0.03001 0.03291 0.03623 0.03756 0.03984 Eigenvalues --- 0.04096 0.04220 0.04339 0.04481 0.04543 Eigenvalues --- 0.04653 0.04926 0.04939 0.04979 0.05159 Eigenvalues --- 0.05198 0.05252 0.05385 0.05499 0.05557 Eigenvalues --- 0.05576 0.05622 0.05686 0.05781 0.05858 Eigenvalues --- 0.05934 0.05986 0.06135 0.06252 0.06506 Eigenvalues --- 0.06799 0.07049 0.07073 0.07079 0.07099 Eigenvalues --- 0.07101 0.07119 0.07126 0.07135 0.07188 Eigenvalues --- 0.07247 0.07249 0.07295 0.07454 0.07464 Eigenvalues --- 0.07612 0.07839 0.08032 0.08412 0.08531 Eigenvalues --- 0.08849 0.09150 0.09482 0.09580 0.09990 Eigenvalues --- 0.10327 0.10359 0.10721 0.10760 0.11104 Eigenvalues --- 0.11617 0.12219 0.12831 0.14012 0.14828 Eigenvalues --- 0.15685 0.15961 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16007 0.16012 0.16016 0.16033 0.16051 Eigenvalues --- 0.16068 0.16161 0.16327 0.16731 0.16843 Eigenvalues --- 0.18182 0.19492 0.19845 0.20081 0.22379 Eigenvalues --- 0.22482 0.23474 0.23479 0.23520 0.23602 Eigenvalues --- 0.24174 0.24601 0.24889 0.24994 0.25002 Eigenvalues --- 0.25010 0.25030 0.25101 0.25241 0.25752 Eigenvalues --- 0.25963 0.26232 0.26740 0.27455 0.27569 Eigenvalues --- 0.27838 0.28632 0.29042 0.29244 0.29782 Eigenvalues --- 0.29890 0.30595 0.30987 0.31140 0.31320 Eigenvalues --- 0.31401 0.31423 0.31444 0.31948 0.31987 Eigenvalues --- 0.32391 0.32902 0.33397 0.33680 0.33921 Eigenvalues --- 0.33965 0.33980 0.33987 0.34036 0.34045 Eigenvalues --- 0.34055 0.34067 0.34110 0.34113 0.34144 Eigenvalues --- 0.34153 0.34181 0.34201 0.34250 0.34289 Eigenvalues --- 0.34309 0.34316 0.34325 0.34338 0.34365 Eigenvalues --- 0.34418 0.34481 0.34535 0.34552 0.34626 Eigenvalues --- 0.34757 0.34848 0.34868 0.34889 0.34903 Eigenvalues --- 0.34917 0.34959 0.35194 0.37235 0.37241 Eigenvalues --- 0.37252 0.37377 0.38982 0.39407 0.40460 Eigenvalues --- 0.41540 0.41667 0.42096 0.42571 0.44042 Eigenvalues --- 0.44204 0.45159 0.45462 0.46541 0.46589 Eigenvalues --- 0.46854 0.47144 0.54834 0.55783 0.58942 Eigenvalues --- 0.85589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.15032364D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.15370 -1.62101 0.10476 0.59360 -0.23105 Iteration 1 RMS(Cart)= 0.00069072 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58745 -0.00001 -0.00002 -0.00001 -0.00003 2.58742 R2 3.44098 0.00003 -0.00003 0.00005 0.00003 3.44101 R3 2.81760 0.00000 0.00002 0.00000 0.00002 2.81762 R4 2.83598 0.00001 0.00002 0.00001 0.00003 2.83601 R5 2.83893 -0.00001 0.00001 0.00002 0.00003 2.83895 R6 4.07999 -0.00002 -0.00059 -0.00012 -0.00071 4.07928 R7 2.80217 0.00000 -0.00003 0.00003 0.00000 2.80217 R8 2.81023 0.00001 0.00004 0.00000 0.00004 2.81027 R9 2.82029 0.00000 -0.00004 0.00003 -0.00001 2.82028 R10 4.29225 -0.00002 -0.00026 -0.00012 -0.00038 4.29188 R11 2.50147 -0.00001 -0.00003 -0.00001 -0.00004 2.50143 R12 3.44366 0.00002 0.00021 0.00005 0.00026 3.44392 R13 2.52428 0.00002 -0.00002 0.00001 0.00000 2.52427 R14 3.43985 0.00000 0.00010 0.00007 0.00017 3.44002 R15 2.67281 0.00000 0.00002 -0.00001 0.00002 2.67283 R16 2.66319 0.00000 0.00001 0.00001 0.00002 2.66320 R17 2.62510 0.00000 0.00000 0.00000 -0.00001 2.62509 R18 2.84235 0.00000 0.00000 0.00000 0.00000 2.84235 R19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64424 0.00000 0.00000 0.00000 0.00000 2.64424 R21 2.62777 0.00000 0.00000 0.00000 0.00000 2.62777 R22 2.85223 0.00000 0.00000 0.00000 0.00000 2.85222 R23 2.05932 0.00000 0.00000 0.00000 0.00000 2.05933 R24 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R25 2.84942 0.00000 -0.00001 0.00000 -0.00001 2.84941 R26 2.07276 0.00000 0.00000 0.00000 0.00000 2.07277 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07184 0.00000 0.00000 0.00000 0.00000 2.07183 R29 2.89486 0.00000 0.00001 0.00002 0.00003 2.89489 R30 2.89781 -0.00001 0.00001 -0.00001 -0.00001 2.89780 R31 2.06459 0.00000 0.00000 -0.00001 0.00000 2.06459 R32 2.08409 0.00000 -0.00001 0.00001 0.00000 2.08409 R33 2.89523 0.00000 0.00003 0.00000 0.00003 2.89526 R34 2.07371 0.00000 0.00000 0.00000 0.00000 2.07372 R35 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R36 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R37 2.06665 0.00000 -0.00001 -0.00001 -0.00001 2.06664 R38 2.07642 0.00000 -0.00001 0.00000 -0.00001 2.07641 R39 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R40 2.05391 0.00000 -0.00003 0.00003 0.00000 2.05391 R41 2.91489 0.00001 0.00002 0.00001 0.00003 2.91492 R42 4.05710 -0.00002 -0.00080 -0.00019 -0.00099 4.05611 R43 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R44 2.06656 0.00000 -0.00001 0.00001 0.00000 2.06656 R45 2.90440 -0.00001 0.00003 -0.00003 0.00000 2.90439 R46 2.06728 0.00000 -0.00001 0.00001 0.00000 2.06728 R47 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R48 2.05726 0.00001 -0.00001 -0.00001 -0.00002 2.05724 R49 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R50 2.90848 0.00000 -0.00001 0.00000 -0.00001 2.90847 R51 2.06586 0.00000 0.00000 -0.00001 0.00000 2.06586 R52 2.06590 0.00000 0.00000 0.00000 0.00000 2.06589 R53 2.91174 -0.00001 -0.00003 0.00000 -0.00003 2.91172 R54 2.07278 0.00000 0.00001 -0.00001 0.00000 2.07278 R55 2.06001 0.00000 -0.00001 0.00000 -0.00001 2.06000 R56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R57 2.06629 0.00000 0.00001 -0.00001 0.00000 2.06629 R58 2.82919 0.00000 0.00003 -0.00002 0.00001 2.82920 R59 2.63249 0.00000 -0.00001 0.00000 -0.00001 2.63248 R60 2.64623 0.00000 0.00001 -0.00001 0.00001 2.64624 R61 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R62 2.63315 0.00000 0.00000 0.00000 0.00000 2.63315 R63 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R64 2.85321 0.00000 -0.00001 0.00000 0.00000 2.85320 R65 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R66 2.63110 0.00000 0.00000 0.00000 0.00000 2.63110 R67 2.65695 -0.00001 0.00000 0.00000 0.00000 2.65696 R68 2.84157 0.00000 0.00000 0.00000 0.00000 2.84157 R69 2.07248 0.00000 0.00001 0.00001 0.00002 2.07250 R70 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R71 2.07210 0.00000 -0.00001 -0.00001 -0.00002 2.07209 R72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R73 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R74 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R75 2.90204 0.00000 -0.00002 -0.00001 -0.00004 2.90200 R76 2.08890 0.00000 -0.00001 0.00002 0.00001 2.08891 R77 2.86964 0.00000 0.00007 -0.00002 0.00005 2.86969 R78 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R79 2.06658 0.00000 -0.00001 0.00001 0.00000 2.06658 R80 2.06923 0.00000 0.00001 -0.00001 0.00000 2.06922 R81 4.03509 -0.00001 -0.00034 -0.00015 -0.00049 4.03460 R82 2.31775 0.00000 -0.00003 0.00003 0.00000 2.31775 R83 2.47279 0.00001 0.00002 -0.00003 -0.00002 2.47278 R84 2.71569 0.00000 0.00004 -0.00001 0.00002 2.71571 R85 2.06404 0.00000 -0.00001 0.00000 -0.00001 2.06403 R86 2.05604 0.00000 -0.00001 0.00000 0.00000 2.05603 R87 2.06351 0.00000 -0.00001 0.00000 0.00000 2.06351 A1 2.10271 -0.00001 0.00001 -0.00004 -0.00004 2.10268 A2 1.89401 0.00000 0.00001 -0.00002 -0.00001 1.89400 A3 1.85323 0.00000 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1.94890 A41 1.85650 0.00000 0.00001 -0.00001 0.00000 1.85650 A42 1.86846 0.00000 0.00001 -0.00003 -0.00002 1.86844 A43 1.99124 0.00000 -0.00001 0.00004 0.00003 1.99127 A44 1.87427 0.00000 0.00000 0.00002 0.00002 1.87429 A45 1.92119 0.00000 0.00003 -0.00001 0.00002 1.92121 A46 1.91422 0.00000 -0.00004 0.00000 -0.00003 1.91419 A47 1.89779 0.00000 0.00000 0.00003 0.00004 1.89783 A48 1.83472 0.00000 0.00002 -0.00003 -0.00002 1.83470 A49 1.86238 0.00000 0.00004 -0.00002 0.00002 1.86240 A50 2.06433 0.00000 -0.00003 0.00001 -0.00002 2.06431 A51 1.88588 0.00000 0.00002 0.00000 0.00002 1.88589 A52 1.94527 0.00000 0.00000 0.00000 0.00000 1.94527 A53 1.94463 0.00000 -0.00002 0.00000 -0.00002 1.94461 A54 1.94238 0.00000 0.00003 0.00000 0.00003 1.94241 A55 1.87052 0.00000 0.00000 0.00000 -0.00001 1.87051 A56 1.87444 0.00000 -0.00001 0.00000 -0.00001 1.87443 A57 1.88309 0.00000 0.00001 0.00000 0.00001 1.88310 A58 1.98861 0.00000 -0.00001 -0.00001 -0.00002 1.98859 A59 1.85402 0.00000 -0.00002 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D192 2.44350 0.00000 -0.00038 0.00032 -0.00007 2.44344 D193 0.35108 0.00000 -0.00039 0.00032 -0.00007 0.35101 D194 2.40222 0.00000 -0.00014 0.00004 -0.00010 2.40212 D195 -1.80238 0.00000 -0.00014 0.00004 -0.00010 -1.80248 D196 0.28150 0.00000 -0.00014 0.00005 -0.00009 0.28141 D197 0.31770 0.00000 -0.00014 0.00003 -0.00011 0.31759 D198 2.39628 0.00000 -0.00013 0.00002 -0.00011 2.39618 D199 -1.80302 0.00000 -0.00014 0.00004 -0.00010 -1.80311 D200 -1.78090 0.00000 -0.00014 0.00007 -0.00007 -1.78097 D201 0.29768 0.00000 -0.00013 0.00006 -0.00007 0.29761 D202 2.38157 0.00000 -0.00014 0.00008 -0.00006 2.38151 D203 0.07551 0.00000 0.00011 0.00000 0.00011 0.07561 D204 -1.98828 0.00000 0.00013 0.00002 0.00015 -1.98813 D205 2.17768 0.00000 0.00011 -0.00001 0.00009 2.17777 D206 -2.03928 0.00000 0.00010 0.00002 0.00012 -2.03916 D207 2.18011 0.00000 0.00013 0.00004 0.00017 2.18028 D208 0.06289 0.00000 0.00010 0.00001 0.00011 0.06300 D209 2.17233 0.00000 0.00012 0.00000 0.00012 2.17245 D210 0.10854 0.00000 0.00014 0.00002 0.00016 0.10871 D211 -2.00868 0.00000 0.00012 -0.00001 0.00011 -2.00857 D212 2.08844 0.00000 0.00004 -0.00016 -0.00013 2.08831 D213 -1.10490 0.00000 0.00010 -0.00005 0.00005 -1.10485 D214 -0.06462 0.00000 0.00003 -0.00014 -0.00012 -0.06474 D215 3.02523 0.00000 0.00009 -0.00003 0.00006 3.02529 D216 -2.11827 0.00000 0.00006 -0.00016 -0.00011 -2.11837 D217 0.97158 0.00000 0.00012 -0.00005 0.00007 0.97165 D218 -0.05485 0.00000 0.00001 0.00011 0.00012 -0.05473 D219 3.07935 0.00000 0.00009 0.00009 0.00017 3.07952 D220 3.14078 0.00000 -0.00005 -0.00001 -0.00006 3.14072 D221 -0.00820 0.00000 0.00002 -0.00003 -0.00001 -0.00821 D222 0.07638 0.00000 -0.00006 -0.00003 -0.00009 0.07629 D223 -3.08057 0.00000 -0.00007 -0.00010 -0.00017 -3.08075 D224 -3.11527 0.00000 0.00000 0.00009 0.00008 -3.11519 D225 0.01096 0.00000 -0.00001 0.00001 0.00000 0.01096 D226 -0.00205 0.00000 0.00000 0.00003 0.00003 -0.00202 D227 -3.13882 0.00000 0.00003 0.00012 0.00015 -3.13867 D228 3.13212 0.00000 0.00007 0.00001 0.00008 3.13220 D229 -0.00466 0.00000 0.00011 0.00010 0.00020 -0.00446 D230 3.13825 0.00000 -0.00005 -0.00002 -0.00007 3.13819 D231 0.00986 0.00000 -0.00003 -0.00002 -0.00004 0.00982 D232 -0.00810 0.00000 -0.00008 -0.00010 -0.00019 -0.00829 D233 -3.13650 0.00000 -0.00006 -0.00010 -0.00016 -3.13666 D234 2.06580 0.00000 -0.00154 -0.00162 -0.00316 2.06264 D235 -0.03368 0.00000 -0.00154 -0.00161 -0.00315 -0.03684 D236 -2.13116 0.00000 -0.00152 -0.00163 -0.00315 -2.13432 D237 -1.07085 0.00000 -0.00151 -0.00153 -0.00304 -1.07388 D238 3.11285 0.00000 -0.00151 -0.00152 -0.00303 3.10982 D239 1.01537 0.00000 -0.00149 -0.00154 -0.00303 1.01234 D240 -0.00712 0.00000 0.00003 0.00000 0.00003 -0.00709 D241 3.10360 0.00000 -0.00004 -0.00001 -0.00005 3.10356 D242 -3.13556 0.00000 0.00006 0.00000 0.00006 -3.13550 D243 -0.02483 0.00000 -0.00002 -0.00001 -0.00002 -0.02485 D244 3.12241 0.00000 -0.00002 -0.00007 -0.00009 3.12232 D245 -0.00341 0.00000 -0.00002 0.00001 -0.00001 -0.00341 D246 0.01064 0.00000 0.00005 -0.00007 -0.00002 0.01062 D247 -3.11518 0.00000 0.00006 0.00001 0.00007 -3.11511 D248 -2.07575 0.00000 0.00014 0.00010 0.00024 -2.07551 D249 2.14441 0.00000 0.00014 0.00010 0.00024 2.14464 D250 0.03030 0.00000 0.00013 0.00010 0.00023 0.03053 D251 1.03470 0.00000 0.00006 0.00010 0.00016 1.03486 D252 -1.02833 0.00000 0.00007 0.00009 0.00016 -1.02817 D253 3.14076 0.00000 0.00006 0.00009 0.00015 3.14091 D254 -1.04665 0.00000 -0.00016 0.00002 -0.00014 -1.04679 D255 1.01371 0.00000 -0.00013 0.00002 -0.00011 1.01360 D256 -3.13902 0.00000 -0.00014 0.00002 -0.00012 -3.13914 D257 1.12377 0.00000 -0.00013 -0.00001 -0.00014 1.12363 D258 -3.09905 0.00000 -0.00010 0.00000 -0.00011 -3.09916 D259 -0.96859 0.00000 -0.00011 -0.00001 -0.00012 -0.96871 D260 -3.13547 0.00000 -0.00016 0.00002 -0.00014 -3.13562 D261 -1.07511 0.00000 -0.00013 0.00002 -0.00011 -1.07523 D262 1.05535 0.00000 -0.00014 0.00002 -0.00012 1.05522 D263 -0.10975 0.00000 0.00016 0.00023 0.00039 -0.10936 D264 3.02291 0.00000 0.00026 0.00008 0.00034 3.02326 D265 2.04550 0.00000 0.00021 0.00020 0.00041 2.04590 D266 -1.10503 0.00000 0.00031 0.00005 0.00036 -1.10467 D267 -2.18862 0.00000 0.00021 0.00021 0.00043 -2.18819 D268 0.94404 0.00000 0.00032 0.00007 0.00038 0.94442 D269 2.99170 0.00000 0.00043 -0.00002 0.00041 2.99211 D270 0.27051 0.00000 0.00012 0.00012 0.00024 0.27075 D271 -0.27716 0.00000 0.00045 -0.00006 0.00039 -0.27676 D272 -2.99835 0.00000 0.00015 0.00008 0.00022 -2.99813 D273 -1.66631 0.00000 0.00033 -0.00010 0.00023 -1.66608 D274 1.89568 -0.00001 0.00003 0.00003 0.00006 1.89574 D275 1.23258 0.00001 0.00063 -0.00003 0.00060 1.23318 D276 -1.48862 0.00001 0.00033 0.00010 0.00043 -1.48819 D277 -2.36384 -0.00001 -0.00093 -0.00004 -0.00097 -2.36481 D278 -0.14600 0.00000 -0.00019 -0.00022 -0.00041 -0.14641 D279 0.78710 -0.00001 -0.00104 0.00012 -0.00092 0.78617 D280 3.00494 -0.00001 -0.00029 -0.00007 -0.00036 3.00457 D281 3.12403 0.00000 -0.00007 -0.00001 -0.00008 3.12395 D282 -0.02681 0.00000 0.00004 -0.00016 -0.00013 -0.02694 D283 1.04851 0.00000 -0.00023 -0.00013 -0.00037 1.04815 D284 3.13207 0.00000 -0.00023 -0.00011 -0.00034 3.13172 D285 -1.06740 0.00000 -0.00022 -0.00014 -0.00036 -1.06776 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006892 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-5.033130D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 05:23:51 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.20D-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 8 0 -1.327227 -0.121796 1.585234 2 7 0 1.094075 0.960536 -1.333058 3 7 0 -1.704691 1.274457 -1.014713 4 8 0 1.360942 -0.510307 0.957086 5 8 0 -0.653911 -1.359527 -0.753374 6 6 0 2.435917 -1.048145 0.402706 7 6 0 3.349231 -1.739540 1.232381 8 6 0 4.500084 -2.286646 0.679281 9 1 0 5.190268 -2.819110 1.332732 10 6 0 4.803732 -2.174595 -0.682043 11 6 0 3.903042 -1.480901 -1.482788 12 1 0 4.115637 -1.362310 -2.544999 13 6 0 2.725098 -0.929223 -0.971476 14 6 0 3.038790 -1.865623 2.698692 15 1 0 2.945477 -0.880023 3.170908 16 1 0 3.820442 -2.426086 3.221254 17 6 0 0.299683 1.625070 -2.405663 18 6 0 -0.978948 2.260786 -1.850944 19 1 0 2.081528 -2.376914 2.854428 20 6 0 6.053509 -2.796626 -1.255820 21 1 0 5.923649 -3.872568 -1.428131 22 1 0 6.906605 -2.678119 -0.578578 23 1 0 6.319854 -2.341202 -2.215321 24 6 0 1.777384 -0.239729 -1.920177 25 1 0 0.981939 -0.925511 -2.225091 26 1 0 2.330182 0.069483 -2.818030 27 6 0 2.129541 1.958917 -0.899493 28 1 0 3.068543 1.427968 -0.737732 29 1 0 1.833969 2.386785 0.054907 30 6 0 2.242871 3.034704 -1.999117 31 1 0 3.259496 3.098290 -2.394790 32 1 0 1.992947 4.019483 -1.594569 33 6 0 1.245601 2.617999 -3.091815 34 1 0 1.763399 2.122348 -3.918227 35 1 0 0.702575 3.466779 -3.517386 36 1 0 -0.001921 0.846363 -3.110132 37 1 0 -1.607258 2.519150 -2.719711 38 6 0 -0.846784 3.509101 -0.972543 39 1 0 0.047684 3.464209 -0.353627 40 1 0 -0.785335 4.411461 -1.586396 41 6 0 -2.100361 3.484874 -0.079923 42 1 0 -1.856114 3.748536 0.952514 43 1 0 -2.845227 4.206335 -0.426053 44 6 0 -2.662310 2.054121 -0.186067 45 1 0 -3.638236 2.067204 -0.686580 46 1 0 -2.789573 1.549988 0.772046 47 6 0 -2.437966 0.320081 -1.897213 48 1 0 -3.267616 0.857665 -2.378414 49 1 0 -1.743669 0.013359 -2.684280 50 6 0 -2.922280 -0.916346 -1.205737 51 6 0 -4.265480 -1.276386 -1.123437 52 1 0 -5.022988 -0.610618 -1.535856 53 6 0 -4.646453 -2.477892 -0.529453 54 6 0 -3.637206 -3.307066 -0.023307 55 1 0 -3.919017 -4.248644 0.447116 56 6 0 -2.286979 -2.972354 -0.081695 57 6 0 -1.928492 -1.752987 -0.682917 58 6 0 -6.096413 -2.887903 -0.433768 59 1 0 -6.288362 -3.818304 -0.981769 60 1 0 -6.756117 -2.117349 -0.845554 61 1 0 -6.394968 -3.060149 0.607151 62 6 0 -1.212198 -3.844443 0.506016 63 1 0 -0.667982 -3.304979 1.290086 64 1 0 -0.471892 -4.128405 -0.250403 65 1 0 -1.634527 -4.757020 0.938515 66 6 0 -1.147681 0.554976 2.761864 67 6 0 -0.474147 -0.291377 3.851969 68 1 0 -1.109005 -1.159531 4.048396 69 1 0 0.495898 -0.643715 3.490299 70 1 0 -0.344313 0.271052 4.782459 71 13 0 -0.172589 0.116267 0.197493 72 1 0 -2.105527 0.939854 3.157232 73 6 0 -0.299177 1.773690 2.444310 74 8 0 0.166953 1.902158 1.317138 75 8 0 -0.103711 2.654840 3.391748 76 6 0 0.720722 3.788475 3.074864 77 1 0 0.280474 4.351347 2.248826 78 1 0 0.744011 4.389390 3.981570 79 1 0 1.724680 3.454062 2.805387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243806 0.0923042 0.0797801 Leave Link 202 at Sat May 16 05:23:51 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.8042601166 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922252258 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.7120348908 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4533 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.22D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 347 GePol: Fraction of low-weight points (<1% of avg) = 7.65% GePol: Cavity surface area = 580.630 Ang**2 GePol: Cavity volume = 722.425 Ang**3 Leave Link 301 at Sat May 16 05:23:52 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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 05:23:53 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 05:23:53 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 05:23:56 2015, MaxMem= 5426380800 cpu: 24.6 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84661810380 DIIS: error= 9.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84661810380 IErMin= 1 ErrMin= 9.87D-05 ErrMax= 9.87D-05 EMaxC= 1.00D-01 BMatC= 2.72D-06 BMatP= 2.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=1.11D-03 OVMax= 3.45D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.57D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662297383 Delta-E= -0.000004870033 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84662297383 IErMin= 2 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 2.72D-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= 0.305 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=2.58D-04 DE=-4.87D-06 OVMax= 1.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.77D-07 CP: 1.00D+00 1.17D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662327416 Delta-E= -0.000000300324 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662327416 IErMin= 3 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 1.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D+00 0.524D+00 0.577D+00 Coeff: -0.101D+00 0.524D+00 0.577D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.91D-07 MaxDP=3.25D-05 DE=-3.00D-07 OVMax= 2.36D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 1.19D+00 8.78D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662330426 Delta-E= -0.000000030097 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662330426 IErMin= 4 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 3.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-02-0.880D-01 0.221D+00 0.860D+00 Coeff: 0.743D-02-0.880D-01 0.221D+00 0.860D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=3.05D-05 DE=-3.01D-08 OVMax= 1.04D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.59D-08 CP: 1.00D+00 1.19D+00 1.00D+00 1.05D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662330944 Delta-E= -0.000000005185 Rises=F Damp=F DIIS: error= 8.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662330944 IErMin= 5 ErrMin= 8.26D-07 ErrMax= 8.26D-07 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 4.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.870D-02-0.677D-01 0.672D-01 0.369D+00 0.622D+00 Coeff: 0.870D-02-0.677D-01 0.672D-01 0.369D+00 0.622D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=5.02D-06 DE=-5.19D-09 OVMax= 4.25D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.19D+00 1.03D+00 1.07D+00 9.28D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662330967 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662330967 IErMin= 6 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 4.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.150D-01-0.940D-02 0.801D-02 0.277D+00 0.737D+00 Coeff: 0.259D-02-0.150D-01-0.940D-02 0.801D-02 0.277D+00 0.737D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=1.78D-06 DE=-2.26D-10 OVMax= 1.80D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 1.00D+00 1.19D+00 1.04D+00 1.08D+00 9.75D-01 CP: 1.09D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662330992 Delta-E= -0.000000000254 Rises=F Damp=F DIIS: error= 8.66D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84662330992 IErMin= 7 ErrMin= 8.66D-08 ErrMax= 8.66D-08 EMaxC= 1.00D-01 BMatC= 4.94D-12 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-03 0.459D-02-0.108D-01-0.438D-01-0.683D-02 0.198D+00 Coeff-Com: 0.859D+00 Coeff: -0.406D-03 0.459D-02-0.108D-01-0.438D-01-0.683D-02 0.198D+00 Coeff: 0.859D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.91D-09 MaxDP=7.75D-07 DE=-2.54D-10 OVMax= 9.71D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662331 A.U. after 7 cycles Convg = 0.9912D-08 -V/T = 2.0049 KE= 1.886555993817D+03 PE=-1.477217024235D+04 EE= 5.821055590337D+03 Leave Link 502 at Sat May 16 05:31:21 2015, MaxMem= 5426380800 cpu: 5304.2 (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 = 227 Leave Link 701 at Sat May 16 05:31:52 2015, MaxMem= 5426380800 cpu: 371.2 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 05:31:53 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 Sat May 16 05:38:07 2015, MaxMem= 5426380800 cpu: 4487.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.39715484D-01 4.41716756D+00-7.52436404D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000047213 -0.000005056 0.000016702 2 7 -0.000010239 0.000035644 0.000018083 3 7 0.000010438 -0.000014769 -0.000002583 4 8 -0.000001364 0.000000827 0.000008657 5 8 0.000012009 0.000016873 -0.000008169 6 6 0.000006157 -0.000000505 0.000005717 7 6 -0.000009172 0.000003479 -0.000002512 8 6 0.000004379 -0.000004232 -0.000010363 9 1 -0.000001676 -0.000002426 -0.000002351 10 6 0.000002366 -0.000003513 0.000006990 11 6 -0.000007101 0.000003836 -0.000002367 12 1 0.000000611 0.000001475 -0.000000715 13 6 -0.000000419 0.000003383 -0.000006808 14 6 0.000000734 -0.000004006 -0.000002759 15 1 -0.000001686 -0.000004286 -0.000001304 16 1 -0.000001114 -0.000004328 -0.000003051 17 6 0.000012096 -0.000002724 -0.000002763 18 6 -0.000000213 0.000006468 0.000009675 19 1 -0.000000984 -0.000004104 -0.000002798 20 6 -0.000000283 0.000000432 -0.000004857 21 1 -0.000001241 0.000000762 -0.000003682 22 1 -0.000000990 -0.000001521 -0.000002123 23 1 -0.000000330 0.000001320 -0.000001425 24 6 0.000009764 -0.000017999 -0.000005364 25 1 -0.000002067 0.000004610 -0.000000813 26 1 -0.000000534 0.000001961 0.000002920 27 6 -0.000016580 -0.000021823 -0.000006078 28 1 0.000002157 0.000001633 0.000001939 29 1 0.000001682 0.000015808 0.000007189 30 6 0.000001408 0.000003783 -0.000001083 31 1 0.000002495 0.000002907 0.000006272 32 1 0.000001678 -0.000000150 0.000005790 33 6 -0.000002138 0.000000174 0.000013622 34 1 0.000000540 0.000002765 0.000001996 35 1 0.000001886 0.000003118 0.000001514 36 1 -0.000004375 0.000005792 0.000000776 37 1 -0.000000046 0.000002313 0.000002258 38 6 -0.000004303 -0.000003455 -0.000004773 39 1 0.000005989 -0.000002174 0.000010872 40 1 0.000003212 0.000000720 0.000005386 41 6 -0.000004883 -0.000002977 0.000008990 42 1 0.000003285 -0.000000786 0.000002752 43 1 0.000000658 -0.000000649 0.000005256 44 6 -0.000012223 0.000010199 0.000004420 45 1 0.000003221 0.000002810 0.000000654 46 1 0.000003983 -0.000001941 0.000001820 47 6 0.000003663 0.000005333 0.000000308 48 1 0.000001771 0.000004820 -0.000000598 49 1 0.000000597 0.000003193 0.000001360 50 6 -0.000001944 0.000003154 -0.000009928 51 6 0.000002635 0.000007383 -0.000002719 52 1 -0.000001162 0.000001783 -0.000000879 53 6 0.000004972 -0.000001265 0.000001509 54 6 -0.000006691 0.000004198 -0.000003210 55 1 -0.000001776 0.000001746 -0.000004767 56 6 0.000011507 0.000007540 -0.000002946 57 6 -0.000033297 -0.000016102 0.000005364 58 6 -0.000002608 0.000002812 -0.000002313 59 1 -0.000001344 0.000005022 -0.000007457 60 1 -0.000000340 0.000003433 -0.000002899 61 1 -0.000000011 0.000000411 -0.000004928 62 6 -0.000000278 -0.000002225 -0.000004522 63 1 -0.000002926 0.000000287 -0.000003676 64 1 -0.000001817 0.000002010 -0.000004674 65 1 -0.000001782 0.000000376 -0.000006586 66 6 0.000017516 -0.000002487 -0.000002474 67 6 -0.000004192 -0.000006986 -0.000000534 68 1 -0.000001621 -0.000003356 -0.000002598 69 1 -0.000000217 -0.000003213 -0.000001181 70 1 0.000000790 -0.000006272 0.000001140 71 13 0.000052695 0.000000661 -0.000031887 72 1 -0.000000249 0.000000641 0.000001079 73 6 -0.000034561 -0.000002362 0.000007696 74 8 0.000025996 -0.000015971 -0.000010536 75 8 0.000013669 -0.000004904 0.000000370 76 6 -0.000004707 -0.000005038 0.000006221 77 1 0.000002364 -0.000003839 0.000005018 78 1 0.000001838 -0.000005584 0.000005425 79 1 0.000001933 -0.000004872 0.000004312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052695 RMS 0.000008740 Leave Link 716 at Sat May 16 05:38:07 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037908 RMS 0.000003049 Search for a local minimum. Step number 29 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30488D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -8.53D-07 DEPred=-5.03D-08 R= 1.70D+01 Trust test= 1.70D+01 RLast= 8.91D-03 DXMaxT set to 2.65D-01 ITU= 0 0 0 -1 0 -1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00053 0.00260 0.00397 0.00442 Eigenvalues --- 0.00538 0.00657 0.00689 0.00715 0.00810 Eigenvalues --- 0.00960 0.01014 0.01102 0.01237 0.01355 Eigenvalues --- 0.01467 0.01495 0.01523 0.01542 0.01558 Eigenvalues --- 0.01593 0.01609 0.01806 0.01849 0.01977 Eigenvalues --- 0.02074 0.02098 0.02127 0.02131 0.02146 Eigenvalues --- 0.02163 0.02172 0.02175 0.02180 0.02220 Eigenvalues --- 0.02284 0.02310 0.02334 0.02504 0.02645 Eigenvalues --- 0.02985 0.03299 0.03431 0.03768 0.03987 Eigenvalues --- 0.04042 0.04213 0.04339 0.04479 0.04569 Eigenvalues --- 0.04626 0.04854 0.04969 0.04998 0.05056 Eigenvalues --- 0.05197 0.05249 0.05424 0.05479 0.05549 Eigenvalues --- 0.05565 0.05619 0.05700 0.05767 0.05856 Eigenvalues --- 0.05948 0.05987 0.06114 0.06277 0.06521 Eigenvalues --- 0.06765 0.07063 0.07079 0.07086 0.07100 Eigenvalues --- 0.07102 0.07120 0.07125 0.07134 0.07189 Eigenvalues --- 0.07245 0.07249 0.07295 0.07439 0.07529 Eigenvalues --- 0.07641 0.07816 0.07972 0.08136 0.08518 Eigenvalues --- 0.08823 0.09214 0.09457 0.09625 0.09998 Eigenvalues --- 0.10325 0.10359 0.10724 0.10758 0.11062 Eigenvalues --- 0.11554 0.12067 0.12827 0.14009 0.14870 Eigenvalues --- 0.15755 0.15963 0.15992 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16003 0.16003 Eigenvalues --- 0.16008 0.16012 0.16017 0.16030 0.16058 Eigenvalues --- 0.16074 0.16146 0.16337 0.16744 0.16861 Eigenvalues --- 0.18028 0.19519 0.19926 0.20109 0.22226 Eigenvalues --- 0.22516 0.23474 0.23479 0.23519 0.23592 Eigenvalues --- 0.24231 0.24543 0.24797 0.24997 0.25001 Eigenvalues --- 0.25013 0.25083 0.25100 0.25268 0.25751 Eigenvalues --- 0.25969 0.26141 0.26841 0.27386 0.27542 Eigenvalues --- 0.27830 0.28495 0.29028 0.29302 0.29666 Eigenvalues --- 0.29878 0.30561 0.30952 0.31143 0.31284 Eigenvalues --- 0.31399 0.31425 0.31460 0.31948 0.31986 Eigenvalues --- 0.32388 0.32871 0.33391 0.33682 0.33925 Eigenvalues --- 0.33965 0.33980 0.33989 0.34032 0.34046 Eigenvalues --- 0.34063 0.34074 0.34110 0.34113 0.34143 Eigenvalues --- 0.34153 0.34181 0.34244 0.34260 0.34289 Eigenvalues --- 0.34309 0.34314 0.34319 0.34342 0.34374 Eigenvalues --- 0.34421 0.34486 0.34539 0.34573 0.34625 Eigenvalues --- 0.34766 0.34856 0.34869 0.34889 0.34904 Eigenvalues --- 0.34917 0.35000 0.35295 0.37235 0.37238 Eigenvalues --- 0.37253 0.37397 0.38943 0.39439 0.40338 Eigenvalues --- 0.41571 0.41673 0.42053 0.42589 0.44004 Eigenvalues --- 0.44203 0.45167 0.45445 0.46530 0.46587 Eigenvalues --- 0.46857 0.47154 0.54389 0.55863 0.58878 Eigenvalues --- 0.85898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.22598152D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.75104 -0.84742 -0.13995 0.29562 -0.05929 Iteration 1 RMS(Cart)= 0.00060308 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58742 0.00000 -0.00003 0.00001 -0.00001 2.58740 R2 3.44101 0.00004 0.00008 0.00007 0.00015 3.44116 R3 2.81762 0.00000 0.00000 0.00001 0.00001 2.81763 R4 2.83601 0.00001 0.00005 0.00003 0.00008 2.83609 R5 2.83895 -0.00001 0.00000 -0.00004 -0.00003 2.83892 R6 4.07928 -0.00001 -0.00045 -0.00001 -0.00047 4.07881 R7 2.80217 0.00000 0.00000 -0.00002 -0.00002 2.80215 R8 2.81027 0.00001 0.00004 0.00000 0.00004 2.81031 R9 2.82028 0.00000 -0.00001 0.00000 -0.00001 2.82026 R10 4.29188 0.00000 -0.00025 0.00002 -0.00022 4.29166 R11 2.50143 0.00000 -0.00002 0.00000 -0.00002 2.50140 R12 3.44392 0.00000 0.00016 -0.00002 0.00014 3.44406 R13 2.52427 0.00002 0.00002 0.00002 0.00004 2.52432 R14 3.44002 0.00000 0.00008 0.00000 0.00009 3.44011 R15 2.67283 0.00000 0.00000 0.00000 0.00000 2.67283 R16 2.66320 0.00000 0.00001 0.00000 0.00002 2.66322 R17 2.62509 0.00001 0.00000 0.00001 0.00001 2.62510 R18 2.84235 0.00000 0.00000 0.00000 0.00000 2.84235 R19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64424 -0.00001 0.00000 -0.00001 -0.00001 2.64423 R21 2.62777 0.00000 0.00000 0.00001 0.00001 2.62778 R22 2.85222 0.00000 0.00000 0.00000 0.00000 2.85223 R23 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R24 2.64112 0.00000 0.00000 -0.00001 -0.00001 2.64111 R25 2.84941 0.00000 0.00000 -0.00002 -0.00002 2.84939 R26 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R29 2.89489 0.00000 0.00003 -0.00002 0.00001 2.89490 R30 2.89780 -0.00001 -0.00002 0.00000 -0.00002 2.89778 R31 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R32 2.08409 0.00000 0.00000 0.00000 0.00000 2.08409 R33 2.89526 0.00000 0.00001 -0.00001 0.00000 2.89525 R34 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R35 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R36 2.06922 0.00000 0.00000 0.00000 0.00000 2.06923 R37 2.06664 0.00000 -0.00001 0.00001 0.00000 2.06664 R38 2.07641 0.00000 -0.00001 0.00000 -0.00001 2.07640 R39 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R40 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05390 R41 2.91492 0.00000 0.00002 0.00000 0.00002 2.91494 R42 4.05611 0.00000 -0.00044 -0.00015 -0.00060 4.05551 R43 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R44 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R45 2.90439 0.00000 -0.00002 0.00002 0.00000 2.90439 R46 2.06728 0.00000 0.00001 -0.00001 0.00000 2.06728 R47 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R48 2.05724 0.00001 0.00000 0.00002 0.00001 2.05725 R49 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R50 2.90847 0.00000 -0.00001 0.00002 0.00002 2.90849 R51 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R52 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R53 2.91172 -0.00001 -0.00002 -0.00001 -0.00003 2.91169 R54 2.07278 0.00000 0.00000 0.00000 0.00000 2.07277 R55 2.06000 0.00000 -0.00001 0.00000 0.00000 2.05999 R56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R57 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R58 2.82920 0.00000 0.00000 0.00000 0.00000 2.82920 R59 2.63248 0.00000 0.00000 -0.00001 -0.00001 2.63247 R60 2.64624 0.00000 0.00000 0.00000 0.00000 2.64624 R61 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R62 2.63315 0.00000 0.00001 0.00000 0.00001 2.63316 R63 2.64716 0.00000 0.00000 0.00000 -0.00001 2.64716 R64 2.85320 0.00000 0.00000 0.00000 0.00000 2.85321 R65 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R66 2.63110 0.00000 0.00000 0.00001 0.00001 2.63111 R67 2.65696 -0.00001 -0.00001 -0.00002 -0.00002 2.65693 R68 2.84157 0.00000 0.00000 0.00000 0.00000 2.84157 R69 2.07250 0.00000 0.00001 0.00000 0.00001 2.07252 R70 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R71 2.07209 0.00000 -0.00001 0.00000 -0.00001 2.07208 R72 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R73 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R74 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R75 2.90200 0.00000 -0.00002 0.00001 -0.00001 2.90199 R76 2.08891 0.00000 0.00001 0.00001 0.00001 2.08893 R77 2.86969 -0.00001 0.00002 -0.00003 -0.00001 2.86968 R78 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R79 2.06658 0.00000 0.00000 0.00000 0.00000 2.06658 R80 2.06922 0.00000 0.00000 0.00001 0.00000 2.06923 R81 4.03460 0.00000 -0.00026 0.00003 -0.00023 4.03437 R82 2.31775 0.00001 0.00000 0.00001 0.00001 2.31776 R83 2.47278 0.00000 -0.00001 0.00000 0.00000 2.47278 R84 2.71571 0.00000 0.00001 -0.00001 0.00000 2.71571 R85 2.06403 0.00000 0.00000 0.00000 -0.00001 2.06402 R86 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 R87 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 A1 2.10268 -0.00001 -0.00004 -0.00002 -0.00006 2.10261 A2 1.89400 0.00000 -0.00001 0.00001 0.00000 1.89400 A3 1.85318 0.00000 -0.00001 -0.00002 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0.00001 0.00000 1.85650 A42 1.86844 0.00000 0.00000 0.00004 0.00004 1.86848 A43 1.99127 0.00000 0.00004 -0.00003 0.00001 1.99127 A44 1.87429 0.00000 0.00000 -0.00002 -0.00002 1.87427 A45 1.92121 0.00000 0.00001 0.00002 0.00003 1.92124 A46 1.91419 0.00000 -0.00003 -0.00002 -0.00005 1.91414 A47 1.89783 0.00000 0.00002 -0.00001 0.00001 1.89784 A48 1.83470 0.00000 -0.00002 0.00001 -0.00001 1.83469 A49 1.86240 0.00000 0.00002 0.00000 0.00002 1.86242 A50 2.06431 0.00000 0.00000 0.00001 0.00001 2.06432 A51 1.88589 0.00000 0.00002 0.00001 0.00003 1.88592 A52 1.94527 0.00000 0.00000 -0.00001 -0.00001 1.94526 A53 1.94461 0.00000 -0.00001 0.00000 -0.00001 1.94459 A54 1.94241 0.00000 0.00001 0.00001 0.00002 1.94243 A55 1.87051 0.00000 0.00000 0.00000 -0.00001 1.87050 A56 1.87443 0.00000 0.00000 0.00000 0.00000 1.87443 A57 1.88310 0.00000 0.00001 0.00000 0.00001 1.88312 A58 1.98859 0.00000 0.00000 -0.00002 -0.00002 1.98857 A59 1.85399 0.00000 -0.00003 0.00000 -0.00003 1.85396 A60 1.90041 0.00000 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0.00000 0.00025 -0.00035 -0.00010 0.35090 D194 2.40212 0.00000 -0.00003 -0.00008 -0.00011 2.40201 D195 -1.80248 0.00000 -0.00003 -0.00007 -0.00010 -1.80258 D196 0.28141 0.00000 -0.00002 -0.00009 -0.00011 0.28131 D197 0.31759 0.00000 -0.00002 -0.00009 -0.00010 0.31749 D198 2.39618 0.00000 -0.00002 -0.00007 -0.00009 2.39609 D199 -1.80311 0.00000 -0.00001 -0.00009 -0.00010 -1.80321 D200 -1.78097 0.00000 0.00001 -0.00009 -0.00008 -1.78105 D201 0.29761 0.00000 0.00000 -0.00008 -0.00007 0.29754 D202 2.38151 0.00000 0.00001 -0.00009 -0.00008 2.38143 D203 0.07561 0.00000 0.00006 0.00009 0.00015 0.07576 D204 -1.98813 0.00000 0.00009 0.00008 0.00017 -1.98796 D205 2.17777 0.00000 0.00003 0.00007 0.00010 2.17787 D206 -2.03916 0.00000 0.00009 0.00009 0.00017 -2.03898 D207 2.18028 0.00000 0.00012 0.00008 0.00020 2.18048 D208 0.06300 0.00000 0.00006 0.00007 0.00013 0.06313 D209 2.17245 0.00000 0.00007 0.00009 0.00016 2.17262 D210 0.10871 0.00000 0.00011 0.00008 0.00019 0.10889 D211 -2.00857 0.00000 0.00004 0.00007 0.00011 -2.00846 D212 2.08831 0.00000 -0.00014 -0.00008 -0.00022 2.08809 D213 -1.10485 0.00000 0.00003 0.00000 0.00003 -1.10482 D214 -0.06474 0.00000 -0.00013 -0.00008 -0.00020 -0.06494 D215 3.02529 0.00000 0.00005 0.00000 0.00005 3.02534 D216 -2.11837 0.00000 -0.00012 -0.00011 -0.00023 -2.11861 D217 0.97165 0.00000 0.00005 -0.00004 0.00002 0.97167 D218 -0.05473 0.00000 0.00014 0.00007 0.00021 -0.05453 D219 3.07952 0.00000 0.00016 0.00010 0.00026 3.07978 D220 3.14072 0.00000 -0.00004 -0.00001 -0.00005 3.14067 D221 -0.00821 0.00000 -0.00002 0.00002 0.00000 -0.00821 D222 0.07629 0.00000 -0.00012 -0.00007 -0.00019 0.07610 D223 -3.08075 0.00000 -0.00017 -0.00008 -0.00025 -3.08100 D224 -3.11519 0.00000 0.00006 0.00000 0.00006 -3.11513 D225 0.01096 0.00000 0.00000 -0.00001 -0.00001 0.01095 D226 -0.00202 0.00000 0.00003 -0.00001 0.00002 -0.00199 D227 -3.13867 0.00000 0.00012 0.00000 0.00011 -3.13856 D228 3.13220 0.00000 0.00006 0.00002 0.00007 3.13228 D229 -0.00446 0.00000 0.00014 0.00002 0.00017 -0.00429 D230 3.13819 0.00000 -0.00005 -0.00001 -0.00006 3.13812 D231 0.00982 0.00000 -0.00003 -0.00001 -0.00004 0.00978 D232 -0.00829 0.00000 -0.00013 -0.00002 -0.00015 -0.00844 D233 -3.13666 0.00000 -0.00011 -0.00002 -0.00013 -3.13678 D234 2.06264 0.00000 -0.00198 -0.00013 -0.00212 2.06053 D235 -0.03684 0.00000 -0.00199 -0.00009 -0.00208 -0.03892 D236 -2.13432 0.00000 -0.00199 -0.00011 -0.00209 -2.13641 D237 -1.07388 0.00000 -0.00190 -0.00012 -0.00202 -1.07591 D238 3.10982 0.00000 -0.00190 -0.00009 -0.00199 3.10784 D239 1.01234 0.00000 -0.00190 -0.00010 -0.00200 1.01034 D240 -0.00709 0.00000 0.00001 0.00002 0.00003 -0.00706 D241 3.10356 0.00000 -0.00004 -0.00003 -0.00007 3.10349 D242 -3.13550 0.00000 0.00003 0.00003 0.00006 -3.13544 D243 -0.02485 0.00000 -0.00002 -0.00002 -0.00004 -0.02489 D244 3.12232 0.00000 -0.00005 -0.00002 -0.00007 3.12225 D245 -0.00341 0.00000 0.00001 -0.00002 -0.00001 -0.00342 D246 0.01062 0.00000 -0.00001 0.00003 0.00002 0.01064 D247 -3.11511 0.00000 0.00005 0.00003 0.00009 -3.11503 D248 -2.07551 0.00000 0.00017 0.00012 0.00029 -2.07522 D249 2.14464 0.00000 0.00017 0.00012 0.00029 2.14493 D250 0.03053 0.00000 0.00016 0.00012 0.00028 0.03081 D251 1.03486 0.00000 0.00012 0.00007 0.00019 1.03505 D252 -1.02817 0.00000 0.00012 0.00007 0.00019 -1.02797 D253 3.14091 0.00000 0.00011 0.00007 0.00018 3.14109 D254 -1.04679 0.00000 -0.00007 0.00004 -0.00003 -1.04683 D255 1.01360 0.00000 -0.00005 0.00002 -0.00003 1.01357 D256 -3.13914 0.00000 -0.00006 0.00003 -0.00003 -3.13917 D257 1.12363 0.00000 -0.00007 0.00003 -0.00004 1.12359 D258 -3.09916 0.00000 -0.00005 0.00002 -0.00003 -3.09919 D259 -0.96871 0.00000 -0.00006 0.00002 -0.00004 -0.96875 D260 -3.13562 0.00000 -0.00008 -0.00001 -0.00009 -3.13571 D261 -1.07523 0.00000 -0.00006 -0.00003 -0.00009 -1.07531 D262 1.05522 0.00000 -0.00007 -0.00002 -0.00009 1.05513 D263 -0.10936 0.00000 0.00023 0.00007 0.00030 -0.10905 D264 3.02326 0.00000 0.00027 0.00016 0.00043 3.02369 D265 2.04590 0.00000 0.00024 0.00010 0.00034 2.04624 D266 -1.10467 0.00000 0.00028 0.00019 0.00047 -1.10420 D267 -2.18819 0.00000 0.00025 0.00007 0.00032 -2.18788 D268 0.94442 0.00000 0.00030 0.00015 0.00045 0.94486 D269 2.99211 0.00000 0.00013 0.00034 0.00047 2.99258 D270 0.27075 0.00000 0.00017 0.00000 0.00017 0.27092 D271 -0.27676 0.00000 0.00010 0.00030 0.00040 -0.27636 D272 -2.99813 0.00000 0.00013 -0.00003 0.00010 -2.99803 D273 -1.66608 0.00000 0.00001 0.00030 0.00031 -1.66577 D274 1.89574 0.00000 0.00004 -0.00003 0.00001 1.89575 D275 1.23318 0.00000 0.00023 0.00033 0.00056 1.23374 D276 -1.48819 0.00000 0.00026 0.00000 0.00026 -1.48792 D277 -2.36481 -0.00001 -0.00034 -0.00060 -0.00094 -2.36575 D278 -0.14641 0.00000 -0.00026 -0.00005 -0.00031 -0.14672 D279 0.78617 -0.00001 -0.00039 -0.00069 -0.00107 0.78510 D280 3.00457 -0.00001 -0.00031 -0.00014 -0.00045 3.00413 D281 3.12395 0.00000 -0.00013 -0.00010 -0.00023 3.12372 D282 -0.02694 0.00000 -0.00008 -0.00001 -0.00010 -0.02704 D283 1.04815 0.00000 -0.00022 -0.00001 -0.00023 1.04792 D284 3.13172 0.00000 -0.00020 0.00000 -0.00020 3.13153 D285 -1.06776 0.00000 -0.00022 0.00000 -0.00023 -1.06799 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004528 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-4.126264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 05:38:07 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.42D-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 8 0 -1.327467 -0.122061 1.584890 2 7 0 1.093995 0.960748 -1.332873 3 7 0 -1.704670 1.274997 -1.014451 4 8 0 1.360613 -0.511071 0.956777 5 8 0 -0.654309 -1.359090 -0.754236 6 6 0 2.435664 -1.048608 0.402285 7 6 0 3.349002 -1.740193 1.231773 8 6 0 4.499932 -2.287030 0.678556 9 1 0 5.190125 -2.819640 1.331878 10 6 0 4.803637 -2.174527 -0.682712 11 6 0 3.902924 -1.480648 -1.483280 12 1 0 4.115566 -1.361698 -2.545442 13 6 0 2.724918 -0.929218 -0.971850 14 6 0 3.038523 -1.866761 2.698034 15 1 0 2.945127 -0.881317 3.170564 16 1 0 3.820194 -2.427339 3.220445 17 6 0 0.299697 1.625688 -2.405303 18 6 0 -0.978780 2.261501 -1.850328 19 1 0 2.081290 -2.378163 2.853577 20 6 0 6.053459 -2.796322 -1.256646 21 1 0 5.923419 -3.872089 -1.429921 22 1 0 6.906358 -2.678591 -0.579023 23 1 0 6.320213 -2.340135 -2.215673 24 6 0 1.777248 -0.239422 -1.920358 25 1 0 0.981739 -0.925038 -2.225477 26 1 0 2.330063 0.070048 -2.818101 27 6 0 2.129527 1.958909 -0.899017 28 1 0 3.068439 1.427825 -0.737180 29 1 0 1.833890 2.386724 0.055383 30 6 0 2.243170 3.034848 -1.998477 31 1 0 3.259815 3.098217 -2.394133 32 1 0 1.993521 4.019619 -1.593744 33 6 0 1.245768 2.618610 -3.091229 34 1 0 1.763427 2.123067 -3.917793 35 1 0 0.702880 3.467592 -3.516576 36 1 0 -0.002124 0.847227 -3.109951 37 1 0 -1.607065 2.520321 -2.718977 38 6 0 -0.846318 3.509430 -0.971429 39 1 0 0.048182 3.464103 -0.352579 40 1 0 -0.784706 4.412028 -1.584915 41 6 0 -2.099829 3.485093 -0.078703 42 1 0 -1.855394 3.748187 0.953833 43 1 0 -2.844554 4.206904 -0.424400 44 6 0 -2.662147 2.054549 -0.185498 45 1 0 -3.638031 2.068106 -0.686075 46 1 0 -2.789549 1.550004 0.772378 47 6 0 -2.438162 0.321075 -1.897254 48 1 0 -3.267721 0.858987 -2.378244 49 1 0 -1.743959 0.014466 -2.684446 50 6 0 -2.922665 -0.915461 -1.206103 51 6 0 -4.265923 -1.275202 -1.123566 52 1 0 -5.023388 -0.609214 -1.535708 53 6 0 -4.647019 -2.476695 -0.529620 54 6 0 -3.637852 -3.306128 -0.023748 55 1 0 -3.919780 -4.247663 0.446691 56 6 0 -2.287557 -2.971718 -0.082397 57 6 0 -1.928955 -1.752377 -0.683576 58 6 0 -6.097039 -2.886468 -0.433800 59 1 0 -6.289680 -3.815661 -0.983621 60 1 0 -6.756791 -2.114868 -0.843543 61 1 0 -6.394903 -3.060782 0.606967 62 6 0 -1.212861 -3.844055 0.505099 63 1 0 -0.668575 -3.304805 1.289269 64 1 0 -0.472608 -4.127939 -0.251398 65 1 0 -1.635282 -4.756671 0.937426 66 6 0 -1.147617 0.554099 2.761816 67 6 0 -0.474677 -0.293126 3.851602 68 1 0 -1.110096 -1.160962 4.047615 69 1 0 0.495173 -0.645903 3.489836 70 1 0 -0.344539 0.268813 4.782348 71 13 0 -0.172695 0.116296 0.197208 72 1 0 -2.105271 0.939367 3.157292 73 6 0 -0.298472 1.772513 2.444851 74 8 0 0.167516 1.901408 1.317659 75 8 0 -0.102181 2.652899 3.392827 76 6 0 0.723084 3.786109 3.076582 77 1 0 0.283305 4.349757 2.250827 78 1 0 0.746791 4.386508 3.983619 79 1 0 1.726801 3.451077 2.806973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1243985 0.0922978 0.0797847 Leave Link 202 at Sat May 16 05:38:08 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.8720270052 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922262100 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.7798007952 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4531 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 = 344 GePol: Fraction of low-weight points (<1% of avg) = 7.59% GePol: Cavity surface area = 580.639 Ang**2 GePol: Cavity volume = 722.435 Ang**3 Leave Link 301 at Sat May 16 05:38:08 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 689 689 689 NAtAll= 79 79. Leave Link 302 at Sat May 16 05:38:10 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 05:38:10 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 05:38:12 2015, MaxMem= 5426380800 cpu: 24.8 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84662041968 DIIS: error= 6.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84662041968 IErMin= 1 ErrMin= 6.59D-05 ErrMax= 6.59D-05 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=2.44D-04 OVMax= 2.30D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.82D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662386977 Delta-E= -0.000003450088 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84662386977 IErMin= 2 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 8.93D-08 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D+00 0.119D+01 Coeff: -0.187D+00 0.119D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=9.03D-05 DE=-3.45D-06 OVMax= 7.42D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 7.03D-07 CP: 1.00D+00 1.16D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662408102 Delta-E= -0.000000211251 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662408102 IErMin= 3 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 8.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D-01 0.469D+00 0.620D+00 Coeff: -0.894D-01 0.469D+00 0.620D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=2.22D-05 DE=-2.11D-07 OVMax= 2.73D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.18D+00 9.26D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662409795 Delta-E= -0.000000016935 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662409795 IErMin= 4 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.819D-02-0.947D-01 0.255D+00 0.832D+00 Coeff: 0.819D-02-0.947D-01 0.255D+00 0.832D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=2.26D-05 DE=-1.69D-08 OVMax= 9.44D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 6.14D-08 CP: 1.00D+00 1.18D+00 1.06D+00 9.86D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662410184 Delta-E= -0.000000003885 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662410184 IErMin= 5 ErrMin= 4.66D-07 ErrMax= 4.66D-07 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 3.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-02-0.557D-01 0.555D-01 0.271D+00 0.722D+00 Coeff: 0.707D-02-0.557D-01 0.555D-01 0.271D+00 0.722D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=3.82D-06 DE=-3.89D-09 OVMax= 3.19D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.18D+00 1.09D+00 1.01D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662410194 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662410194 IErMin= 6 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 5.15D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.112D-01-0.170D-01-0.119D-01 0.354D+00 0.684D+00 Coeff: 0.205D-02-0.112D-01-0.170D-01-0.119D-01 0.354D+00 0.684D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.47D-06 DE=-9.91D-11 OVMax= 1.73D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.82D-09 CP: 1.00D+00 1.18D+00 1.10D+00 1.02D+00 1.08D+00 CP: 1.14D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662410205 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 8.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1895.84662410205 IErMin= 7 ErrMin= 8.18D-08 ErrMax= 8.18D-08 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 5.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03 0.563D-02-0.148D-01-0.488D-01-0.386D-02 0.237D+00 Coeff-Com: 0.825D+00 Coeff: -0.486D-03 0.563D-02-0.148D-01-0.488D-01-0.386D-02 0.237D+00 Coeff: 0.825D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=3.86D-07 DE=-1.16D-10 OVMax= 9.82D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662410 A.U. after 7 cycles Convg = 0.9220D-08 -V/T = 2.0049 KE= 1.886556057001D+03 PE=-1.477230602133D+04 EE= 5.821123539428D+03 Leave Link 502 at Sat May 16 05:45:25 2015, MaxMem= 5426380800 cpu: 5146.0 (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 = 228 Leave Link 701 at Sat May 16 05:45:56 2015, MaxMem= 5426380800 cpu: 368.5 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 05:45:56 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 Sat May 16 05:52:10 2015, MaxMem= 5426380800 cpu: 4488.3 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.41123192D-01 4.41744708D+00-7.50792380D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000036148 0.000001242 0.000004175 2 7 0.000002386 0.000028722 0.000006802 3 7 0.000000471 0.000001410 0.000006361 4 8 -0.000006816 0.000011261 -0.000002086 5 8 0.000001652 0.000009676 0.000004788 6 6 0.000007905 -0.000005779 0.000002568 7 6 -0.000006579 0.000002502 -0.000001777 8 6 0.000001750 -0.000003732 -0.000007460 9 1 -0.000001623 -0.000002523 -0.000002643 10 6 -0.000000004 -0.000002642 0.000002765 11 6 -0.000002916 0.000003577 -0.000001525 12 1 0.000000354 0.000001566 -0.000000649 13 6 0.000000803 0.000002136 -0.000003996 14 6 0.000000086 -0.000003855 -0.000002165 15 1 -0.000001824 -0.000004470 -0.000001958 16 1 -0.000001114 -0.000004194 -0.000002985 17 6 0.000004089 0.000001102 0.000001488 18 6 0.000001893 0.000004400 0.000005490 19 1 -0.000001222 -0.000004691 -0.000002518 20 6 -0.000000409 0.000000118 -0.000003873 21 1 -0.000001054 0.000000461 -0.000003412 22 1 -0.000000822 -0.000001019 -0.000002389 23 1 -0.000000638 0.000000991 -0.000001620 24 6 0.000000515 -0.000006000 0.000000443 25 1 -0.000001197 0.000003776 -0.000001142 26 1 -0.000000307 0.000002246 0.000000518 27 6 0.000000327 -0.000008780 -0.000008328 28 1 0.000001133 0.000000045 0.000001332 29 1 0.000004722 0.000010981 0.000002491 30 6 -0.000000748 0.000000558 0.000002235 31 1 0.000001372 0.000002146 0.000004844 32 1 0.000002508 0.000001247 0.000005742 33 6 0.000001508 0.000000034 0.000006712 34 1 0.000001237 0.000003696 0.000002150 35 1 0.000001653 0.000003200 0.000003542 36 1 0.000001146 0.000003713 0.000001383 37 1 0.000000639 0.000002658 0.000002205 38 6 -0.000000507 -0.000001743 -0.000000889 39 1 -0.000001758 0.000001601 0.000009064 40 1 0.000002108 0.000001123 0.000006091 41 6 -0.000000515 0.000000795 0.000007795 42 1 0.000001658 -0.000000563 0.000002834 43 1 0.000001756 0.000000531 0.000004467 44 6 -0.000003356 0.000000596 -0.000001712 45 1 0.000001764 0.000002209 0.000001723 46 1 0.000002383 -0.000000753 0.000002164 47 6 0.000000715 -0.000000519 -0.000002656 48 1 0.000001409 0.000004098 0.000000344 49 1 -0.000000516 0.000002199 0.000001669 50 6 -0.000000541 0.000005301 -0.000006744 51 6 0.000001236 0.000004565 -0.000000651 52 1 -0.000000397 0.000002555 -0.000001131 53 6 0.000002468 0.000000077 -0.000001041 54 6 -0.000004388 0.000002652 -0.000003759 55 1 -0.000001749 0.000001580 -0.000005250 56 6 0.000006172 0.000004447 -0.000003072 57 6 -0.000016594 -0.000005253 -0.000003264 58 6 -0.000002365 0.000003482 -0.000002844 59 1 -0.000000932 0.000003906 -0.000005660 60 1 -0.000000195 0.000003649 -0.000002743 61 1 -0.000000753 0.000000789 -0.000005453 62 6 -0.000001167 -0.000001293 -0.000005484 63 1 -0.000002251 -0.000000303 -0.000003604 64 1 -0.000001391 0.000001821 -0.000004506 65 1 -0.000001804 0.000000405 -0.000006400 66 6 0.000011696 0.000003238 0.000000398 67 6 -0.000001339 -0.000006535 0.000000984 68 1 -0.000001577 -0.000003448 -0.000003096 69 1 -0.000000472 -0.000003800 -0.000001291 70 1 -0.000000227 -0.000006130 -0.000001003 71 13 0.000037992 -0.000034905 -0.000008799 72 1 -0.000001893 -0.000002071 0.000000719 73 6 -0.000014894 -0.000008350 0.000009461 74 8 0.000008235 -0.000007117 -0.000000790 75 8 0.000006442 -0.000002540 -0.000001662 76 6 -0.000003567 -0.000007949 0.000005265 77 1 0.000001478 -0.000003350 0.000004429 78 1 0.000001278 -0.000006274 0.000005090 79 1 0.000001629 -0.000004504 0.000003498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037992 RMS 0.000006005 Leave Link 716 at Sat May 16 05:52:10 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022439 RMS 0.000002057 Search for a local minimum. Step number 30 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20569D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -7.92D-07 DEPred=-4.13D-08 R= 1.92D+01 Trust test= 1.92D+01 RLast= 6.47D-03 DXMaxT set to 2.65D-01 ITU= 0 0 0 0 -1 0 -1 1 1 -1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00053 0.00251 0.00393 0.00417 Eigenvalues --- 0.00519 0.00656 0.00692 0.00705 0.00797 Eigenvalues --- 0.00955 0.01012 0.01105 0.01239 0.01338 Eigenvalues --- 0.01467 0.01496 0.01521 0.01539 0.01563 Eigenvalues --- 0.01586 0.01610 0.01785 0.01814 0.01985 Eigenvalues --- 0.02063 0.02090 0.02121 0.02131 0.02147 Eigenvalues --- 0.02157 0.02169 0.02174 0.02177 0.02182 Eigenvalues --- 0.02256 0.02288 0.02345 0.02468 0.02653 Eigenvalues --- 0.02985 0.03262 0.03388 0.03783 0.03990 Eigenvalues --- 0.04003 0.04218 0.04347 0.04423 0.04496 Eigenvalues --- 0.04647 0.04845 0.04977 0.05002 0.05061 Eigenvalues --- 0.05202 0.05240 0.05427 0.05452 0.05551 Eigenvalues --- 0.05566 0.05625 0.05702 0.05775 0.05852 Eigenvalues --- 0.05949 0.05987 0.06134 0.06258 0.06569 Eigenvalues --- 0.06651 0.07070 0.07078 0.07088 0.07099 Eigenvalues --- 0.07101 0.07120 0.07125 0.07141 0.07195 Eigenvalues --- 0.07245 0.07252 0.07296 0.07372 0.07467 Eigenvalues --- 0.07617 0.07843 0.08007 0.08353 0.08569 Eigenvalues --- 0.08901 0.09355 0.09466 0.09704 0.10064 Eigenvalues --- 0.10328 0.10346 0.10728 0.10755 0.11116 Eigenvalues --- 0.11583 0.12126 0.12841 0.14015 0.14863 Eigenvalues --- 0.15599 0.15965 0.15979 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16004 Eigenvalues --- 0.16008 0.16011 0.16017 0.16019 0.16037 Eigenvalues --- 0.16068 0.16141 0.16341 0.16747 0.16850 Eigenvalues --- 0.17985 0.19524 0.19912 0.20112 0.22151 Eigenvalues --- 0.22575 0.23473 0.23479 0.23516 0.23584 Eigenvalues --- 0.24163 0.24274 0.24865 0.24994 0.25001 Eigenvalues --- 0.25014 0.25076 0.25138 0.25293 0.25691 Eigenvalues --- 0.25892 0.26032 0.26565 0.27149 0.27477 Eigenvalues --- 0.27653 0.28194 0.28784 0.29200 0.29636 Eigenvalues --- 0.29876 0.30610 0.30759 0.31236 0.31256 Eigenvalues --- 0.31401 0.31427 0.31443 0.31948 0.31987 Eigenvalues --- 0.32467 0.32813 0.33376 0.33683 0.33929 Eigenvalues --- 0.33960 0.33978 0.33983 0.34032 0.34046 Eigenvalues --- 0.34064 0.34079 0.34110 0.34113 0.34138 Eigenvalues --- 0.34150 0.34166 0.34181 0.34250 0.34289 Eigenvalues --- 0.34309 0.34313 0.34318 0.34338 0.34357 Eigenvalues --- 0.34420 0.34484 0.34538 0.34579 0.34629 Eigenvalues --- 0.34766 0.34862 0.34874 0.34889 0.34904 Eigenvalues --- 0.34916 0.34950 0.35165 0.37233 0.37238 Eigenvalues --- 0.37251 0.37421 0.38921 0.39370 0.40374 Eigenvalues --- 0.41546 0.41673 0.42044 0.42586 0.43966 Eigenvalues --- 0.44210 0.45092 0.45385 0.46504 0.46568 Eigenvalues --- 0.46854 0.47084 0.53795 0.55746 0.58942 Eigenvalues --- 0.85753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.73735686D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51379 -0.52631 -0.25206 0.32840 -0.06382 Iteration 1 RMS(Cart)= 0.00032569 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58740 0.00000 0.00000 0.00000 0.00000 2.58740 R2 3.44116 0.00002 0.00013 0.00002 0.00015 3.44130 R3 2.81763 0.00000 0.00000 0.00000 0.00000 2.81763 R4 2.83609 0.00000 0.00006 -0.00001 0.00005 2.83614 R5 2.83892 0.00000 -0.00003 0.00001 -0.00002 2.83890 R6 4.07881 0.00001 -0.00014 0.00004 -0.00010 4.07871 R7 2.80215 0.00000 -0.00001 0.00000 0.00000 2.80215 R8 2.81031 0.00000 0.00003 -0.00001 0.00001 2.81033 R9 2.82026 0.00001 -0.00001 0.00002 0.00001 2.82028 R10 4.29166 0.00000 -0.00006 0.00002 -0.00004 4.29161 R11 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R12 3.44406 -0.00001 0.00003 -0.00002 0.00001 3.44407 R13 2.52432 0.00001 0.00004 0.00000 0.00003 2.52435 R14 3.44011 0.00000 0.00000 0.00001 0.00001 3.44012 R15 2.67283 0.00000 -0.00001 0.00000 -0.00001 2.67282 R16 2.66322 0.00000 0.00001 0.00000 0.00001 2.66323 R17 2.62510 0.00000 0.00001 0.00000 0.00001 2.62511 R18 2.84235 0.00000 0.00000 0.00000 0.00000 2.84235 R19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64423 0.00000 -0.00001 0.00000 -0.00001 2.64422 R21 2.62778 0.00000 0.00001 0.00000 0.00001 2.62779 R22 2.85223 0.00000 0.00000 0.00000 0.00000 2.85223 R23 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R24 2.64111 0.00000 -0.00001 0.00000 -0.00001 2.64111 R25 2.84939 0.00000 -0.00001 0.00001 0.00000 2.84939 R26 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07183 0.00000 0.00000 0.00000 0.00000 2.07184 R29 2.89490 0.00000 0.00001 0.00000 0.00001 2.89491 R30 2.89778 0.00000 -0.00002 0.00000 -0.00002 2.89776 R31 2.06459 0.00000 0.00000 0.00000 0.00000 2.06458 R32 2.08409 0.00000 0.00000 0.00000 0.00000 2.08409 R33 2.89525 0.00000 -0.00002 0.00001 0.00000 2.89525 R34 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R35 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R36 2.06923 0.00000 0.00000 0.00000 0.00000 2.06922 R37 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 R38 2.07640 0.00000 -0.00001 0.00000 -0.00001 2.07639 R39 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R40 2.05390 0.00000 0.00001 0.00000 0.00001 2.05392 R41 2.91494 0.00000 0.00002 -0.00001 0.00001 2.91495 R42 4.05551 0.00001 -0.00001 -0.00003 -0.00004 4.05547 R43 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R44 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R45 2.90439 0.00000 -0.00002 -0.00001 -0.00002 2.90437 R46 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R47 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R48 2.05725 0.00000 0.00001 -0.00001 0.00000 2.05726 R49 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R50 2.90849 0.00000 0.00002 -0.00001 0.00000 2.90849 R51 2.06586 0.00000 0.00000 0.00000 0.00000 2.06585 R52 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R53 2.91169 0.00000 -0.00001 0.00001 0.00000 2.91168 R54 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 R55 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R57 2.06629 0.00000 0.00000 0.00000 -0.00001 2.06628 R58 2.82920 0.00000 0.00000 -0.00001 -0.00001 2.82919 R59 2.63247 0.00000 -0.00001 0.00000 -0.00001 2.63246 R60 2.64624 0.00000 0.00000 0.00000 0.00000 2.64624 R61 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R62 2.63316 0.00000 0.00001 0.00000 0.00001 2.63317 R63 2.64716 0.00000 -0.00001 0.00000 -0.00001 2.64715 R64 2.85321 0.00000 0.00000 0.00000 0.00000 2.85321 R65 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 R66 2.63111 0.00000 0.00001 0.00000 0.00001 2.63112 R67 2.65693 0.00000 -0.00002 0.00000 -0.00002 2.65692 R68 2.84157 0.00000 0.00000 0.00000 0.00000 2.84156 R69 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 R70 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R71 2.07208 0.00000 0.00000 0.00000 0.00000 2.07207 R72 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2.08793 D213 -1.10482 0.00000 0.00001 -0.00002 -0.00001 -1.10483 D214 -0.06494 0.00000 -0.00011 -0.00003 -0.00014 -0.06508 D215 3.02534 0.00000 0.00002 -0.00002 0.00001 3.02535 D216 -2.11861 0.00000 -0.00013 -0.00003 -0.00016 -2.11877 D217 0.97167 0.00000 0.00000 -0.00001 -0.00001 0.97166 D218 -0.05453 0.00000 0.00013 0.00000 0.00013 -0.05439 D219 3.07978 0.00000 0.00014 -0.00001 0.00012 3.07991 D220 3.14067 0.00000 -0.00001 -0.00001 -0.00002 3.14065 D221 -0.00821 0.00000 0.00000 -0.00003 -0.00003 -0.00823 D222 0.07610 0.00000 -0.00012 0.00002 -0.00010 0.07600 D223 -3.08100 0.00000 -0.00015 0.00002 -0.00013 -3.08112 D224 -3.11513 0.00000 0.00001 0.00003 0.00004 -3.11509 D225 0.01095 0.00000 -0.00002 0.00003 0.00002 0.01097 D226 -0.00199 0.00000 0.00002 0.00000 0.00002 -0.00197 D227 -3.13856 0.00000 0.00003 0.00003 0.00006 -3.13850 D228 3.13228 0.00000 0.00002 -0.00001 0.00001 3.13229 D229 -0.00429 0.00000 0.00004 0.00001 0.00005 -0.00424 D230 3.13812 0.00000 -0.00002 0.00000 -0.00002 3.13810 D231 0.00978 0.00000 -0.00002 0.00001 -0.00001 0.00977 D232 -0.00844 0.00000 -0.00003 -0.00002 -0.00006 -0.00850 D233 -3.13678 0.00000 -0.00003 -0.00001 -0.00004 -3.13683 D234 2.06053 0.00000 -0.00017 -0.00038 -0.00054 2.05998 D235 -0.03892 0.00000 -0.00015 -0.00038 -0.00053 -0.03944 D236 -2.13641 0.00000 -0.00016 -0.00038 -0.00054 -2.13695 D237 -1.07591 0.00000 -0.00015 -0.00036 -0.00051 -1.07641 D238 3.10784 0.00000 -0.00013 -0.00036 -0.00049 3.10735 D239 1.01034 0.00000 -0.00014 -0.00036 -0.00050 1.00984 D240 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00707 D241 3.10349 0.00000 -0.00003 -0.00001 -0.00003 3.10346 D242 -3.13544 0.00000 0.00000 0.00001 0.00001 -3.13543 D243 -0.02489 0.00000 -0.00002 0.00000 -0.00002 -0.02491 D244 3.12225 0.00000 -0.00001 -0.00001 -0.00003 3.12222 D245 -0.00342 0.00000 0.00002 -0.00002 0.00000 -0.00342 D246 0.01064 0.00000 0.00001 -0.00001 0.00000 0.01064 D247 -3.11503 0.00000 0.00004 -0.00001 0.00003 -3.11500 D248 -2.07522 0.00000 0.00012 0.00009 0.00021 -2.07502 D249 2.14493 0.00000 0.00012 0.00009 0.00021 2.14514 D250 0.03081 0.00000 0.00011 0.00008 0.00020 0.03101 D251 1.03505 0.00000 0.00010 0.00008 0.00018 1.03523 D252 -1.02797 0.00000 0.00010 0.00008 0.00018 -1.02780 D253 3.14109 0.00000 0.00009 0.00008 0.00017 3.14126 D254 -1.04683 0.00000 0.00002 0.00000 0.00002 -1.04681 D255 1.01357 0.00000 0.00002 0.00000 0.00002 1.01359 D256 -3.13917 0.00000 0.00002 0.00000 0.00002 -3.13916 D257 1.12359 0.00000 0.00001 -0.00002 -0.00001 1.12358 D258 -3.09919 0.00000 0.00001 -0.00002 -0.00001 -3.09921 D259 -0.96875 0.00000 0.00001 -0.00002 -0.00001 -0.96876 D260 -3.13571 0.00000 -0.00001 -0.00002 -0.00003 -3.13574 D261 -1.07531 0.00000 -0.00001 -0.00002 -0.00003 -1.07534 D262 1.05513 0.00000 -0.00002 -0.00002 -0.00003 1.05510 D263 -0.10905 0.00000 0.00015 0.00006 0.00021 -0.10885 D264 3.02369 0.00000 0.00018 0.00008 0.00026 3.02395 D265 2.04624 0.00000 0.00016 0.00006 0.00022 2.04646 D266 -1.10420 0.00000 0.00020 0.00008 0.00027 -1.10393 D267 -2.18788 0.00000 0.00015 0.00007 0.00021 -2.18766 D268 0.94486 0.00000 0.00018 0.00009 0.00027 0.94513 D269 2.99258 0.00000 0.00014 0.00010 0.00024 2.99282 D270 0.27092 0.00000 0.00010 0.00006 0.00017 0.27109 D271 -0.27636 0.00000 0.00007 0.00004 0.00011 -0.27625 D272 -2.99803 0.00000 0.00003 0.00001 0.00004 -2.99799 D273 -1.66577 0.00000 0.00006 0.00004 0.00010 -1.66568 D274 1.89575 0.00000 0.00002 0.00001 0.00002 1.89577 D275 1.23374 0.00000 0.00013 0.00005 0.00018 1.23392 D276 -1.48792 0.00000 0.00009 0.00002 0.00011 -1.48782 D277 -2.36575 -0.00001 -0.00026 -0.00017 -0.00043 -2.36618 D278 -0.14672 0.00000 -0.00017 -0.00008 -0.00025 -0.14697 D279 0.78510 -0.00001 -0.00029 -0.00019 -0.00048 0.78461 D280 3.00413 0.00000 -0.00021 -0.00010 -0.00031 3.00382 D281 3.12372 0.00000 -0.00013 -0.00004 -0.00017 3.12355 D282 -0.02704 0.00000 -0.00009 -0.00002 -0.00011 -0.02715 D283 1.04792 0.00000 -0.00006 0.00000 -0.00006 1.04786 D284 3.13153 0.00000 -0.00004 0.00000 -0.00004 3.13149 D285 -1.06799 0.00000 -0.00006 0.00001 -0.00006 -1.06805 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002407 0.001800 NO RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.362050D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat May 16 05:52:11 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.03D-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 8 0 -1.327636 -0.122119 1.584719 2 7 0 1.094022 0.960957 -1.332787 3 7 0 -1.704626 1.275264 -1.014343 4 8 0 1.360517 -0.511342 0.956622 5 8 0 -0.654525 -1.358878 -0.754571 6 6 0 2.435549 -1.048829 0.402042 7 6 0 3.348856 -1.740584 1.231410 8 6 0 4.499757 -2.287394 0.678092 9 1 0 5.189921 -2.820147 1.331327 10 6 0 4.803455 -2.174687 -0.683155 11 6 0 3.902775 -1.480620 -1.483604 12 1 0 4.115422 -1.361510 -2.545747 13 6 0 2.724802 -0.929217 -0.972080 14 6 0 3.038387 -1.867381 2.697654 15 1 0 2.944883 -0.882010 3.170313 16 1 0 3.820114 -2.427948 3.219992 17 6 0 0.299753 1.626094 -2.405115 18 6 0 -0.978668 2.261907 -1.849994 19 1 0 2.081208 -2.378907 2.853133 20 6 0 6.053226 -2.796471 -1.257214 21 1 0 5.923073 -3.872181 -1.430760 22 1 0 6.906118 -2.679004 -0.579535 23 1 0 6.320057 -2.340072 -2.216118 24 6 0 1.777165 -0.239211 -1.920466 25 1 0 0.981573 -0.924694 -2.225663 26 1 0 2.329976 0.070352 -2.818176 27 6 0 2.129647 1.958970 -0.898849 28 1 0 3.068553 1.427812 -0.737209 29 1 0 1.834137 2.386649 0.055658 30 6 0 2.243248 3.035123 -1.998110 31 1 0 3.259895 3.098635 -2.393735 32 1 0 1.993530 4.019803 -1.593194 33 6 0 1.245880 2.619023 -3.090929 34 1 0 1.763550 2.123512 -3.917510 35 1 0 0.703047 3.468056 -3.516245 36 1 0 -0.002143 0.847752 -3.109860 37 1 0 -1.606936 2.520976 -2.718584 38 6 0 -0.846110 3.509600 -0.970779 39 1 0 0.048332 3.464019 -0.351860 40 1 0 -0.784354 4.412354 -1.584020 41 6 0 -2.099652 3.485174 -0.078097 42 1 0 -1.855202 3.747994 0.954503 43 1 0 -2.844297 4.207142 -0.423638 44 6 0 -2.662093 2.054709 -0.185266 45 1 0 -3.637939 2.068470 -0.685911 46 1 0 -2.789566 1.549939 0.772481 47 6 0 -2.438172 0.321547 -1.897331 48 1 0 -3.267636 0.859622 -2.378304 49 1 0 -1.743967 0.014931 -2.684513 50 6 0 -2.922847 -0.914996 -1.206323 51 6 0 -4.266145 -1.274554 -1.123696 52 1 0 -5.023560 -0.608468 -1.535772 53 6 0 -4.647351 -2.476013 -0.529743 54 6 0 -3.638264 -3.305580 -0.023937 55 1 0 -3.920294 -4.247076 0.446519 56 6 0 -2.287925 -2.971344 -0.082660 57 6 0 -1.929223 -1.752048 -0.683853 58 6 0 -6.097416 -2.885627 -0.433893 59 1 0 -6.290287 -3.814504 -0.984172 60 1 0 -6.757123 -2.113720 -0.843133 61 1 0 -6.395129 -3.060441 0.606830 62 6 0 -1.213316 -3.843806 0.504804 63 1 0 -0.669070 -3.304669 1.289079 64 1 0 -0.473024 -4.127631 -0.251675 65 1 0 -1.635816 -4.756450 0.936993 66 6 0 -1.147578 0.553714 2.761800 67 6 0 -0.475027 -0.294043 3.851414 68 1 0 -1.110811 -1.161670 4.047164 69 1 0 0.494705 -0.647110 3.489613 70 1 0 -0.344712 0.267603 4.782311 71 13 0 -0.172698 0.116304 0.197086 72 1 0 -2.105113 0.939249 3.157325 73 6 0 -0.298011 1.771902 2.445171 74 8 0 0.167897 1.901050 1.317969 75 8 0 -0.101211 2.651831 3.393464 76 6 0 0.724619 3.784730 3.077617 77 1 0 0.285142 4.348900 2.252059 78 1 0 0.748643 4.384785 3.984872 79 1 0 1.728164 3.449270 2.807891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244056 0.0922944 0.0797870 Leave Link 202 at Sat May 16 05:52:11 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.8901987906 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922258246 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.7979729660 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4531 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 345 GePol: Fraction of low-weight points (<1% of avg) = 7.61% GePol: Cavity surface area = 580.647 Ang**2 GePol: Cavity volume = 722.442 Ang**3 Leave Link 301 at Sat May 16 05:52:11 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 05:52:13 2015, MaxMem= 5426380800 cpu: 20.3 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 05:52:13 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 05:52:15 2015, MaxMem= 5426380800 cpu: 24.6 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84662361612 DIIS: error= 2.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84662361612 IErMin= 1 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 5.15D-07 BMatP= 5.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=3.49D-04 OVMax= 1.24D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-06 CP: 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662447214 Delta-E= -0.000000856020 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1895.84662447214 IErMin= 2 ErrMin= 3.95D-06 ErrMax= 3.95D-06 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 5.15D-07 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= 0.305 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=5.80D-05 DE=-8.56D-07 OVMax= 3.61D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.42D-07 CP: 1.00D+00 1.15D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662452363 Delta-E= -0.000000051492 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1895.84662452363 IErMin= 3 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 2.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-01 0.448D+00 0.635D+00 Coeff: -0.828D-01 0.448D+00 0.635D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=1.45D-05 DE=-5.15D-08 OVMax= 1.79D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-07 CP: 1.00D+00 1.16D+00 9.69D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662452762 Delta-E= -0.000000003991 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1895.84662452762 IErMin= 4 ErrMin= 7.88D-07 ErrMax= 7.88D-07 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 5.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.680D-02-0.912D-01 0.266D+00 0.818D+00 Coeff: 0.680D-02-0.912D-01 0.266D+00 0.818D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=8.27D-08 MaxDP=6.51D-06 DE=-3.99D-09 OVMax= 6.74D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 3.49D-08 CP: 1.00D+00 1.16D+00 1.11D+00 9.64D-01 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662452859 Delta-E= -0.000000000968 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1895.84662452859 IErMin= 5 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-02-0.434D-01 0.210D-01 0.164D+00 0.853D+00 Coeff: 0.562D-02-0.434D-01 0.210D-01 0.164D+00 0.853D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.02D-06 DE=-9.68D-10 OVMax= 1.93D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.16D+00 1.14D+00 1.00D+00 1.00D+00 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F E= -1895.84662452869 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 9.50D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1895.84662452869 IErMin= 6 ErrMin= 9.50D-08 ErrMax= 9.50D-08 EMaxC= 1.00D-01 BMatC= 8.06D-12 BMatP= 2.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.559D-02-0.250D-01-0.397D-01 0.332D+00 0.737D+00 Coeff: 0.135D-02-0.559D-02-0.250D-01-0.397D-01 0.332D+00 0.737D+00 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.91D-09 MaxDP=5.52D-07 DE=-1.01D-10 OVMax= 9.92D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662453 A.U. after 6 cycles Convg = 0.9910D-08 -V/T = 2.0049 KE= 1.886556016990D+03 PE=-1.477234248331D+04 EE= 5.821141868826D+03 Leave Link 502 at Sat May 16 05:58:30 2015, MaxMem= 5426380800 cpu: 4451.4 (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 = 228 Leave Link 701 at Sat May 16 05:59:01 2015, MaxMem= 5426380800 cpu: 369.5 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 05:59:01 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 Sat May 16 06:05:15 2015, MaxMem= 5426380800 cpu: 4480.8 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.42129689D-01 4.41714192D+00-7.49960142D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000017830 0.000008196 -0.000008487 2 7 0.000006418 0.000015225 -0.000002571 3 7 -0.000002124 0.000008077 0.000004233 4 8 -0.000008218 0.000008044 -0.000007494 5 8 -0.000002774 0.000002357 0.000007084 6 6 0.000005465 -0.000003958 -0.000000584 7 6 -0.000002715 -0.000000838 -0.000001348 8 6 -0.000000604 -0.000003025 -0.000004037 9 1 -0.000001183 -0.000002705 -0.000003062 10 6 -0.000000962 -0.000000658 -0.000000840 11 6 -0.000000581 0.000001441 -0.000001032 12 1 0.000000005 0.000001811 -0.000000680 13 6 0.000000506 0.000001409 -0.000001761 14 6 -0.000000462 -0.000003447 -0.000002204 15 1 -0.000001496 -0.000004492 -0.000001938 16 1 -0.000001126 -0.000004338 -0.000003096 17 6 -0.000002544 0.000001830 0.000003819 18 6 0.000002388 0.000001675 0.000000838 19 1 -0.000001105 -0.000004426 -0.000002978 20 6 -0.000000515 0.000000055 -0.000002731 21 1 -0.000000969 0.000000413 -0.000003441 22 1 -0.000000652 -0.000000917 -0.000002496 23 1 -0.000000601 0.000000818 -0.000001806 24 6 -0.000002951 0.000002744 0.000004613 25 1 -0.000000246 0.000001348 -0.000001327 26 1 0.000000620 0.000001463 -0.000000069 27 6 0.000005435 0.000000054 -0.000001078 28 1 0.000000422 -0.000000954 0.000001766 29 1 0.000006079 0.000006536 -0.000000874 30 6 0.000000723 0.000000013 0.000004608 31 1 0.000001351 0.000001564 0.000004268 32 1 0.000002018 0.000000725 0.000005312 33 6 0.000001343 0.000002524 0.000002611 34 1 0.000001007 0.000003891 0.000003221 35 1 0.000001452 0.000003278 0.000004773 36 1 0.000000066 0.000003558 0.000001087 37 1 0.000001269 0.000003438 0.000003016 38 6 0.000001635 -0.000000152 0.000002623 39 1 -0.000000129 0.000000403 0.000004423 40 1 0.000001659 0.000001217 0.000005183 41 6 0.000001080 0.000000694 0.000004798 42 1 0.000000373 -0.000001312 0.000003725 43 1 0.000001053 0.000000339 0.000004333 44 6 0.000001232 -0.000001963 -0.000000421 45 1 0.000000417 0.000001835 0.000002468 46 1 0.000000557 0.000000126 0.000001751 47 6 -0.000000082 0.000001882 -0.000000742 48 1 0.000000932 0.000003997 0.000001035 49 1 0.000001771 0.000004009 0.000000622 50 6 -0.000000131 0.000003767 -0.000001200 51 6 0.000000380 0.000002075 -0.000002367 52 1 0.000000107 0.000003554 -0.000000915 53 6 -0.000000584 0.000002411 -0.000002973 54 6 -0.000001410 0.000001959 -0.000002963 55 1 -0.000001333 0.000001466 -0.000005493 56 6 0.000000144 0.000001702 -0.000004666 57 6 -0.000000850 0.000001815 -0.000005882 58 6 -0.000001022 0.000003679 -0.000003861 59 1 -0.000001032 0.000003787 -0.000005312 60 1 -0.000000314 0.000003618 -0.000002488 61 1 -0.000000808 0.000001045 -0.000004749 62 6 -0.000001500 -0.000000186 -0.000005651 63 1 -0.000001243 -0.000000824 -0.000003491 64 1 -0.000001144 0.000001694 -0.000004506 65 1 -0.000001571 0.000000225 -0.000005950 66 6 0.000005203 -0.000002500 0.000003155 67 6 -0.000000949 -0.000004986 0.000000225 68 1 -0.000001382 -0.000003709 -0.000002709 69 1 -0.000001079 -0.000003684 -0.000001680 70 1 -0.000000544 -0.000005748 -0.000000570 71 13 0.000015985 -0.000037588 0.000010711 72 1 -0.000000650 -0.000003456 0.000000702 73 6 -0.000002036 -0.000002190 0.000003329 74 8 -0.000003816 -0.000008089 0.000005609 75 8 0.000002108 -0.000004132 0.000001567 76 6 -0.000000830 -0.000006076 0.000004733 77 1 0.000001245 -0.000003126 0.000004623 78 1 0.000001016 -0.000005813 0.000004438 79 1 0.000000634 -0.000004493 0.000003216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037588 RMS 0.000004385 Leave Link 716 at Sat May 16 06:05:15 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009789 RMS 0.000001209 Search for a local minimum. Step number 31 out of a maximum of 474 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12085D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -4.27D-07 DEPred=-1.36D-08 R= 3.13D+01 Trust test= 3.13D+01 RLast= 2.31D-03 DXMaxT set to 2.65D-01 ITU= 0 0 0 0 0 -1 0 -1 1 1 -1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00053 0.00253 0.00370 0.00406 Eigenvalues --- 0.00499 0.00654 0.00672 0.00697 0.00796 Eigenvalues --- 0.00955 0.01007 0.01086 0.01245 0.01283 Eigenvalues --- 0.01467 0.01487 0.01519 0.01534 0.01563 Eigenvalues --- 0.01580 0.01615 0.01697 0.01807 0.01968 Eigenvalues --- 0.02050 0.02090 0.02111 0.02131 0.02138 Eigenvalues --- 0.02147 0.02164 0.02173 0.02176 0.02181 Eigenvalues --- 0.02241 0.02292 0.02346 0.02459 0.02616 Eigenvalues --- 0.02989 0.03237 0.03347 0.03770 0.03972 Eigenvalues --- 0.04009 0.04230 0.04303 0.04353 0.04488 Eigenvalues --- 0.04637 0.04853 0.04945 0.04982 0.05091 Eigenvalues --- 0.05202 0.05218 0.05322 0.05474 0.05555 Eigenvalues --- 0.05568 0.05623 0.05711 0.05789 0.05852 Eigenvalues --- 0.05914 0.05986 0.06144 0.06221 0.06501 Eigenvalues --- 0.06611 0.07034 0.07076 0.07079 0.07099 Eigenvalues --- 0.07101 0.07118 0.07126 0.07134 0.07191 Eigenvalues --- 0.07246 0.07251 0.07289 0.07310 0.07453 Eigenvalues --- 0.07626 0.07836 0.08019 0.08407 0.08609 Eigenvalues --- 0.08901 0.09085 0.09464 0.09543 0.10004 Eigenvalues --- 0.10329 0.10341 0.10726 0.10763 0.11117 Eigenvalues --- 0.11713 0.12409 0.12873 0.14050 0.14628 Eigenvalues --- 0.15379 0.15965 0.15982 0.15994 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16008 0.16012 0.16015 0.16025 0.16038 Eigenvalues --- 0.16071 0.16144 0.16351 0.16747 0.16812 Eigenvalues --- 0.18118 0.19507 0.19718 0.20129 0.22268 Eigenvalues --- 0.22463 0.23463 0.23478 0.23516 0.23596 Eigenvalues --- 0.23711 0.24370 0.24839 0.24997 0.25008 Eigenvalues --- 0.25016 0.25034 0.25108 0.25261 0.25785 Eigenvalues --- 0.25861 0.26199 0.26302 0.27323 0.27466 Eigenvalues --- 0.27665 0.28157 0.28776 0.29129 0.29706 Eigenvalues --- 0.29881 0.30582 0.30775 0.31195 0.31264 Eigenvalues --- 0.31382 0.31416 0.31429 0.31949 0.31993 Eigenvalues --- 0.32435 0.32863 0.33372 0.33681 0.33925 Eigenvalues --- 0.33944 0.33971 0.33981 0.34026 0.34042 Eigenvalues --- 0.34047 0.34066 0.34106 0.34114 0.34121 Eigenvalues --- 0.34148 0.34153 0.34182 0.34250 0.34289 Eigenvalues --- 0.34309 0.34316 0.34320 0.34337 0.34354 Eigenvalues --- 0.34420 0.34478 0.34538 0.34575 0.34628 Eigenvalues --- 0.34766 0.34864 0.34882 0.34889 0.34903 Eigenvalues --- 0.34914 0.34926 0.35140 0.37229 0.37236 Eigenvalues --- 0.37251 0.37389 0.38938 0.39366 0.40464 Eigenvalues --- 0.41526 0.41652 0.42059 0.42577 0.43986 Eigenvalues --- 0.44215 0.45063 0.45394 0.46507 0.46566 Eigenvalues --- 0.46853 0.47071 0.54020 0.55688 0.58921 Eigenvalues --- 0.85617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.62769638D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.86627 -0.87915 -0.23108 0.36333 -0.11938 Iteration 1 RMS(Cart)= 0.00023971 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58740 0.00000 0.00001 0.00001 0.00001 2.58741 R2 3.44130 0.00000 0.00009 0.00000 0.00008 3.44139 R3 2.81763 0.00000 0.00000 0.00000 0.00000 2.81763 R4 2.83614 0.00000 0.00002 -0.00001 0.00001 2.83615 R5 2.83890 0.00000 -0.00002 0.00000 -0.00002 2.83889 R6 4.07871 0.00001 0.00006 0.00005 0.00011 4.07882 R7 2.80215 0.00000 0.00000 0.00000 0.00000 2.80214 R8 2.81033 0.00000 -0.00001 0.00000 -0.00001 2.81032 R9 2.82028 0.00000 0.00001 -0.00001 0.00000 2.82028 R10 4.29161 0.00000 0.00004 0.00002 0.00006 4.29167 R11 2.50140 0.00000 0.00001 0.00000 0.00001 2.50141 R12 3.44407 -0.00001 -0.00004 -0.00002 -0.00006 3.44401 R13 2.52435 0.00000 0.00002 0.00000 0.00002 2.52437 R14 3.44012 0.00000 -0.00002 -0.00001 -0.00002 3.44009 R15 2.67282 0.00000 -0.00001 0.00000 -0.00001 2.67280 R16 2.66323 0.00000 0.00001 0.00000 0.00000 2.66323 R17 2.62511 0.00000 0.00001 0.00000 0.00001 2.62512 R18 2.84235 0.00000 0.00000 0.00000 0.00000 2.84235 R19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64422 0.00000 -0.00001 0.00000 -0.00001 2.64421 R21 2.62779 0.00000 0.00001 0.00000 0.00001 2.62779 R22 2.85223 0.00000 0.00000 0.00000 0.00000 2.85223 R23 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R24 2.64111 0.00000 0.00000 0.00000 -0.00001 2.64110 R25 2.84939 0.00000 0.00000 0.00000 0.00000 2.84939 R26 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R29 2.89491 0.00000 0.00000 -0.00001 -0.00001 2.89490 R30 2.89776 0.00000 -0.00001 0.00000 -0.00001 2.89775 R31 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R32 2.08409 0.00000 0.00000 0.00000 0.00000 2.08409 R33 2.89525 0.00000 0.00000 -0.00001 -0.00001 2.89524 R34 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R35 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R36 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R37 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 R38 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R39 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R40 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R41 2.91495 0.00000 0.00000 0.00001 0.00000 2.91495 R42 4.05547 0.00001 0.00006 0.00006 0.00012 4.05559 R43 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R44 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R45 2.90437 0.00000 -0.00001 0.00001 0.00000 2.90436 R46 2.06728 0.00000 0.00000 0.00000 0.00000 2.06729 R47 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R48 2.05726 0.00000 0.00001 0.00000 0.00000 2.05726 R49 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R50 2.90849 0.00000 0.00000 0.00001 0.00001 2.90850 R51 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R52 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R53 2.91168 0.00000 0.00000 -0.00001 0.00000 2.91168 R54 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 R55 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R57 2.06628 0.00000 -0.00001 0.00000 0.00000 2.06628 R58 2.82919 0.00000 -0.00001 0.00000 0.00000 2.82919 R59 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R60 2.64624 0.00000 0.00000 0.00000 0.00000 2.64624 R61 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R62 2.63317 0.00000 0.00000 0.00000 0.00000 2.63318 R63 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R64 2.85321 0.00000 0.00000 0.00000 0.00000 2.85321 R65 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R66 2.63112 0.00000 0.00001 0.00000 0.00000 2.63112 R67 2.65692 0.00000 -0.00001 0.00000 -0.00001 2.65691 R68 2.84156 0.00000 0.00000 0.00000 0.00000 2.84156 R69 2.07252 0.00000 0.00000 0.00000 0.00000 2.07252 R70 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R71 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 R72 2.07178 0.00000 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0.00000 0.00008 0.00005 0.00013 -2.18753 D268 0.94513 0.00000 0.00015 0.00002 0.00016 0.94530 D269 2.99282 0.00000 0.00015 0.00009 0.00024 2.99306 D270 0.27109 0.00000 0.00007 0.00009 0.00016 0.27124 D271 -0.27625 0.00000 0.00007 0.00004 0.00011 -0.27614 D272 -2.99799 0.00000 -0.00001 0.00004 0.00003 -2.99796 D273 -1.66568 0.00000 0.00008 0.00005 0.00014 -1.66554 D274 1.89577 0.00000 0.00000 0.00005 0.00005 1.89583 D275 1.23392 0.00000 0.00008 0.00004 0.00013 1.23405 D276 -1.48782 0.00000 0.00000 0.00005 0.00004 -1.48777 D277 -2.36618 0.00000 -0.00024 -0.00011 -0.00036 -2.36653 D278 -0.14697 0.00000 -0.00010 -0.00009 -0.00020 -0.14717 D279 0.78461 0.00000 -0.00031 -0.00008 -0.00038 0.78423 D280 3.00382 0.00000 -0.00017 -0.00006 -0.00023 3.00359 D281 3.12355 0.00000 -0.00011 0.00000 -0.00012 3.12343 D282 -0.02715 0.00000 -0.00005 -0.00004 -0.00009 -0.02724 D283 1.04786 0.00000 0.00001 0.00000 0.00001 1.04787 D284 3.13149 0.00000 0.00003 0.00000 0.00003 3.13152 D285 -1.06805 0.00000 0.00002 0.00000 0.00002 -1.06803 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001719 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-7.567928D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,66) 1.3692 -DE/DX = 0.0 ! ! R2 R(1,71) 1.8211 -DE/DX = 0.0 ! ! R3 R(2,17) 1.491 -DE/DX = 0.0 ! ! R4 R(2,24) 1.5008 -DE/DX = 0.0 ! ! R5 R(2,27) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,71) 2.1584 -DE/DX = 0.0 ! ! R7 R(3,18) 1.4828 -DE/DX = 0.0 ! ! R8 R(3,44) 1.4872 -DE/DX = 0.0 ! ! R9 R(3,47) 1.4924 -DE/DX = 0.0 ! ! R10 R(3,71) 2.271 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3237 -DE/DX = 0.0 ! ! R12 R(4,71) 1.8225 -DE/DX = 0.0 ! ! R13 R(5,57) 1.3358 -DE/DX = 0.0 ! ! R14 R(5,71) 1.8204 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4144 -DE/DX = 0.0 ! ! R16 R(6,13) 1.4093 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3891 -DE/DX = 0.0 ! ! R18 R(7,14) 1.5041 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0894 -DE/DX = 0.0 ! ! R20 R(8,10) 1.3993 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3906 -DE/DX = 0.0 ! ! R22 R(10,20) 1.5093 -DE/DX = 0.0 ! ! R23 R(11,12) 1.0897 -DE/DX = 0.0 ! ! R24 R(11,13) 1.3976 -DE/DX = 0.0 ! ! R25 R(13,24) 1.5078 -DE/DX = 0.0 ! ! R26 R(14,15) 1.0969 -DE/DX = 0.0 ! ! R27 R(14,16) 1.0946 -DE/DX = 0.0 ! ! R28 R(14,19) 1.0964 -DE/DX = 0.0 ! ! R29 R(17,18) 1.5319 -DE/DX = 0.0 ! ! R30 R(17,33) 1.5334 -DE/DX = 0.0 ! ! R31 R(17,36) 1.0925 -DE/DX = 0.0 ! ! R32 R(18,37) 1.1029 -DE/DX = 0.0 ! ! R33 R(18,38) 1.5321 -DE/DX = 0.0 ! ! R34 R(20,21) 1.0974 -DE/DX = 0.0 ! ! R35 R(20,22) 1.0957 -DE/DX = 0.0 ! ! R36 R(20,23) 1.095 -DE/DX = 0.0 ! ! R37 R(24,25) 1.0936 -DE/DX = 0.0 ! ! R38 R(24,26) 1.0988 -DE/DX = 0.0 ! ! R39 R(27,28) 1.0908 -DE/DX = 0.0 ! ! R40 R(27,29) 1.0869 -DE/DX = 0.0 ! ! R41 R(27,30) 1.5425 -DE/DX = 0.0 ! ! R42 R(29,74) 2.1461 -DE/DX = 0.0 ! ! R43 R(30,31) 1.0928 -DE/DX = 0.0 ! ! R44 R(30,32) 1.0936 -DE/DX = 0.0 ! ! R45 R(30,33) 1.5369 -DE/DX = 0.0 ! ! R46 R(33,34) 1.094 -DE/DX = 0.0 ! ! R47 R(33,35) 1.0938 -DE/DX = 0.0 ! ! R48 R(38,39) 1.0887 -DE/DX = 0.0 ! ! R49 R(38,40) 1.0931 -DE/DX = 0.0 ! ! R50 R(38,41) 1.5391 -DE/DX = 0.0 ! ! R51 R(41,42) 1.0932 -DE/DX = 0.0 ! ! R52 R(41,43) 1.0932 -DE/DX = 0.0 ! ! R53 R(41,44) 1.5408 -DE/DX = 0.0 ! ! R54 R(44,45) 1.0969 -DE/DX = 0.0 ! ! R55 R(44,46) 1.0901 -DE/DX = 0.0 ! ! R56 R(47,48) 1.0995 -DE/DX = 0.0 ! ! R57 R(47,49) 1.0934 -DE/DX = 0.0 ! ! R58 R(47,50) 1.4971 -DE/DX = 0.0 ! ! R59 R(50,51) 1.393 -DE/DX = 0.0 ! ! R60 R(50,57) 1.4003 -DE/DX = 0.0 ! ! R61 R(51,52) 1.0896 -DE/DX = 0.0 ! ! R62 R(51,53) 1.3934 -DE/DX = 0.0 ! ! R63 R(53,54) 1.4008 -DE/DX = 0.0 ! ! R64 R(53,58) 1.5099 -DE/DX = 0.0 ! ! R65 R(54,55) 1.0896 -DE/DX = 0.0 ! ! R66 R(54,56) 1.3923 -DE/DX = 0.0 ! ! R67 R(56,57) 1.406 -DE/DX = 0.0 ! ! R68 R(56,62) 1.5037 -DE/DX = 0.0 ! ! R69 R(58,59) 1.0967 -DE/DX = 0.0 ! ! R70 R(58,60) 1.0948 -DE/DX = 0.0 ! ! R71 R(58,61) 1.0965 -DE/DX = 0.0 ! ! R72 R(62,63) 1.0963 -DE/DX = 0.0 ! ! R73 R(62,64) 1.0958 -DE/DX = 0.0 ! ! R74 R(62,65) 1.0946 -DE/DX = 0.0 ! ! R75 R(66,67) 1.5357 -DE/DX = 0.0 ! ! R76 R(66,72) 1.1054 -DE/DX = 0.0 ! ! R77 R(66,73) 1.5186 -DE/DX = 0.0 ! ! R78 R(67,68) 1.0933 -DE/DX = 0.0 ! ! R79 R(67,69) 1.0936 -DE/DX = 0.0 ! ! R80 R(67,70) 1.095 -DE/DX = 0.0 ! ! R81 R(71,74) 2.1349 -DE/DX = 0.0 ! ! R82 R(73,74) 1.2265 -DE/DX = 0.0 ! ! R83 R(73,75) 1.3085 -DE/DX = 0.0 ! ! R84 R(75,76) 1.4371 -DE/DX = 0.0 ! ! R85 R(76,77) 1.0922 -DE/DX = 0.0 ! ! R86 R(76,78) 1.088 -DE/DX = 0.0 ! ! R87 R(76,79) 1.092 -DE/DX = 0.0 ! ! A1 A(66,1,71) 120.4674 -DE/DX = 0.0 ! ! A2 A(17,2,24) 108.5173 -DE/DX = 0.0 ! ! A3 A(17,2,27) 106.1774 -DE/DX = 0.0 ! ! A4 A(17,2,71) 111.8209 -DE/DX = 0.0 ! ! A5 A(24,2,27) 109.3033 -DE/DX = 0.0 ! ! A6 A(24,2,71) 103.3999 -DE/DX = 0.0 ! ! A7 A(27,2,71) 117.3755 -DE/DX = 0.0 ! ! A8 A(18,3,44) 106.2983 -DE/DX = 0.0 ! ! A9 A(18,3,47) 109.4152 -DE/DX = 0.0 ! ! A10 A(18,3,71) 108.0548 -DE/DX = 0.0 ! ! A11 A(44,3,47) 110.3846 -DE/DX = 0.0 ! ! A12 A(44,3,71) 113.8524 -DE/DX = 0.0 ! ! A13 A(47,3,71) 108.7256 -DE/DX = 0.0 ! ! A14 A(6,4,71) 130.4259 -DE/DX = 0.0 ! ! A15 A(57,5,71) 117.6065 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.5122 -DE/DX = 0.0 ! ! A17 A(4,6,13) 122.7332 -DE/DX = 0.0 ! ! A18 A(7,6,13) 118.7318 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.5994 -DE/DX = 0.0 ! ! A20 A(6,7,14) 118.6566 -DE/DX = 0.0 ! ! A21 A(8,7,14) 121.7435 -DE/DX = 0.0 ! ! A22 A(7,8,9) 118.5884 -DE/DX = 0.0 ! ! A23 A(7,8,10) 122.385 -DE/DX = 0.0 ! ! A24 A(9,8,10) 119.0263 -DE/DX = 0.0 ! ! A25 A(8,10,11) 117.3622 -DE/DX = 0.0 ! ! A26 A(8,10,20) 121.1006 -DE/DX = 0.0 ! ! A27 A(11,10,20) 121.5341 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.2887 -DE/DX = 0.0 ! ! A29 A(10,11,13) 122.1515 -DE/DX = 0.0 ! ! A30 A(12,11,13) 118.5596 -DE/DX = 0.0 ! ! A31 A(6,13,11) 119.7596 -DE/DX = 0.0 ! ! A32 A(6,13,24) 121.5412 -DE/DX = 0.0 ! ! A33 A(11,13,24) 118.6886 -DE/DX = 0.0 ! ! A34 A(7,14,15) 111.2191 -DE/DX = 0.0 ! ! A35 A(7,14,16) 111.1578 -DE/DX = 0.0 ! ! A36 A(7,14,19) 110.9641 -DE/DX = 0.0 ! ! A37 A(15,14,16) 108.3796 -DE/DX = 0.0 ! ! A38 A(15,14,19) 106.4755 -DE/DX = 0.0 ! ! A39 A(16,14,19) 108.4749 -DE/DX = 0.0 ! ! A40 A(2,17,18) 111.6593 -DE/DX = 0.0 ! ! A41 A(2,17,33) 106.3695 -DE/DX = 0.0 ! ! A42 A(2,17,36) 107.0563 -DE/DX = 0.0 ! ! A43 A(18,17,33) 114.093 -DE/DX = 0.0 ! ! A44 A(18,17,36) 107.3876 -DE/DX = 0.0 ! ! A45 A(33,17,36) 110.0784 -DE/DX = 0.0 ! ! A46 A(3,18,17) 109.6708 -DE/DX = 0.0 ! ! A47 A(3,18,37) 108.7384 -DE/DX = 0.0 ! ! A48 A(3,18,38) 105.1187 -DE/DX = 0.0 ! ! A49 A(17,18,37) 106.7088 -DE/DX = 0.0 ! ! A50 A(17,18,38) 118.2777 -DE/DX = 0.0 ! ! A51 A(37,18,38) 108.0563 -DE/DX = 0.0 ! ! A52 A(10,20,21) 111.455 -DE/DX = 0.0 ! ! A53 A(10,20,22) 111.4168 -DE/DX = 0.0 ! ! A54 A(10,20,23) 111.2932 -DE/DX = 0.0 ! ! A55 A(21,20,22) 107.1717 -DE/DX = 0.0 ! ! A56 A(21,20,23) 107.397 -DE/DX = 0.0 ! ! A57 A(22,20,23) 107.8947 -DE/DX = 0.0 ! ! A58 A(2,24,13) 113.9366 -DE/DX = 0.0 ! ! A59 A(2,24,25) 106.2231 -DE/DX = 0.0 ! ! A60 A(2,24,26) 108.8825 -DE/DX = 0.0 ! ! A61 A(13,24,25) 110.2369 -DE/DX = 0.0 ! ! A62 A(13,24,26) 109.0629 -DE/DX = 0.0 ! ! A63 A(25,24,26) 108.3365 -DE/DX = 0.0 ! ! A64 A(2,27,28) 108.2215 -DE/DX = 0.0 ! ! A65 A(2,27,29) 109.1262 -DE/DX = 0.0 ! ! A66 A(2,27,30) 107.9626 -DE/DX = 0.0 ! ! A67 A(28,27,29) 107.1878 -DE/DX = 0.0 ! ! A68 A(28,27,30) 112.4538 -DE/DX = 0.0 ! ! A69 A(29,27,30) 111.7984 -DE/DX = 0.0 ! ! A70 A(27,29,74) 129.6889 -DE/DX = 0.0 ! ! A71 A(27,30,31) 111.535 -DE/DX = 0.0 ! ! A72 A(27,30,32) 110.3346 -DE/DX = 0.0 ! ! A73 A(27,30,33) 105.6669 -DE/DX = 0.0 ! ! A74 A(31,30,32) 107.1073 -DE/DX = 0.0 ! ! A75 A(31,30,33) 111.2259 -DE/DX = 0.0 ! ! A76 A(32,30,33) 111.0307 -DE/DX = 0.0 ! ! A77 A(17,33,30) 104.9333 -DE/DX = 0.0 ! ! A78 A(17,33,34) 109.6701 -DE/DX = 0.0 ! ! A79 A(17,33,35) 111.7353 -DE/DX = 0.0 ! ! A80 A(30,33,34) 110.6588 -DE/DX = 0.0 ! ! A81 A(30,33,35) 112.8541 -DE/DX = 0.0 ! ! A82 A(34,33,35) 107.0154 -DE/DX = 0.0 ! ! A83 A(18,38,39) 111.2993 -DE/DX = 0.0 ! ! A84 A(18,38,40) 110.8246 -DE/DX = 0.0 ! ! A85 A(18,38,41) 104.4449 -DE/DX = 0.0 ! ! A86 A(39,38,40) 107.8851 -DE/DX = 0.0 ! ! A87 A(39,38,41) 109.8013 -DE/DX = 0.0 ! ! A88 A(40,38,41) 112.6134 -DE/DX = 0.0 ! ! A89 A(38,41,42) 111.2176 -DE/DX = 0.0 ! ! A90 A(38,41,43) 111.1593 -DE/DX = 0.0 ! ! A91 A(38,41,44) 105.7653 -DE/DX = 0.0 ! ! A92 A(42,41,43) 106.9834 -DE/DX = 0.0 ! ! A93 A(42,41,44) 111.7477 -DE/DX = 0.0 ! ! A94 A(43,41,44) 110.0286 -DE/DX = 0.0 ! ! A95 A(3,44,41) 106.8786 -DE/DX = 0.0 ! ! A96 A(3,44,45) 108.96 -DE/DX = 0.0 ! ! A97 A(3,44,46) 108.808 -DE/DX = 0.0 ! ! A98 A(41,44,45) 110.1731 -DE/DX = 0.0 ! ! A99 A(41,44,46) 114.297 -DE/DX = 0.0 ! ! A100 A(45,44,46) 107.6253 -DE/DX = 0.0 ! ! A101 A(3,47,48) 108.4745 -DE/DX = 0.0 ! ! A102 A(3,47,49) 107.0425 -DE/DX = 0.0 ! ! A103 A(3,47,50) 114.4468 -DE/DX = 0.0 ! ! A104 A(48,47,49) 107.5337 -DE/DX = 0.0 ! ! A105 A(48,47,50) 111.2157 -DE/DX = 0.0 ! ! A106 A(49,47,50) 107.8309 -DE/DX = 0.0 ! ! A107 A(47,50,51) 123.5547 -DE/DX = 0.0 ! ! A108 A(47,50,57) 115.8619 -DE/DX = 0.0 ! ! A109 A(51,50,57) 120.5182 -DE/DX = 0.0 ! ! A110 A(50,51,52) 119.3476 -DE/DX = 0.0 ! ! A111 A(50,51,53) 120.7734 -DE/DX = 0.0 ! ! A112 A(52,51,53) 119.8777 -DE/DX = 0.0 ! ! A113 A(51,53,54) 117.8697 -DE/DX = 0.0 ! ! A114 A(51,53,58) 121.5823 -DE/DX = 0.0 ! ! A115 A(54,53,58) 120.5473 -DE/DX = 0.0 ! ! A116 A(53,54,55) 118.7602 -DE/DX = 0.0 ! ! A117 A(53,54,56) 122.7683 -DE/DX = 0.0 ! ! A118 A(55,54,56) 118.4672 -DE/DX = 0.0 ! ! A119 A(54,56,57) 118.2713 -DE/DX = 0.0 ! ! A120 A(54,56,62) 122.5024 -DE/DX = 0.0 ! ! A121 A(57,56,62) 119.2028 -DE/DX = 0.0 ! ! A122 A(5,57,50) 118.7773 -DE/DX = 0.0 ! ! A123 A(5,57,56) 121.4218 -DE/DX = 0.0 ! ! A124 A(50,57,56) 119.7948 -DE/DX = 0.0 ! ! A125 A(53,58,59) 111.5194 -DE/DX = 0.0 ! ! A126 A(53,58,60) 111.3288 -DE/DX = 0.0 ! ! A127 A(53,58,61) 111.3625 -DE/DX = 0.0 ! ! A128 A(59,58,60) 107.6764 -DE/DX = 0.0 ! ! A129 A(59,58,61) 107.0644 -DE/DX = 0.0 ! ! A130 A(60,58,61) 107.6738 -DE/DX = 0.0 ! ! A131 A(56,62,63) 110.4211 -DE/DX = 0.0 ! ! A132 A(56,62,64) 111.3069 -DE/DX = 0.0 ! ! A133 A(56,62,65) 111.2334 -DE/DX = 0.0 ! ! A134 A(63,62,64) 106.6089 -DE/DX = 0.0 ! ! A135 A(63,62,65) 108.6126 -DE/DX = 0.0 ! ! A136 A(64,62,65) 108.5034 -DE/DX = 0.0 ! ! A137 A(1,66,67) 113.2713 -DE/DX = 0.0 ! ! A138 A(1,66,72) 111.4592 -DE/DX = 0.0 ! ! A139 A(1,66,73) 106.8753 -DE/DX = 0.0 ! ! A140 A(67,66,72) 108.5434 -DE/DX = 0.0 ! ! A141 A(67,66,73) 110.2294 -DE/DX = 0.0 ! ! A142 A(72,66,73) 106.2266 -DE/DX = 0.0 ! ! A143 A(66,67,68) 108.0864 -DE/DX = 0.0 ! ! A144 A(66,67,69) 109.3804 -DE/DX = 0.0 ! ! A145 A(66,67,70) 111.8497 -DE/DX = 0.0 ! ! A146 A(68,67,69) 108.5836 -DE/DX = 0.0 ! ! A147 A(68,67,70) 108.9076 -DE/DX = 0.0 ! ! A148 A(69,67,70) 109.9577 -DE/DX = 0.0 ! ! A149 A(1,71,2) 164.4846 -DE/DX = 0.0 ! ! A150 A(1,71,3) 92.6063 -DE/DX = 0.0 ! ! A151 A(1,71,4) 99.8395 -DE/DX = 0.0 ! ! A152 A(1,71,5) 97.1453 -DE/DX = 0.0 ! ! A153 A(1,71,74) 79.08 -DE/DX = 0.0 ! ! A154 A(2,71,3) 79.5183 -DE/DX = 0.0 ! ! A155 A(2,71,4) 86.3559 -DE/DX = 0.0 ! ! A156 A(2,71,5) 95.8495 -DE/DX = 0.0 ! ! A157 A(2,71,74) 87.2121 -DE/DX = 0.0 ! ! A158 A(3,71,5) 87.4864 -DE/DX = 0.0 ! ! A159 A(3,71,74) 87.7681 -DE/DX = 0.0 ! ! A160 A(4,71,5) 99.2913 -DE/DX = 0.0 ! ! A161 A(4,71,74) 86.2663 -DE/DX = 0.0 ! ! A162 A(66,73,74) 119.2494 -DE/DX = 0.0 ! ! A163 A(66,73,75) 118.1954 -DE/DX = 0.0 ! ! A164 A(74,73,75) 122.5532 -DE/DX = 0.0 ! ! A165 A(29,74,71) 90.2411 -DE/DX = 0.0 ! ! A166 A(29,74,73) 149.2415 -DE/DX = 0.0 ! ! A167 A(71,74,73) 109.5052 -DE/DX = 0.0 ! ! A168 A(73,75,76) 117.2108 -DE/DX = 0.0 ! ! A169 A(75,76,77) 110.0046 -DE/DX = 0.0 ! ! A170 A(75,76,78) 105.3193 -DE/DX = 0.0 ! ! A171 A(75,76,79) 109.891 -DE/DX = 0.0 ! ! A172 A(77,76,78) 110.7496 -DE/DX = 0.0 ! ! A173 A(77,76,79) 109.9845 -DE/DX = 0.0 ! ! A174 A(78,76,79) 110.8003 -DE/DX = 0.0 ! ! A175 L(3,71,4,1,-1) 192.4458 -DE/DX = 0.0 ! ! A176 L(5,71,74,1,-1) 176.2253 -DE/DX = 0.0 ! ! A177 L(3,71,4,1,-2) 188.5627 -DE/DX = 0.0 ! ! A178 L(5,71,74,1,-2) 184.9877 -DE/DX = 0.0 ! ! D1 D(71,1,66,67) -99.8062 -DE/DX = 0.0 ! ! D2 D(71,1,66,72) 137.4399 -DE/DX = 0.0 ! ! D3 D(71,1,66,73) 21.7815 -DE/DX = 0.0 ! ! D4 D(66,1,71,2) -49.5585 -DE/DX = 0.0 ! ! D5 D(66,1,71,3) -108.439 -DE/DX = 0.0 ! ! D6 D(66,1,71,4) 62.9983 -DE/DX = 0.0 ! ! D7 D(66,1,71,5) 163.7697 -DE/DX = 0.0 ! ! D8 D(66,1,71,74) -21.218 -DE/DX = 0.0 ! ! D9 D(24,2,17,18) 146.6828 -DE/DX = 0.0 ! ! D10 D(24,2,17,33) -88.2569 -DE/DX = 0.0 ! ! D11 D(24,2,17,36) 29.4139 -DE/DX = 0.0 ! ! D12 D(27,2,17,18) -95.9201 -DE/DX = 0.0 ! ! D13 D(27,2,17,33) 29.1401 -DE/DX = 0.0 ! ! D14 D(27,2,17,36) 146.8109 -DE/DX = 0.0 ! ! D15 D(71,2,17,18) 33.2691 -DE/DX = 0.0 ! ! D16 D(71,2,17,33) 158.3294 -DE/DX = 0.0 ! ! D17 D(71,2,17,36) -83.9998 -DE/DX = 0.0 ! ! D18 D(17,2,24,13) 174.3218 -DE/DX = 0.0 ! ! D19 D(17,2,24,25) -64.124 -DE/DX = 0.0 ! ! D20 D(17,2,24,26) 52.3505 -DE/DX = 0.0 ! ! D21 D(27,2,24,13) 58.9406 -DE/DX = 0.0 ! ! D22 D(27,2,24,25) -179.5052 -DE/DX = 0.0 ! ! D23 D(27,2,24,26) -63.0308 -DE/DX = 0.0 ! ! D24 D(71,2,24,13) -66.8121 -DE/DX = 0.0 ! ! D25 D(71,2,24,25) 54.7421 -DE/DX = 0.0 ! ! D26 D(71,2,24,26) 171.2165 -DE/DX = 0.0 ! ! D27 D(17,2,27,28) -139.6487 -DE/DX = 0.0 ! ! D28 D(17,2,27,29) 104.0274 -DE/DX = 0.0 ! ! D29 D(17,2,27,30) -17.6817 -DE/DX = 0.0 ! ! D30 D(24,2,27,28) -22.7771 -DE/DX = 0.0 ! ! D31 D(24,2,27,29) -139.1009 -DE/DX = 0.0 ! ! D32 D(24,2,27,30) 99.1899 -DE/DX = 0.0 ! ! D33 D(71,2,27,28) 94.4736 -DE/DX = 0.0 ! ! D34 D(71,2,27,29) -21.8503 -DE/DX = 0.0 ! ! D35 D(71,2,27,30) -143.5594 -DE/DX = 0.0 ! ! D36 D(17,2,71,1) -68.8538 -DE/DX = 0.0 ! ! D37 D(17,2,71,3) -8.4279 -DE/DX = 0.0 ! ! D38 D(17,2,71,4) 176.8957 -DE/DX = 0.0 ! ! D39 D(17,2,71,5) 77.9149 -DE/DX = 0.0 ! ! D40 D(17,2,71,74) -96.6719 -DE/DX = 0.0 ! ! D41 D(24,2,71,1) 174.5907 -DE/DX = 0.0 ! ! D42 D(24,2,71,3) -124.9833 -DE/DX = 0.0 ! ! D43 D(24,2,71,4) 60.3402 -DE/DX = 0.0 ! ! D44 D(24,2,71,5) -38.6406 -DE/DX = 0.0 ! ! D45 D(24,2,71,74) 146.7726 -DE/DX = 0.0 ! ! D46 D(27,2,71,1) 54.1907 -DE/DX = 0.0 ! ! D47 D(27,2,71,3) 114.6167 -DE/DX = 0.0 ! ! D48 D(27,2,71,4) -60.0597 -DE/DX = 0.0 ! ! D49 D(27,2,71,5) -159.0406 -DE/DX = 0.0 ! ! D50 D(27,2,71,74) 26.3726 -DE/DX = 0.0 ! ! D51 D(44,3,18,17) 162.5834 -DE/DX = 0.0 ! ! D52 D(44,3,18,37) -81.0776 -DE/DX = 0.0 ! ! D53 D(44,3,18,38) 34.4334 -DE/DX = 0.0 ! ! D54 D(47,3,18,17) -78.218 -DE/DX = 0.0 ! ! D55 D(47,3,18,37) 38.121 -DE/DX = 0.0 ! ! D56 D(47,3,18,38) 153.632 -DE/DX = 0.0 ! ! D57 D(71,3,18,17) 40.0056 -DE/DX = 0.0 ! ! D58 D(71,3,18,37) 156.3445 -DE/DX = 0.0 ! ! D59 D(71,3,18,38) -88.1445 -DE/DX = 0.0 ! ! D60 D(18,3,44,41) -24.0512 -DE/DX = 0.0 ! ! D61 D(18,3,44,45) 94.9805 -DE/DX = 0.0 ! ! D62 D(18,3,44,46) -147.94 -DE/DX = 0.0 ! ! D63 D(47,3,44,41) -142.6136 -DE/DX = 0.0 ! ! D64 D(47,3,44,45) -23.5819 -DE/DX = 0.0 ! ! D65 D(47,3,44,46) 93.4976 -DE/DX = 0.0 ! ! D66 D(71,3,44,41) 94.7869 -DE/DX = 0.0 ! ! D67 D(71,3,44,45) -146.1814 -DE/DX = 0.0 ! ! D68 D(71,3,44,46) -29.1019 -DE/DX = 0.0 ! ! D69 D(18,3,47,48) -69.8499 -DE/DX = 0.0 ! ! D70 D(18,3,47,49) 45.9125 -DE/DX = 0.0 ! ! D71 D(18,3,47,50) 165.3299 -DE/DX = 0.0 ! ! D72 D(44,3,47,48) 46.7917 -DE/DX = 0.0 ! ! D73 D(44,3,47,49) 162.5541 -DE/DX = 0.0 ! ! D74 D(44,3,47,50) -78.0285 -DE/DX = 0.0 ! ! D75 D(71,3,47,48) 172.3457 -DE/DX = 0.0 ! ! D76 D(71,3,47,49) -71.8919 -DE/DX = 0.0 ! ! D77 D(71,3,47,50) 47.5255 -DE/DX = 0.0 ! ! D78 D(18,3,71,1) 148.8622 -DE/DX = 0.0 ! ! D79 D(18,3,71,2) -17.6706 -DE/DX = 0.0 ! ! D80 D(18,3,71,5) -114.0936 -DE/DX = 0.0 ! ! D81 D(18,3,71,74) 69.9055 -DE/DX = 0.0 ! ! D82 D(44,3,71,1) 31.031 -DE/DX = 0.0 ! ! D83 D(44,3,71,2) -135.5018 -DE/DX = 0.0 ! ! D84 D(44,3,71,5) 128.0753 -DE/DX = 0.0 ! ! D85 D(44,3,71,74) -47.9257 -DE/DX = 0.0 ! ! D86 D(47,3,71,1) -92.4742 -DE/DX = 0.0 ! ! D87 D(47,3,71,2) 100.993 -DE/DX = 0.0 ! ! D88 D(47,3,71,5) 4.5701 -DE/DX = 0.0 ! ! D89 D(47,3,71,74) -171.4308 -DE/DX = 0.0 ! ! D90 D(71,4,6,7) -165.1196 -DE/DX = 0.0 ! ! D91 D(71,4,6,13) 16.6375 -DE/DX = 0.0 ! ! D92 D(6,4,71,1) 153.3469 -DE/DX = 0.0 ! ! D93 D(6,4,71,2) -40.9847 -DE/DX = 0.0 ! ! D94 D(6,4,71,5) 54.355 -DE/DX = 0.0 ! ! D95 D(6,4,71,74) -128.4236 -DE/DX = 0.0 ! ! D96 D(71,5,57,50) 65.2953 -DE/DX = 0.0 ! ! D97 D(71,5,57,56) -113.7999 -DE/DX = 0.0 ! ! D98 D(57,5,71,1) 32.4835 -DE/DX = 0.0 ! ! D99 D(57,5,71,2) -139.0204 -DE/DX = 0.0 ! ! D100 D(57,5,71,3) -59.8302 -DE/DX = 0.0 ! ! D101 D(57,5,71,4) 133.7296 -DE/DX = 0.0 ! ! D102 D(4,6,7,8) -178.5521 -DE/DX = 0.0 ! ! D103 D(4,6,7,14) 1.6933 -DE/DX = 0.0 ! ! D104 D(13,6,7,8) -0.2377 -DE/DX = 0.0 ! ! D105 D(13,6,7,14) -179.9924 -DE/DX = 0.0 ! ! D106 D(4,6,13,11) 177.6893 -DE/DX = 0.0 ! ! D107 D(4,6,13,24) -3.5124 -DE/DX = 0.0 ! ! D108 D(7,6,13,11) -0.5499 -DE/DX = 0.0 ! ! D109 D(7,6,13,24) 178.2484 -DE/DX = 0.0 ! ! D110 D(6,7,8,9) -179.7633 -DE/DX = 0.0 ! ! D111 D(6,7,8,10) 0.4138 -DE/DX = 0.0 ! ! D112 D(14,7,8,9) -0.0165 -DE/DX = 0.0 ! ! D113 D(14,7,8,10) -179.8393 -DE/DX = 0.0 ! ! D114 D(6,7,14,15) -59.4895 -DE/DX = 0.0 ! ! D115 D(6,7,14,16) 179.6495 -DE/DX = 0.0 ! ! D116 D(6,7,14,19) 58.8411 -DE/DX = 0.0 ! ! D117 D(8,7,14,15) 120.7614 -DE/DX = 0.0 ! ! D118 D(8,7,14,16) -0.0997 -DE/DX = 0.0 ! ! D119 D(8,7,14,19) -120.9081 -DE/DX = 0.0 ! ! D120 D(7,8,10,11) 0.209 -DE/DX = 0.0 ! ! D121 D(7,8,10,20) -179.1564 -DE/DX = 0.0 ! ! D122 D(9,8,10,11) -179.6131 -DE/DX = 0.0 ! ! D123 D(9,8,10,20) 1.0215 -DE/DX = 0.0 ! ! D124 D(8,10,11,12) 179.1276 -DE/DX = 0.0 ! ! D125 D(8,10,11,13) -1.0322 -DE/DX = 0.0 ! ! D126 D(20,10,11,12) -1.51 -DE/DX = 0.0 ! ! D127 D(20,10,11,13) 178.3302 -DE/DX = 0.0 ! ! D128 D(8,10,20,21) 79.8978 -DE/DX = 0.0 ! ! D129 D(8,10,20,22) -39.7652 -DE/DX = 0.0 ! ! D130 D(8,10,20,23) -160.237 -DE/DX = 0.0 ! ! D131 D(11,10,20,21) -99.4409 -DE/DX = 0.0 ! ! D132 D(11,10,20,22) 140.8961 -DE/DX = 0.0 ! ! D133 D(11,10,20,23) 20.4243 -DE/DX = 0.0 ! ! D134 D(10,11,13,6) 1.2177 -DE/DX = 0.0 ! ! D135 D(10,11,13,24) -177.6149 -DE/DX = 0.0 ! ! D136 D(12,11,13,6) -178.941 -DE/DX = 0.0 ! ! D137 D(12,11,13,24) 2.2265 -DE/DX = 0.0 ! ! D138 D(6,13,24,2) 37.3074 -DE/DX = 0.0 ! ! D139 D(6,13,24,25) -81.9954 -DE/DX = 0.0 ! ! D140 D(6,13,24,26) 159.1792 -DE/DX = 0.0 ! ! D141 D(11,13,24,2) -143.8818 -DE/DX = 0.0 ! ! D142 D(11,13,24,25) 96.8154 -DE/DX = 0.0 ! ! D143 D(11,13,24,26) -22.01 -DE/DX = 0.0 ! ! D144 D(2,17,18,3) -49.7412 -DE/DX = 0.0 ! ! D145 D(2,17,18,37) -167.3546 -DE/DX = 0.0 ! ! D146 D(2,17,18,38) 70.7109 -DE/DX = 0.0 ! ! D147 D(33,17,18,3) -170.3893 -DE/DX = 0.0 ! ! D148 D(33,17,18,37) 71.9974 -DE/DX = 0.0 ! ! D149 D(33,17,18,38) -49.9371 -DE/DX = 0.0 ! ! D150 D(36,17,18,3) 67.3276 -DE/DX = 0.0 ! ! D151 D(36,17,18,37) -50.2857 -DE/DX = 0.0 ! ! D152 D(36,17,18,38) -172.2202 -DE/DX = 0.0 ! ! D153 D(2,17,33,30) -29.2425 -DE/DX = 0.0 ! ! D154 D(2,17,33,34) 89.6453 -DE/DX = 0.0 ! ! D155 D(2,17,33,35) -151.8615 -DE/DX = 0.0 ! ! D156 D(18,17,33,30) 94.3127 -DE/DX = 0.0 ! ! D157 D(18,17,33,34) -146.7994 -DE/DX = 0.0 ! ! D158 D(18,17,33,35) -28.3062 -DE/DX = 0.0 ! ! D159 D(36,17,33,30) -144.8912 -DE/DX = 0.0 ! ! D160 D(36,17,33,34) -26.0033 -DE/DX = 0.0 ! ! D161 D(36,17,33,35) 92.4899 -DE/DX = 0.0 ! ! D162 D(3,18,38,39) 87.4033 -DE/DX = 0.0 ! ! D163 D(3,18,38,40) -152.5338 -DE/DX = 0.0 ! ! D164 D(3,18,38,41) -31.0141 -DE/DX = 0.0 ! ! D165 D(17,18,38,39) -35.3669 -DE/DX = 0.0 ! ! D166 D(17,18,38,40) 84.696 -DE/DX = 0.0 ! ! D167 D(17,18,38,41) -153.7843 -DE/DX = 0.0 ! ! D168 D(37,18,38,39) -156.6154 -DE/DX = 0.0 ! ! D169 D(37,18,38,40) -36.5524 -DE/DX = 0.0 ! ! D170 D(37,18,38,41) 84.9673 -DE/DX = 0.0 ! ! D171 D(2,27,29,74) 4.4039 -DE/DX = 0.0 ! ! D172 D(28,27,29,74) -112.5774 -DE/DX = 0.0 ! ! D173 D(30,27,29,74) 123.7609 -DE/DX = 0.0 ! ! D174 D(2,27,30,31) -121.4886 -DE/DX = 0.0 ! ! D175 D(2,27,30,32) 119.5972 -DE/DX = 0.0 ! ! D176 D(2,27,30,33) -0.4972 -DE/DX = 0.0 ! ! D177 D(28,27,30,31) -2.1704 -DE/DX = 0.0 ! ! D178 D(28,27,30,32) -121.0846 -DE/DX = 0.0 ! ! D179 D(28,27,30,33) 118.821 -DE/DX = 0.0 ! ! D180 D(29,27,30,31) 118.4702 -DE/DX = 0.0 ! ! D181 D(29,27,30,32) -0.444 -DE/DX = 0.0 ! ! D182 D(29,27,30,33) -120.5384 -DE/DX = 0.0 ! ! D183 D(27,29,74,71) 13.1447 -DE/DX = 0.0 ! ! D184 D(27,29,74,73) 144.4406 -DE/DX = 0.0 ! ! D185 D(27,30,33,17) 17.8597 -DE/DX = 0.0 ! ! D186 D(27,30,33,34) -100.3609 -DE/DX = 0.0 ! ! D187 D(27,30,33,35) 139.7517 -DE/DX = 0.0 ! ! D188 D(31,30,33,17) 139.0517 -DE/DX = 0.0 ! ! D189 D(31,30,33,34) 20.8311 -DE/DX = 0.0 ! ! D190 D(31,30,33,35) -99.0562 -DE/DX = 0.0 ! ! D191 D(32,30,33,17) -101.777 -DE/DX = 0.0 ! ! D192 D(32,30,33,34) 140.0024 -DE/DX = 0.0 ! ! D193 D(32,30,33,35) 20.115 -DE/DX = 0.0 ! ! D194 D(18,38,41,42) 137.6252 -DE/DX = 0.0 ! ! D195 D(18,38,41,43) -103.2801 -DE/DX = 0.0 ! ! D196 D(18,38,41,44) 16.1181 -DE/DX = 0.0 ! ! D197 D(39,38,41,42) 18.1915 -DE/DX = 0.0 ! ! D198 D(39,38,41,43) 137.2862 -DE/DX = 0.0 ! ! D199 D(39,38,41,44) -103.3155 -DE/DX = 0.0 ! ! D200 D(40,38,41,42) -102.0446 -DE/DX = 0.0 ! ! D201 D(40,38,41,43) 17.0501 -DE/DX = 0.0 ! ! D202 D(40,38,41,44) 136.4483 -DE/DX = 0.0 ! ! D203 D(38,41,44,3) 4.3427 -DE/DX = 0.0 ! ! D204 D(38,41,44,45) -113.8994 -DE/DX = 0.0 ! ! D205 D(38,41,44,46) 124.7824 -DE/DX = 0.0 ! ! D206 D(42,41,44,3) -116.8217 -DE/DX = 0.0 ! ! D207 D(42,41,44,45) 124.9362 -DE/DX = 0.0 ! ! D208 D(42,41,44,46) 3.618 -DE/DX = 0.0 ! ! D209 D(43,41,44,3) 124.4838 -DE/DX = 0.0 ! ! D210 D(43,41,44,45) 6.2417 -DE/DX = 0.0 ! ! D211 D(43,41,44,46) -115.0765 -DE/DX = 0.0 ! ! D212 D(3,47,50,51) 119.6294 -DE/DX = 0.0 ! ! D213 D(3,47,50,57) -63.3024 -DE/DX = 0.0 ! ! D214 D(48,47,50,51) -3.7287 -DE/DX = 0.0 ! ! D215 D(48,47,50,57) 173.3395 -DE/DX = 0.0 ! ! D216 D(49,47,50,51) -121.3963 -DE/DX = 0.0 ! ! D217 D(49,47,50,57) 55.6719 -DE/DX = 0.0 ! ! D218 D(47,50,51,52) -3.1165 -DE/DX = 0.0 ! ! D219 D(47,50,51,53) 176.4657 -DE/DX = 0.0 ! ! D220 D(57,50,51,52) 179.946 -DE/DX = 0.0 ! ! D221 D(57,50,51,53) -0.4718 -DE/DX = 0.0 ! ! D222 D(47,50,57,5) 4.3543 -DE/DX = 0.0 ! ! D223 D(47,50,57,56) -176.5354 -DE/DX = 0.0 ! ! D224 D(51,50,57,5) -178.4817 -DE/DX = 0.0 ! ! D225 D(51,50,57,56) 0.6286 -DE/DX = 0.0 ! ! D226 D(50,51,53,54) -0.113 -DE/DX = 0.0 ! ! D227 D(50,51,53,58) -179.8229 -DE/DX = 0.0 ! ! D228 D(52,51,53,54) 179.467 -DE/DX = 0.0 ! ! D229 D(52,51,53,58) -0.2429 -DE/DX = 0.0 ! ! D230 D(51,53,54,55) 179.8001 -DE/DX = 0.0 ! ! D231 D(51,53,54,56) 0.56 -DE/DX = 0.0 ! ! D232 D(58,53,54,55) -0.4869 -DE/DX = 0.0 ! ! D233 D(58,53,54,56) -179.7269 -DE/DX = 0.0 ! ! D234 D(51,53,58,59) 118.0283 -DE/DX = 0.0 ! ! D235 D(51,53,58,60) -2.26 -DE/DX = 0.0 ! ! D236 D(51,53,58,61) -122.4381 -DE/DX = 0.0 ! ! D237 D(54,53,58,59) -61.6739 -DE/DX = 0.0 ! ! D238 D(54,53,58,60) 178.0378 -DE/DX = 0.0 ! ! D239 D(54,53,58,61) 57.8596 -DE/DX = 0.0 ! ! D240 D(53,54,56,57) -0.4048 -DE/DX = 0.0 ! ! D241 D(53,54,56,62) 177.8152 -DE/DX = 0.0 ! ! D242 D(55,54,56,57) -179.647 -DE/DX = 0.0 ! ! D243 D(55,54,56,62) -1.427 -DE/DX = 0.0 ! ! D244 D(54,56,57,5) 178.89 -DE/DX = 0.0 ! ! D245 D(54,56,57,50) -0.1961 -DE/DX = 0.0 ! ! D246 D(62,56,57,5) 0.6098 -DE/DX = 0.0 ! ! D247 D(62,56,57,50) -178.4764 -DE/DX = 0.0 ! ! D248 D(54,56,62,63) -118.8896 -DE/DX = 0.0 ! ! D249 D(54,56,62,64) 122.9075 -DE/DX = 0.0 ! ! D250 D(54,56,62,65) 1.7766 -DE/DX = 0.0 ! ! D251 D(57,56,62,63) 59.3144 -DE/DX = 0.0 ! ! D252 D(57,56,62,64) -58.8884 -DE/DX = 0.0 ! ! D253 D(57,56,62,65) 179.9807 -DE/DX = 0.0 ! ! D254 D(1,66,67,68) -59.9779 -DE/DX = 0.0 ! ! D255 D(1,66,67,69) 58.0743 -DE/DX = 0.0 ! ! D256 D(1,66,67,70) -179.8604 -DE/DX = 0.0 ! ! D257 D(72,66,67,68) 64.3765 -DE/DX = 0.0 ! ! D258 D(72,66,67,69) -177.5714 -DE/DX = 0.0 ! ! D259 D(72,66,67,70) -55.506 -DE/DX = 0.0 ! ! D260 D(73,66,67,68) -179.6646 -DE/DX = 0.0 ! ! D261 D(73,66,67,69) -61.6125 -DE/DX = 0.0 ! ! D262 D(73,66,67,70) 60.4529 -DE/DX = 0.0 ! ! D263 D(1,66,73,74) -6.2365 -DE/DX = 0.0 ! ! D264 D(1,66,73,75) 173.2595 -DE/DX = 0.0 ! ! D265 D(67,66,73,74) 117.2537 -DE/DX = 0.0 ! ! D266 D(67,66,73,75) -63.2503 -DE/DX = 0.0 ! ! D267 D(72,66,73,74) -125.3438 -DE/DX = 0.0 ! ! D268 D(72,66,73,75) 54.1522 -DE/DX = 0.0 ! ! D269 D(1,71,74,29) 171.4761 -DE/DX = 0.0 ! ! D270 D(1,71,74,73) 15.5321 -DE/DX = 0.0 ! ! D271 D(2,71,74,29) -15.828 -DE/DX = 0.0 ! ! D272 D(2,71,74,73) -171.7719 -DE/DX = 0.0 ! ! D273 D(3,71,74,29) -95.4362 -DE/DX = 0.0 ! ! D274 D(3,71,74,73) 108.6199 -DE/DX = 0.0 ! ! D275 D(4,71,74,29) 70.6983 -DE/DX = 0.0 ! ! D276 D(4,71,74,73) -85.2457 -DE/DX = 0.0 ! ! D277 D(66,73,74,29) -135.5719 -DE/DX = 0.0 ! ! D278 D(66,73,74,71) -8.4209 -DE/DX = 0.0 ! ! D279 D(75,73,74,29) 44.955 -DE/DX = 0.0 ! ! D280 D(75,73,74,71) 172.1061 -DE/DX = 0.0 ! ! D281 D(66,73,75,76) 178.966 -DE/DX = 0.0 ! ! D282 D(74,73,75,76) -1.5557 -DE/DX = 0.0 ! ! D283 D(73,75,76,77) 60.0377 -DE/DX = 0.0 ! ! D284 D(73,75,76,78) 179.4211 -DE/DX = 0.0 ! ! D285 D(73,75,76,79) -61.1946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 78 1.522 Angstoms. Leave Link 103 at Sat May 16 06:05:15 2015, MaxMem= 5426380800 cpu: 6.3 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.27D-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 8 0 -1.327636 -0.122119 1.584719 2 7 0 1.094022 0.960957 -1.332787 3 7 0 -1.704626 1.275264 -1.014343 4 8 0 1.360517 -0.511342 0.956622 5 8 0 -0.654525 -1.358878 -0.754571 6 6 0 2.435549 -1.048829 0.402042 7 6 0 3.348856 -1.740584 1.231410 8 6 0 4.499757 -2.287394 0.678092 9 1 0 5.189921 -2.820147 1.331327 10 6 0 4.803455 -2.174687 -0.683155 11 6 0 3.902775 -1.480620 -1.483604 12 1 0 4.115422 -1.361510 -2.545747 13 6 0 2.724802 -0.929217 -0.972080 14 6 0 3.038387 -1.867381 2.697654 15 1 0 2.944883 -0.882010 3.170313 16 1 0 3.820114 -2.427948 3.219992 17 6 0 0.299753 1.626094 -2.405115 18 6 0 -0.978668 2.261907 -1.849994 19 1 0 2.081208 -2.378907 2.853133 20 6 0 6.053226 -2.796471 -1.257214 21 1 0 5.923073 -3.872181 -1.430760 22 1 0 6.906118 -2.679004 -0.579535 23 1 0 6.320057 -2.340072 -2.216118 24 6 0 1.777165 -0.239211 -1.920466 25 1 0 0.981573 -0.924694 -2.225663 26 1 0 2.329976 0.070352 -2.818176 27 6 0 2.129647 1.958970 -0.898849 28 1 0 3.068553 1.427812 -0.737209 29 1 0 1.834137 2.386649 0.055658 30 6 0 2.243248 3.035123 -1.998110 31 1 0 3.259895 3.098635 -2.393735 32 1 0 1.993530 4.019803 -1.593194 33 6 0 1.245880 2.619023 -3.090929 34 1 0 1.763550 2.123512 -3.917510 35 1 0 0.703047 3.468056 -3.516245 36 1 0 -0.002143 0.847752 -3.109860 37 1 0 -1.606936 2.520976 -2.718584 38 6 0 -0.846110 3.509600 -0.970779 39 1 0 0.048332 3.464019 -0.351860 40 1 0 -0.784354 4.412354 -1.584020 41 6 0 -2.099652 3.485174 -0.078097 42 1 0 -1.855202 3.747994 0.954503 43 1 0 -2.844297 4.207142 -0.423638 44 6 0 -2.662093 2.054709 -0.185266 45 1 0 -3.637939 2.068470 -0.685911 46 1 0 -2.789566 1.549939 0.772481 47 6 0 -2.438172 0.321547 -1.897331 48 1 0 -3.267636 0.859622 -2.378304 49 1 0 -1.743967 0.014931 -2.684513 50 6 0 -2.922847 -0.914996 -1.206323 51 6 0 -4.266145 -1.274554 -1.123696 52 1 0 -5.023560 -0.608468 -1.535772 53 6 0 -4.647351 -2.476013 -0.529743 54 6 0 -3.638264 -3.305580 -0.023937 55 1 0 -3.920294 -4.247076 0.446519 56 6 0 -2.287925 -2.971344 -0.082660 57 6 0 -1.929223 -1.752048 -0.683853 58 6 0 -6.097416 -2.885627 -0.433893 59 1 0 -6.290287 -3.814504 -0.984172 60 1 0 -6.757123 -2.113720 -0.843133 61 1 0 -6.395129 -3.060441 0.606830 62 6 0 -1.213316 -3.843806 0.504804 63 1 0 -0.669070 -3.304669 1.289079 64 1 0 -0.473024 -4.127631 -0.251675 65 1 0 -1.635816 -4.756450 0.936993 66 6 0 -1.147578 0.553714 2.761800 67 6 0 -0.475027 -0.294043 3.851414 68 1 0 -1.110811 -1.161670 4.047164 69 1 0 0.494705 -0.647110 3.489613 70 1 0 -0.344712 0.267603 4.782311 71 13 0 -0.172698 0.116304 0.197086 72 1 0 -2.105113 0.939249 3.157325 73 6 0 -0.298011 1.771902 2.445171 74 8 0 0.167897 1.901050 1.317969 75 8 0 -0.101211 2.651831 3.393464 76 6 0 0.724619 3.784730 3.077617 77 1 0 0.285142 4.348900 2.252059 78 1 0 0.748643 4.384785 3.984872 79 1 0 1.728164 3.449270 2.807891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244056 0.0922944 0.0797870 Leave Link 202 at Sat May 16 06:05:16 2015, MaxMem= 5426380800 cpu: 0.0 (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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.14873 -19.32698 -19.27523 -19.18951 -19.18846 Alpha occ. eigenvalues -- -19.17835 -14.46810 -14.46200 -10.44953 -10.36195 Alpha occ. eigenvalues -- -10.34823 -10.33804 -10.33786 -10.32605 -10.32187 Alpha occ. eigenvalues -- -10.31967 -10.31852 -10.31816 -10.31580 -10.30133 Alpha occ. eigenvalues -- -10.29916 -10.29736 -10.29731 -10.27924 -10.27784 Alpha occ. eigenvalues -- -10.27752 -10.27545 -10.27496 -10.27474 -10.27368 Alpha occ. eigenvalues -- -10.27338 -10.27227 -10.27197 -10.27151 -10.27089 Alpha occ. eigenvalues -- -10.27013 -10.26561 -10.25995 -4.21538 -2.75595 Alpha occ. eigenvalues -- -2.75510 -2.75452 -1.25537 -1.16400 -1.09143 Alpha occ. eigenvalues -- -1.08130 -1.06781 -1.06553 -1.04422 -0.93550 Alpha occ. eigenvalues -- -0.93334 -0.90734 -0.89377 -0.87762 -0.86900 Alpha occ. eigenvalues -- -0.85685 -0.85385 -0.84766 -0.84460 -0.82391 Alpha occ. eigenvalues -- -0.81616 -0.78290 -0.77749 -0.76102 -0.75705 Alpha occ. eigenvalues -- -0.74632 -0.74062 -0.73470 -0.71201 -0.69970 Alpha occ. eigenvalues -- -0.68671 -0.67990 -0.66558 -0.65990 -0.65543 Alpha occ. eigenvalues -- -0.64235 -0.63780 -0.63152 -0.62687 -0.60681 Alpha occ. eigenvalues -- -0.60349 -0.59611 -0.58720 -0.57738 -0.56723 Alpha occ. eigenvalues -- -0.56414 -0.55967 -0.55518 -0.54566 -0.54100 Alpha occ. eigenvalues -- -0.53833 -0.53328 -0.52452 -0.51777 -0.51521 Alpha occ. eigenvalues -- -0.51437 -0.50411 -0.49907 -0.49651 -0.49261 Alpha occ. eigenvalues -- -0.49073 -0.48583 -0.48279 -0.48156 -0.47987 Alpha occ. eigenvalues -- -0.47829 -0.47681 -0.47306 -0.47179 -0.46849 Alpha occ. eigenvalues -- -0.46578 -0.46319 -0.46193 -0.45656 -0.45160 Alpha occ. eigenvalues -- -0.44831 -0.44524 -0.44143 -0.43868 -0.43622 Alpha occ. eigenvalues -- -0.43455 -0.43177 -0.42667 -0.42231 -0.42168 Alpha occ. eigenvalues -- -0.41596 -0.41147 -0.40912 -0.40706 -0.40419 Alpha occ. eigenvalues -- -0.40294 -0.39712 -0.38890 -0.38008 -0.37833 Alpha occ. eigenvalues -- -0.36756 -0.35119 -0.33345 -0.32624 -0.32074 Alpha occ. eigenvalues -- -0.29735 -0.29671 -0.25797 -0.25182 Alpha virt. eigenvalues -- 0.05331 0.07967 0.08432 0.08598 0.08987 Alpha virt. eigenvalues -- 0.09495 0.09733 0.10097 0.10654 0.14004 Alpha virt. eigenvalues -- 0.14950 0.15499 0.15827 0.16303 0.17770 Alpha virt. eigenvalues -- 0.18137 0.18306 0.18724 0.19041 0.19471 Alpha virt. eigenvalues -- 0.19895 0.20014 0.20784 0.21085 0.21119 Alpha virt. eigenvalues -- 0.21515 0.21849 0.22129 0.22411 0.22481 Alpha virt. eigenvalues -- 0.22724 0.22916 0.23268 0.23492 0.23752 Alpha virt. eigenvalues -- 0.23993 0.24249 0.24497 0.24658 0.25138 Alpha virt. eigenvalues -- 0.25461 0.26213 0.26361 0.26635 0.26749 Alpha virt. eigenvalues -- 0.27134 0.27456 0.27627 0.27961 0.28286 Alpha virt. eigenvalues -- 0.28546 0.28871 0.29001 0.29235 0.29596 Alpha virt. eigenvalues -- 0.29911 0.30327 0.30698 0.30848 0.31162 Alpha virt. eigenvalues -- 0.31824 0.31971 0.32166 0.32580 0.33038 Alpha virt. eigenvalues -- 0.33160 0.33307 0.33520 0.34249 0.34300 Alpha virt. eigenvalues -- 0.34782 0.35179 0.35353 0.35471 0.36079 Alpha virt. eigenvalues -- 0.36235 0.36426 0.36823 0.37004 0.37717 Alpha virt. eigenvalues -- 0.37857 0.38683 0.38883 0.39481 0.39622 Alpha virt. eigenvalues -- 0.40306 0.40602 0.41300 0.41534 0.42034 Alpha virt. eigenvalues -- 0.42250 0.42737 0.43344 0.44247 0.44477 Alpha virt. eigenvalues -- 0.45089 0.45624 0.45734 0.46243 0.46636 Alpha virt. eigenvalues -- 0.47201 0.47924 0.48314 0.48707 0.48778 Alpha virt. eigenvalues -- 0.49100 0.49583 0.49747 0.50478 0.50962 Alpha virt. eigenvalues -- 0.51546 0.52391 0.53011 0.53334 0.53923 Alpha virt. eigenvalues -- 0.54690 0.54860 0.56317 0.56725 0.58250 Alpha virt. eigenvalues -- 0.58724 0.59525 0.60339 0.61687 0.62231 Alpha virt. eigenvalues -- 0.63325 0.63754 0.64153 0.64687 0.64948 Alpha virt. eigenvalues -- 0.65925 0.66158 0.66935 0.67087 0.67773 Alpha virt. eigenvalues -- 0.68026 0.68309 0.68601 0.69082 0.69790 Alpha virt. eigenvalues -- 0.70145 0.70577 0.70857 0.71335 0.71887 Alpha virt. eigenvalues -- 0.72321 0.72435 0.72808 0.73421 0.73734 Alpha virt. eigenvalues -- 0.74138 0.74498 0.75037 0.75617 0.75854 Alpha virt. eigenvalues -- 0.76232 0.76724 0.78181 0.78215 0.78838 Alpha virt. eigenvalues -- 0.79668 0.80309 0.80713 0.81250 0.81380 Alpha virt. eigenvalues -- 0.82548 0.82882 0.83291 0.83717 0.84005 Alpha virt. eigenvalues -- 0.85067 0.85544 0.86059 0.86192 0.86993 Alpha virt. eigenvalues -- 0.87353 0.87751 0.88218 0.88460 0.88839 Alpha virt. eigenvalues -- 0.89672 0.89983 0.90397 0.90883 0.91073 Alpha virt. eigenvalues -- 0.91711 0.92022 0.93090 0.93412 0.93526 Alpha virt. eigenvalues -- 0.93929 0.94424 0.94857 0.95153 0.95286 Alpha virt. eigenvalues -- 0.95506 0.96113 0.96304 0.96528 0.96965 Alpha virt. eigenvalues -- 0.97092 0.97394 0.97685 0.97891 0.98277 Alpha virt. eigenvalues -- 0.98583 0.98725 0.99160 0.99542 1.00023 Alpha virt. eigenvalues -- 1.00355 1.00832 1.01232 1.01548 1.02459 Alpha virt. eigenvalues -- 1.02661 1.02856 1.03327 1.03584 1.04008 Alpha virt. eigenvalues -- 1.04232 1.04729 1.05166 1.05426 1.06212 Alpha virt. eigenvalues -- 1.06419 1.06464 1.06768 1.07125 1.07287 Alpha virt. eigenvalues -- 1.07794 1.08334 1.08486 1.08812 1.09512 Alpha virt. eigenvalues -- 1.09945 1.10361 1.11113 1.11460 1.11819 Alpha virt. eigenvalues -- 1.12423 1.12635 1.13593 1.14244 1.14932 Alpha virt. eigenvalues -- 1.15549 1.16341 1.16702 1.17643 1.18213 Alpha virt. eigenvalues -- 1.19067 1.19696 1.20713 1.20848 1.21523 Alpha virt. eigenvalues -- 1.22582 1.22848 1.24393 1.24634 1.25534 Alpha virt. eigenvalues -- 1.25760 1.26521 1.27008 1.27305 1.27933 Alpha virt. eigenvalues -- 1.28683 1.30084 1.30885 1.31349 1.32060 Alpha virt. eigenvalues -- 1.32393 1.32798 1.34119 1.34351 1.35652 Alpha virt. eigenvalues -- 1.36179 1.36976 1.38084 1.38497 1.39215 Alpha virt. eigenvalues -- 1.39863 1.41326 1.41527 1.42482 1.42942 Alpha virt. eigenvalues -- 1.44382 1.45098 1.45946 1.47611 1.48001 Alpha virt. eigenvalues -- 1.48637 1.49219 1.50183 1.50449 1.51005 Alpha virt. eigenvalues -- 1.51719 1.52304 1.53069 1.55314 1.56154 Alpha virt. eigenvalues -- 1.56494 1.57035 1.58102 1.59588 1.60145 Alpha virt. eigenvalues -- 1.60413 1.61112 1.61278 1.63389 1.63575 Alpha virt. eigenvalues -- 1.64190 1.65493 1.66121 1.67067 1.67919 Alpha virt. eigenvalues -- 1.68548 1.68979 1.70424 1.72135 1.72352 Alpha virt. eigenvalues -- 1.74789 1.75203 1.76631 1.77802 1.77948 Alpha virt. eigenvalues -- 1.78504 1.80256 1.80456 1.82182 1.82768 Alpha virt. eigenvalues -- 1.84378 1.84860 1.85783 1.87817 1.88100 Alpha virt. eigenvalues -- 1.88326 1.89114 1.90563 1.91211 1.91766 Alpha virt. eigenvalues -- 1.92725 1.93265 1.93730 1.94361 1.94655 Alpha virt. eigenvalues -- 1.95216 1.95814 1.96506 1.96688 1.97613 Alpha virt. eigenvalues -- 1.98311 1.98542 1.99118 1.99574 1.99879 Alpha virt. eigenvalues -- 2.00235 2.00943 2.01148 2.01502 2.01575 Alpha virt. eigenvalues -- 2.01836 2.02090 2.02406 2.02516 2.02975 Alpha virt. eigenvalues -- 2.04334 2.05020 2.06135 2.07461 2.08333 Alpha virt. eigenvalues -- 2.09036 2.09263 2.09876 2.10555 2.11152 Alpha virt. eigenvalues -- 2.11651 2.12357 2.13001 2.13821 2.15227 Alpha virt. eigenvalues -- 2.16493 2.16886 2.18147 2.18208 2.19090 Alpha virt. eigenvalues -- 2.20381 2.20856 2.21050 2.22132 2.22731 Alpha virt. eigenvalues -- 2.23772 2.24114 2.24402 2.24821 2.25344 Alpha virt. eigenvalues -- 2.25550 2.26385 2.26732 2.28254 2.28967 Alpha virt. eigenvalues -- 2.29306 2.29563 2.30583 2.30721 2.31537 Alpha virt. eigenvalues -- 2.32125 2.32725 2.33480 2.34037 2.36065 Alpha virt. eigenvalues -- 2.36400 2.36901 2.37938 2.38618 2.38809 Alpha virt. eigenvalues -- 2.40359 2.40478 2.41688 2.41887 2.42552 Alpha virt. eigenvalues -- 2.43310 2.43798 2.44094 2.44241 2.45771 Alpha virt. eigenvalues -- 2.46023 2.46582 2.47142 2.47406 2.47858 Alpha virt. eigenvalues -- 2.48705 2.49011 2.49594 2.49971 2.50608 Alpha virt. eigenvalues -- 2.51173 2.52202 2.52652 2.54127 2.54443 Alpha virt. eigenvalues -- 2.56880 2.57811 2.58432 2.60532 2.62429 Alpha virt. eigenvalues -- 2.63742 2.64569 2.66403 2.68173 2.70674 Alpha virt. eigenvalues -- 2.72184 2.73148 2.74482 2.75461 2.76270 Alpha virt. eigenvalues -- 2.76855 2.77945 2.78631 2.80519 2.81768 Alpha virt. eigenvalues -- 2.82186 2.84430 2.85008 2.87083 2.87791 Alpha virt. eigenvalues -- 2.89371 2.89729 2.92185 2.92809 2.93949 Alpha virt. eigenvalues -- 2.95934 2.96093 2.97557 3.00072 3.00934 Alpha virt. eigenvalues -- 3.01394 3.01633 3.04194 3.06336 3.08386 Alpha virt. eigenvalues -- 3.09383 3.10459 3.11887 3.13431 3.14360 Alpha virt. eigenvalues -- 3.15807 3.16225 3.17450 3.17692 3.19302 Alpha virt. eigenvalues -- 3.20071 3.23540 3.24973 3.28937 3.30652 Alpha virt. eigenvalues -- 3.35481 3.39676 3.41025 3.47382 3.49988 Alpha virt. eigenvalues -- 3.50960 3.56348 3.60388 3.61438 3.74148 Alpha virt. eigenvalues -- 3.81681 3.92656 3.93201 3.93919 4.32728 Alpha virt. eigenvalues -- 4.35566 4.46157 4.47934 4.57144 4.58182 Alpha virt. eigenvalues -- 5.04077 5.05293 5.23470 5.24182 5.28044 Alpha virt. eigenvalues -- 5.30285 5.33297 5.35768 5.41006 5.44035 Alpha virt. eigenvalues -- 5.50294 5.54430 5.66615 5.71917 5.76203 Alpha virt. eigenvalues -- 5.80152 8.51531 8.60115 8.62522 35.64849 Alpha virt. eigenvalues -- 35.69766 50.00381 50.10918 50.18529 50.19561 Alpha virt. eigenvalues -- 50.21109 121.15406 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.818660 2 N -1.047006 3 N -0.794555 4 O -0.829584 5 O -0.909730 6 C 0.239364 7 C 0.088210 8 C -0.289208 9 H 0.147095 10 C 0.141512 11 C -0.296580 12 H 0.148457 13 C 0.080819 14 C -0.580205 15 H 0.186181 16 H 0.164937 17 C -0.005108 18 C -0.011528 19 H 0.198467 20 C -0.579449 21 H 0.180117 22 H 0.173556 23 H 0.170931 24 C -0.292811 25 H 0.301279 26 H 0.222181 27 C -0.208170 28 H 0.243288 29 H 0.251944 30 C -0.351985 31 H 0.191499 32 H 0.184873 33 C -0.342530 34 H 0.205083 35 H 0.184853 36 H 0.230900 37 H 0.217130 38 C -0.350972 39 H 0.228389 40 H 0.183283 41 C -0.359780 42 H 0.191860 43 H 0.187141 44 C -0.215299 45 H 0.212854 46 H 0.263437 47 C -0.285323 48 H 0.211655 49 H 0.239157 50 C 0.121454 51 C -0.304198 52 H 0.149972 53 C 0.143144 54 C -0.288096 55 H 0.148418 56 C 0.117727 57 C 0.225319 58 C -0.581044 59 H 0.176940 60 H 0.170828 61 H 0.177947 62 C -0.592771 63 H 0.227345 64 H 0.193786 65 H 0.163939 66 C 0.005686 67 C -0.551737 68 H 0.202307 69 H 0.228050 70 H 0.186269 71 Al 2.335051 72 H 0.183249 73 C 0.461764 74 O -0.626101 75 O -0.283469 76 C -0.365858 77 H 0.217259 78 H 0.225154 79 H 0.229698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.818660 2 N -1.047006 3 N -0.794555 4 O -0.829584 5 O -0.909730 6 C 0.239364 7 C 0.088210 8 C -0.142113 10 C 0.141512 11 C -0.148123 13 C 0.080819 14 C -0.030621 17 C 0.225792 18 C 0.205602 20 C -0.054846 24 C 0.230649 27 C 0.287062 30 C 0.024387 33 C 0.047406 38 C 0.060700 41 C 0.019221 44 C 0.260992 47 C 0.165489 50 C 0.121454 51 C -0.154226 53 C 0.143144 54 C -0.139677 56 C 0.117727 57 C 0.225319 58 C -0.055330 62 C -0.007701 66 C 0.188935 67 C 0.064890 71 Al 2.335051 73 C 0.461764 74 O -0.626101 75 O -0.283469 76 C 0.306253 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 16451.3048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3613 Y= 11.2273 Z= -1.9062 Tot= 11.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -229.2346 YY= -208.4050 ZZ= -211.7352 XY= -1.6793 XZ= 0.4883 YZ= -0.7184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7764 YY= 8.0533 ZZ= 4.7231 XY= -1.6793 XZ= 0.4883 YZ= -0.7184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2450 YYY= 133.4642 ZZZ= 19.1456 XYY= 3.1701 XXY= 31.0051 XXZ= -7.8503 XZZ= 23.4590 YZZ= 61.6756 YYZ= 49.0363 XYZ= 17.5132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10745.6041 YYYY= -6502.9943 ZZZZ= -4384.0641 XXXY= -83.7361 XXXZ= 16.8104 YYYX= 79.3698 YYYZ= 133.4495 ZZZX= -28.6085 ZZZY= 71.3762 XXYY= -2851.8533 XXZZ= -2504.8845 YYZZ= -1742.2585 XXYZ= -41.3680 YYXZ= 32.6575 ZZXY= 11.0137 N-N= 5.168797972966D+03 E-N=-1.477234252741D+04 KE= 1.886556016990D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 16 06:05:17 2015, MaxMem= 5426380800 cpu: 8.8 (Enter /apps/gaussian/g09_c01/g09/l9999.exe) 1\1\GINC-CX1-27-11-2\FOpt\RwB97XD\Gen\C30H41Al1N2O5\APBUCHAR\16-May-20 15\0\\#p opt freq=NoRaman rwb97xd gen scrf=(cpcm,solvent=toluene) geom =(nocrowd) temperature=373.15\\MDJ75\\0,1\O,-1.3233301997,-0.027783802 7,1.7134989739\N,1.1233404677,1.3924364213,-1.0335188012\N,-1.66495220 53,1.7349776222,-0.6583974641\O,1.35195829,-0.397360665,1.0218251646\O ,-0.6885205836,-0.9371617446,-0.7814922019\C,2.4107213959,-0.879797202 5,0.3906200646\C,3.3055590184,-1.7073287447,1.1082302843\C,4.439902419 5,-2.2012530961,0.4765360077\H,5.115868624,-2.8402740876,1.0436259578\ C,4.7446182775,-1.9044093867,-0.8564914445\C,3.8625106578,-1.079051432 7,-1.5452170454\H,4.0768324707,-0.8159258743,-2.5807767222\C,2.7011715 373,-0.5738937154,-0.9540904264\C,2.9938365285,-2.0328660136,2.5432204 147\H,2.9286168127,-1.1225718524,3.1516741846\H,3.7603589855,-2.683298 5325,2.9762917877\C,0.3463910635,2.2249275515,-1.9960490987\C,-0.91293 15688,2.810160365,-1.349222448\H,2.0229621643,-2.5348275503,2.62959985 68\C,5.9756668878,-2.4722803907,-1.519913112\H,5.8152343809,-3.5083731 721,-1.8439242482\H,6.8325111438,-2.4758902416,-0.8370689687\H,6.25373 29707,-1.8916012755,-2.4056256663\C,1.7717936289,0.2697828437,-1.78956 95506\H,0.9568977825,-0.3431962332,-2.1847908769\H,2.3317135187,0.6886 163241,-2.6371437081\C,2.1871035504,2.2897388365,-0.4677383166\H,3.111 0306156,1.715405816,-0.3883695127\H,1.9050782966,2.585221392,0.5394714 9\C,2.3291185219,3.5078089595,-1.4034325745\H,3.3465578185,3.599017761 7,-1.7915353708\H,2.1076272734,4.4313474446,-0.8612800733\C,1.31889176 55,3.2789666844,-2.5388654354\H,1.8212824729,2.8920676594,-3.430302876 \H,0.7993784483,4.1944567166,-2.8361892264\H,0.0218106739,1.5633554726 ,-2.8026422952\H,-1.5349958825,3.2073242962,-2.1687235793\C,-0.7442426 594,3.9159593841,-0.3022827867\H,0.1494902034,3.7582414754,0.298991853 4\H,-0.6581801484,4.8947369173,-0.7812720684\C,-1.996655113,3.79921268 5,0.5846668542\H,-1.7434250242,3.9056369929,1.642797958\H,-2.721335545 2,4.5831716325,0.3493387965\C,-2.5990262189,2.4145366693,0.2782726082\ H,-3.5748453662,2.5261789602,-0.2100119467\H,-2.7391428557,1.782334532 9,1.1552036065\C,-2.4261800443,0.9370941202,-1.6640054717\H,-3.2409875 094,1.5606977092,-2.0590712166\H,-1.7419847532,0.7266431362,-2.4905502 574\C,-2.9442128745,-0.3713997233,-1.1531947581\C,-4.2969142013,-0.702 0289967,-1.1152193484\H,-5.0360196686,0.0364542315,-1.424280363\C,-4.7 10680104,-1.9648423114,-0.6960508938\C,-3.7244331152,-2.8853276424,-0. 3188262327\H,-4.0319768481,-3.876075625,0.0145215046\C,-2.3653659604,- 2.5833474748,-0.336779247\C,-1.9736064262,-1.3012378758,-0.7604549315\ C,-6.1714868258,-2.3439479451,-0.6515226019\H,-6.3910651019,-3.1794368 572,-1.3272163264\H,-6.8099608213,-1.5038476124,-0.9432633059\H,-6.472 430386,-2.656806309,0.3553795818\C,-1.3147001977,-3.5596925204,0.11481 73954\H,-0.7544336639,-3.1527715045,0.9648040966\H,-0.5837521955,-3.75 32271686,-0.678346773\H,-1.7619088847,-4.5125905845,0.4151541656\C,-1. 1227060457,0.4685082914,2.9737116356\C,-0.4725070215,-0.5437928793,3.9 280507851\H,-1.132007899,-1.4126527801,4.0019141364\H,0.486438971,-0.8 682914382,3.5144565421\H,-0.3251634311,-0.1240923305,4.9286203871\Al,- 0.1642327495,0.3738269694,0.3675950592\H,-2.0685021017,0.8199980931,3. 4252366035\C,-0.2398837551,1.6955566178,2.8288762633\O,0.2277837994,1. 9709148385,1.7289674368\O,-0.0171574413,2.4258794267,3.8915540077\C,0. 8395537882,3.5690799603,3.7354960803\H,0.4147998602,4.2568182494,3.000 9398631\H,0.8816871234,4.0330659565,4.7187040629\H,1.8329276083,3.2479 749262,3.4153593918\\Version=EM64L-G09RevC.01\State=1-A\HF=-1895.84662 45\RMSD=9.910e-09\RMSF=4.385e-06\Dipole=0.2644539,4.473321,-0.1150975\ Quadrupole=-9.5555295,6.1466807,3.4088488,-0.8585624,0.2476701,-0.1639 176\PG=C01 [X(C30H41Al1N2O5)]\\@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Leave Link 9999 at Sat May 16 06:05:17 2015, MaxMem= 5426380800 cpu: 0.3 Job cpu time: 4 days 11 hours 47 minutes 0.1 seconds. File lengths (MBytes): RWF= 608 Int= 0 D2E= 0 Chk= 45 Scr= 2 Normal termination of Gaussian 09 at Sat May 16 06:05:17 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 Sat May 16 06:05:17 2015, MaxMem= 5426380800 cpu: 0.5 (Enter /apps/gaussian/g09_c01/g09/l101.exe) Structure from the checkpoint file: chk.chk ----- MDJ75 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.3233301997,-0.0277838027,1.7134989739 N,0,1.1233404677,1.3924364213,-1.0335188012 N,0,-1.6649522053,1.7349776222,-0.6583974641 O,0,1.35195829,-0.397360665,1.0218251646 O,0,-0.6885205836,-0.9371617446,-0.7814922019 C,0,2.4107213959,-0.8797972025,0.3906200646 C,0,3.3055590184,-1.7073287447,1.1082302843 C,0,4.4399024195,-2.2012530961,0.4765360077 H,0,5.115868624,-2.8402740876,1.0436259578 C,0,4.7446182775,-1.9044093867,-0.8564914445 C,0,3.8625106578,-1.0790514327,-1.5452170454 H,0,4.0768324707,-0.8159258743,-2.5807767222 C,0,2.7011715373,-0.5738937154,-0.9540904264 C,0,2.9938365285,-2.0328660136,2.5432204147 H,0,2.9286168127,-1.1225718524,3.1516741846 H,0,3.7603589855,-2.6832985325,2.9762917877 C,0,0.3463910635,2.2249275515,-1.9960490987 C,0,-0.9129315688,2.810160365,-1.349222448 H,0,2.0229621643,-2.5348275503,2.6295998568 C,0,5.9756668878,-2.4722803907,-1.519913112 H,0,5.8152343809,-3.5083731721,-1.8439242482 H,0,6.8325111438,-2.4758902416,-0.8370689687 H,0,6.2537329707,-1.8916012755,-2.4056256663 C,0,1.7717936289,0.2697828437,-1.7895695506 H,0,0.9568977825,-0.3431962332,-2.1847908769 H,0,2.3317135187,0.6886163241,-2.6371437081 C,0,2.1871035504,2.2897388365,-0.4677383166 H,0,3.1110306156,1.715405816,-0.3883695127 H,0,1.9050782966,2.585221392,0.53947149 C,0,2.3291185219,3.5078089595,-1.4034325745 H,0,3.3465578185,3.5990177617,-1.7915353708 H,0,2.1076272734,4.4313474446,-0.8612800733 C,0,1.3188917655,3.2789666844,-2.5388654354 H,0,1.8212824729,2.8920676594,-3.430302876 H,0,0.7993784483,4.1944567166,-2.8361892264 H,0,0.0218106739,1.5633554726,-2.8026422952 H,0,-1.5349958825,3.2073242962,-2.1687235793 C,0,-0.7442426594,3.9159593841,-0.3022827867 H,0,0.1494902034,3.7582414754,0.2989918534 H,0,-0.6581801484,4.8947369173,-0.7812720684 C,0,-1.996655113,3.799212685,0.5846668542 H,0,-1.7434250242,3.9056369929,1.642797958 H,0,-2.7213355452,4.5831716325,0.3493387965 C,0,-2.5990262189,2.4145366693,0.2782726082 H,0,-3.5748453662,2.5261789602,-0.2100119467 H,0,-2.7391428557,1.7823345329,1.1552036065 C,0,-2.4261800443,0.9370941202,-1.6640054717 H,0,-3.2409875094,1.5606977092,-2.0590712166 H,0,-1.7419847532,0.7266431362,-2.4905502574 C,0,-2.9442128745,-0.3713997233,-1.1531947581 C,0,-4.2969142013,-0.7020289967,-1.1152193484 H,0,-5.0360196686,0.0364542315,-1.424280363 C,0,-4.710680104,-1.9648423114,-0.6960508938 C,0,-3.7244331152,-2.8853276424,-0.3188262327 H,0,-4.0319768481,-3.876075625,0.0145215046 C,0,-2.3653659604,-2.5833474748,-0.336779247 C,0,-1.9736064262,-1.3012378758,-0.7604549315 C,0,-6.1714868258,-2.3439479451,-0.6515226019 H,0,-6.3910651019,-3.1794368572,-1.3272163264 H,0,-6.8099608213,-1.5038476124,-0.9432633059 H,0,-6.472430386,-2.656806309,0.3553795818 C,0,-1.3147001977,-3.5596925204,0.1148173954 H,0,-0.7544336639,-3.1527715045,0.9648040966 H,0,-0.5837521955,-3.7532271686,-0.678346773 H,0,-1.7619088847,-4.5125905845,0.4151541656 C,0,-1.1227060457,0.4685082914,2.9737116356 C,0,-0.4725070215,-0.5437928793,3.9280507851 H,0,-1.132007899,-1.4126527801,4.0019141364 H,0,0.486438971,-0.8682914382,3.5144565421 H,0,-0.3251634311,-0.1240923305,4.9286203871 Al,0,-0.1642327495,0.3738269694,0.3675950592 H,0,-2.0685021017,0.8199980931,3.4252366035 C,0,-0.2398837551,1.6955566178,2.8288762633 O,0,0.2277837994,1.9709148385,1.7289674368 O,0,-0.0171574413,2.4258794267,3.8915540077 C,0,0.8395537882,3.5690799603,3.7354960803 H,0,0.4147998602,4.2568182494,3.0009398631 H,0,0.8816871234,4.0330659565,4.7187040629 H,0,1.8329276083,3.2479749262,3.4153593918 Recover connectivity data from disk. NAtoms= 79 NQM= 0 NQMF= 0 NMMI= 79 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= 16 14 14 16 16 12 12 12 1 12 AtmWgt= 15.9949146 14.0030740 14.0030740 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 2 2 0 0 0 0 0 1 0 AtZEff= -5.6000000 -4.5500000 -4.5500000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 12 1 1 12 12 1 12 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 1 0 0 1 1 0 0 1 0 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -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 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 12 1 1 12 1 1 12 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 1 1 1 0 1 1 0 1 1 0 AtZEff= -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 1 1 1 1 12 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 1 0 1 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= -3.6000000 -1.0000000 -1.0000000 -3.6000000 -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= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 12 12 1 12 12 12 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 0 0 1 0 0 0 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -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= 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 1 1 1 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -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 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 71 72 73 74 75 76 77 78 79 IAtWgt= 27 1 12 16 16 12 1 1 1 AtmWgt= 26.9815413 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 5 1 0 0 0 0 1 1 1 AtZEff= -11.5300000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 14.6600000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 3.6415040 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sat May 16 06:05:17 2015, MaxMem= 5426380800 cpu: 2.8 (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(1,66) 1.3692 calculate D2E/DX2 analytically ! ! R2 R(1,71) 1.8211 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.491 calculate D2E/DX2 analytically ! ! R4 R(2,24) 1.5008 calculate D2E/DX2 analytically ! ! R5 R(2,27) 1.5023 calculate D2E/DX2 analytically ! ! R6 R(2,71) 2.1584 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.4828 calculate D2E/DX2 analytically ! ! R8 R(3,44) 1.4872 calculate D2E/DX2 analytically ! ! R9 R(3,47) 1.4924 calculate D2E/DX2 analytically ! ! R10 R(3,71) 2.271 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3237 calculate D2E/DX2 analytically ! ! R12 R(4,71) 1.8225 calculate D2E/DX2 analytically ! ! R13 R(5,57) 1.3358 calculate D2E/DX2 analytically ! ! R14 R(5,71) 1.8204 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4144 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.4093 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3891 calculate D2E/DX2 analytically ! ! R18 R(7,14) 1.5041 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.3993 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3906 calculate D2E/DX2 analytically ! ! R22 R(10,20) 1.5093 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.0897 calculate D2E/DX2 analytically ! ! R24 R(11,13) 1.3976 calculate D2E/DX2 analytically ! ! R25 R(13,24) 1.5078 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.0969 calculate D2E/DX2 analytically ! ! R27 R(14,16) 1.0946 calculate D2E/DX2 analytically ! ! R28 R(14,19) 1.0964 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.5319 calculate D2E/DX2 analytically ! ! R30 R(17,33) 1.5334 calculate D2E/DX2 analytically ! ! R31 R(17,36) 1.0925 calculate D2E/DX2 analytically ! ! R32 R(18,37) 1.1029 calculate D2E/DX2 analytically ! ! R33 R(18,38) 1.5321 calculate D2E/DX2 analytically ! ! R34 R(20,21) 1.0974 calculate D2E/DX2 analytically ! ! R35 R(20,22) 1.0957 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.095 calculate D2E/DX2 analytically ! ! R37 R(24,25) 1.0936 calculate D2E/DX2 analytically ! ! R38 R(24,26) 1.0988 calculate D2E/DX2 analytically ! ! R39 R(27,28) 1.0908 calculate D2E/DX2 analytically ! ! R40 R(27,29) 1.0869 calculate D2E/DX2 analytically ! ! R41 R(27,30) 1.5425 calculate D2E/DX2 analytically ! ! R42 R(29,74) 2.1461 calculate D2E/DX2 analytically ! ! R43 R(30,31) 1.0928 calculate D2E/DX2 analytically ! ! R44 R(30,32) 1.0936 calculate D2E/DX2 analytically ! ! R45 R(30,33) 1.5369 calculate D2E/DX2 analytically ! ! R46 R(33,34) 1.094 calculate D2E/DX2 analytically ! ! R47 R(33,35) 1.0938 calculate D2E/DX2 analytically ! ! R48 R(38,39) 1.0887 calculate D2E/DX2 analytically ! ! R49 R(38,40) 1.0931 calculate D2E/DX2 analytically ! ! R50 R(38,41) 1.5391 calculate D2E/DX2 analytically ! ! R51 R(41,42) 1.0932 calculate D2E/DX2 analytically ! ! R52 R(41,43) 1.0932 calculate D2E/DX2 analytically ! ! R53 R(41,44) 1.5408 calculate D2E/DX2 analytically ! ! R54 R(44,45) 1.0969 calculate D2E/DX2 analytically ! ! R55 R(44,46) 1.0901 calculate D2E/DX2 analytically ! ! R56 R(47,48) 1.0995 calculate D2E/DX2 analytically ! ! R57 R(47,49) 1.0934 calculate D2E/DX2 analytically ! ! R58 R(47,50) 1.4971 calculate D2E/DX2 analytically ! ! R59 R(50,51) 1.393 calculate D2E/DX2 analytically ! ! R60 R(50,57) 1.4003 calculate D2E/DX2 analytically ! ! R61 R(51,52) 1.0896 calculate D2E/DX2 analytically ! ! R62 R(51,53) 1.3934 calculate D2E/DX2 analytically ! ! R63 R(53,54) 1.4008 calculate D2E/DX2 analytically ! ! R64 R(53,58) 1.5099 calculate D2E/DX2 analytically ! ! R65 R(54,55) 1.0896 calculate D2E/DX2 analytically ! ! R66 R(54,56) 1.3923 calculate D2E/DX2 analytically ! ! R67 R(56,57) 1.406 calculate D2E/DX2 analytically ! ! R68 R(56,62) 1.5037 calculate D2E/DX2 analytically ! ! R69 R(58,59) 1.0967 calculate D2E/DX2 analytically ! ! R70 R(58,60) 1.0948 calculate D2E/DX2 analytically ! ! R71 R(58,61) 1.0965 calculate D2E/DX2 analytically ! ! R72 R(62,63) 1.0963 calculate D2E/DX2 analytically ! ! R73 R(62,64) 1.0958 calculate D2E/DX2 analytically ! ! R74 R(62,65) 1.0946 calculate D2E/DX2 analytically ! ! R75 R(66,67) 1.5357 calculate D2E/DX2 analytically ! ! R76 R(66,72) 1.1054 calculate D2E/DX2 analytically ! ! R77 R(66,73) 1.5186 calculate D2E/DX2 analytically ! ! R78 R(67,68) 1.0933 calculate D2E/DX2 analytically ! ! R79 R(67,69) 1.0936 calculate D2E/DX2 analytically ! ! R80 R(67,70) 1.095 calculate D2E/DX2 analytically ! ! R81 R(71,74) 2.1349 calculate D2E/DX2 analytically ! ! R82 R(73,74) 1.2265 calculate D2E/DX2 analytically ! ! R83 R(73,75) 1.3085 calculate D2E/DX2 analytically ! ! R84 R(75,76) 1.4371 calculate D2E/DX2 analytically ! ! R85 R(76,77) 1.0922 calculate D2E/DX2 analytically ! ! R86 R(76,78) 1.088 calculate D2E/DX2 analytically ! ! R87 R(76,79) 1.092 calculate D2E/DX2 analytically ! ! A1 A(66,1,71) 120.4674 calculate D2E/DX2 analytically ! ! A2 A(17,2,24) 108.5173 calculate D2E/DX2 analytically ! ! A3 A(17,2,27) 106.1774 calculate D2E/DX2 analytically ! ! A4 A(17,2,71) 111.8209 calculate D2E/DX2 analytically ! ! A5 A(24,2,27) 109.3033 calculate D2E/DX2 analytically ! ! A6 A(24,2,71) 103.3999 calculate D2E/DX2 analytically ! ! A7 A(27,2,71) 117.3755 calculate D2E/DX2 analytically ! ! A8 A(18,3,44) 106.2983 calculate D2E/DX2 analytically ! ! A9 A(18,3,47) 109.4152 calculate D2E/DX2 analytically ! ! A10 A(18,3,71) 108.0548 calculate D2E/DX2 analytically ! ! A11 A(44,3,47) 110.3846 calculate D2E/DX2 analytically ! ! A12 A(44,3,71) 113.8524 calculate D2E/DX2 analytically ! ! A13 A(47,3,71) 108.7256 calculate D2E/DX2 analytically ! ! A14 A(6,4,71) 130.4259 calculate D2E/DX2 analytically ! ! A15 A(57,5,71) 117.6065 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.5122 calculate D2E/DX2 analytically ! ! A17 A(4,6,13) 122.7332 calculate D2E/DX2 analytically ! ! A18 A(7,6,13) 118.7318 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.5994 calculate D2E/DX2 analytically ! ! A20 A(6,7,14) 118.6566 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 121.7435 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 118.5884 calculate D2E/DX2 analytically ! ! A23 A(7,8,10) 122.385 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 119.0263 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 117.3622 calculate D2E/DX2 analytically ! ! A26 A(8,10,20) 121.1006 calculate D2E/DX2 analytically ! ! A27 A(11,10,20) 121.5341 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 119.2887 calculate D2E/DX2 analytically ! ! A29 A(10,11,13) 122.1515 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 118.5596 calculate D2E/DX2 analytically ! ! A31 A(6,13,11) 119.7596 calculate D2E/DX2 analytically ! ! A32 A(6,13,24) 121.5412 calculate D2E/DX2 analytically ! ! A33 A(11,13,24) 118.6886 calculate D2E/DX2 analytically ! ! A34 A(7,14,15) 111.2191 calculate D2E/DX2 analytically ! ! A35 A(7,14,16) 111.1578 calculate D2E/DX2 analytically ! ! A36 A(7,14,19) 110.9641 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 108.3796 calculate D2E/DX2 analytically ! ! A38 A(15,14,19) 106.4755 calculate D2E/DX2 analytically ! ! A39 A(16,14,19) 108.4749 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 111.6593 calculate D2E/DX2 analytically ! ! A41 A(2,17,33) 106.3695 calculate D2E/DX2 analytically ! ! A42 A(2,17,36) 107.0563 calculate D2E/DX2 analytically ! ! A43 A(18,17,33) 114.093 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 107.3876 calculate D2E/DX2 analytically ! ! A45 A(33,17,36) 110.0784 calculate D2E/DX2 analytically ! ! A46 A(3,18,17) 109.6708 calculate D2E/DX2 analytically ! ! A47 A(3,18,37) 108.7384 calculate D2E/DX2 analytically ! ! A48 A(3,18,38) 105.1187 calculate D2E/DX2 analytically ! ! A49 A(17,18,37) 106.7088 calculate D2E/DX2 analytically ! ! A50 A(17,18,38) 118.2777 calculate D2E/DX2 analytically ! ! A51 A(37,18,38) 108.0563 calculate D2E/DX2 analytically ! ! A52 A(10,20,21) 111.455 calculate D2E/DX2 analytically ! ! A53 A(10,20,22) 111.4168 calculate D2E/DX2 analytically ! ! A54 A(10,20,23) 111.2932 calculate D2E/DX2 analytically ! ! A55 A(21,20,22) 107.1717 calculate D2E/DX2 analytically ! ! A56 A(21,20,23) 107.397 calculate D2E/DX2 analytically ! ! A57 A(22,20,23) 107.8947 calculate D2E/DX2 analytically ! ! A58 A(2,24,13) 113.9366 calculate D2E/DX2 analytically ! ! A59 A(2,24,25) 106.2231 calculate D2E/DX2 analytically ! ! A60 A(2,24,26) 108.8825 calculate D2E/DX2 analytically ! ! A61 A(13,24,25) 110.2369 calculate D2E/DX2 analytically ! ! A62 A(13,24,26) 109.0629 calculate D2E/DX2 analytically ! ! A63 A(25,24,26) 108.3365 calculate D2E/DX2 analytically ! ! A64 A(2,27,28) 108.2215 calculate D2E/DX2 analytically ! ! A65 A(2,27,29) 109.1262 calculate D2E/DX2 analytically ! ! A66 A(2,27,30) 107.9626 calculate D2E/DX2 analytically ! ! A67 A(28,27,29) 107.1878 calculate D2E/DX2 analytically ! ! A68 A(28,27,30) 112.4538 calculate D2E/DX2 analytically ! ! A69 A(29,27,30) 111.7984 calculate D2E/DX2 analytically ! ! A70 A(27,29,74) 129.6889 calculate D2E/DX2 analytically ! ! A71 A(27,30,31) 111.535 calculate D2E/DX2 analytically ! ! A72 A(27,30,32) 110.3346 calculate D2E/DX2 analytically ! ! A73 A(27,30,33) 105.6669 calculate D2E/DX2 analytically ! ! A74 A(31,30,32) 107.1073 calculate D2E/DX2 analytically ! ! A75 A(31,30,33) 111.2259 calculate D2E/DX2 analytically ! ! A76 A(32,30,33) 111.0307 calculate D2E/DX2 analytically ! ! A77 A(17,33,30) 104.9333 calculate D2E/DX2 analytically ! ! A78 A(17,33,34) 109.6701 calculate D2E/DX2 analytically ! ! A79 A(17,33,35) 111.7353 calculate D2E/DX2 analytically ! ! A80 A(30,33,34) 110.6588 calculate D2E/DX2 analytically ! ! A81 A(30,33,35) 112.8541 calculate D2E/DX2 analytically ! ! A82 A(34,33,35) 107.0154 calculate D2E/DX2 analytically ! ! A83 A(18,38,39) 111.2993 calculate D2E/DX2 analytically ! ! A84 A(18,38,40) 110.8246 calculate D2E/DX2 analytically ! ! A85 A(18,38,41) 104.4449 calculate D2E/DX2 analytically ! ! A86 A(39,38,40) 107.8851 calculate D2E/DX2 analytically ! ! A87 A(39,38,41) 109.8013 calculate D2E/DX2 analytically ! ! A88 A(40,38,41) 112.6134 calculate D2E/DX2 analytically ! ! A89 A(38,41,42) 111.2176 calculate D2E/DX2 analytically ! ! A90 A(38,41,43) 111.1593 calculate D2E/DX2 analytically ! ! A91 A(38,41,44) 105.7653 calculate D2E/DX2 analytically ! ! A92 A(42,41,43) 106.9834 calculate D2E/DX2 analytically ! ! A93 A(42,41,44) 111.7477 calculate D2E/DX2 analytically ! ! A94 A(43,41,44) 110.0286 calculate D2E/DX2 analytically ! ! A95 A(3,44,41) 106.8786 calculate D2E/DX2 analytically ! ! A96 A(3,44,45) 108.96 calculate D2E/DX2 analytically ! ! A97 A(3,44,46) 108.808 calculate D2E/DX2 analytically ! ! A98 A(41,44,45) 110.1731 calculate D2E/DX2 analytically ! ! A99 A(41,44,46) 114.297 calculate D2E/DX2 analytically ! ! A100 A(45,44,46) 107.6253 calculate D2E/DX2 analytically ! ! A101 A(3,47,48) 108.4745 calculate D2E/DX2 analytically ! ! A102 A(3,47,49) 107.0425 calculate D2E/DX2 analytically ! ! A103 A(3,47,50) 114.4468 calculate D2E/DX2 analytically ! ! A104 A(48,47,49) 107.5337 calculate D2E/DX2 analytically ! ! A105 A(48,47,50) 111.2157 calculate D2E/DX2 analytically ! ! A106 A(49,47,50) 107.8309 calculate D2E/DX2 analytically ! ! A107 A(47,50,51) 123.5547 calculate D2E/DX2 analytically ! ! A108 A(47,50,57) 115.8619 calculate D2E/DX2 analytically ! ! A109 A(51,50,57) 120.5182 calculate D2E/DX2 analytically ! ! A110 A(50,51,52) 119.3476 calculate D2E/DX2 analytically ! ! A111 A(50,51,53) 120.7734 calculate D2E/DX2 analytically ! ! A112 A(52,51,53) 119.8777 calculate D2E/DX2 analytically ! ! A113 A(51,53,54) 117.8697 calculate D2E/DX2 analytically ! ! A114 A(51,53,58) 121.5823 calculate D2E/DX2 analytically ! ! A115 A(54,53,58) 120.5473 calculate D2E/DX2 analytically ! ! A116 A(53,54,55) 118.7602 calculate D2E/DX2 analytically ! ! A117 A(53,54,56) 122.7683 calculate D2E/DX2 analytically ! ! A118 A(55,54,56) 118.4672 calculate D2E/DX2 analytically ! ! A119 A(54,56,57) 118.2713 calculate D2E/DX2 analytically ! ! A120 A(54,56,62) 122.5024 calculate D2E/DX2 analytically ! ! A121 A(57,56,62) 119.2028 calculate D2E/DX2 analytically ! ! A122 A(5,57,50) 118.7773 calculate D2E/DX2 analytically ! ! A123 A(5,57,56) 121.4218 calculate D2E/DX2 analytically ! ! A124 A(50,57,56) 119.7948 calculate D2E/DX2 analytically ! ! A125 A(53,58,59) 111.5194 calculate D2E/DX2 analytically ! ! A126 A(53,58,60) 111.3288 calculate D2E/DX2 analytically ! ! A127 A(53,58,61) 111.3625 calculate D2E/DX2 analytically ! ! A128 A(59,58,60) 107.6764 calculate D2E/DX2 analytically ! ! A129 A(59,58,61) 107.0644 calculate D2E/DX2 analytically ! ! A130 A(60,58,61) 107.6738 calculate D2E/DX2 analytically ! ! A131 A(56,62,63) 110.4211 calculate D2E/DX2 analytically ! ! A132 A(56,62,64) 111.3069 calculate D2E/DX2 analytically ! ! A133 A(56,62,65) 111.2334 calculate D2E/DX2 analytically ! ! A134 A(63,62,64) 106.6089 calculate D2E/DX2 analytically ! ! A135 A(63,62,65) 108.6126 calculate D2E/DX2 analytically ! ! A136 A(64,62,65) 108.5034 calculate D2E/DX2 analytically ! ! A137 A(1,66,67) 113.2713 calculate D2E/DX2 analytically ! ! A138 A(1,66,72) 111.4592 calculate D2E/DX2 analytically ! ! A139 A(1,66,73) 106.8753 calculate D2E/DX2 analytically ! ! A140 A(67,66,72) 108.5434 calculate D2E/DX2 analytically ! ! A141 A(67,66,73) 110.2294 calculate D2E/DX2 analytically ! ! A142 A(72,66,73) 106.2266 calculate D2E/DX2 analytically ! ! A143 A(66,67,68) 108.0864 calculate D2E/DX2 analytically ! ! A144 A(66,67,69) 109.3804 calculate D2E/DX2 analytically ! ! A145 A(66,67,70) 111.8497 calculate D2E/DX2 analytically ! ! A146 A(68,67,69) 108.5836 calculate D2E/DX2 analytically ! ! A147 A(68,67,70) 108.9076 calculate D2E/DX2 analytically ! ! A148 A(69,67,70) 109.9577 calculate D2E/DX2 analytically ! ! A149 A(1,71,2) 164.4846 calculate D2E/DX2 analytically ! ! A150 A(1,71,3) 92.6063 calculate D2E/DX2 analytically ! ! A151 A(1,71,4) 99.8395 calculate D2E/DX2 analytically ! ! A152 A(1,71,5) 97.1453 calculate D2E/DX2 analytically ! ! A153 A(1,71,74) 79.08 calculate D2E/DX2 analytically ! ! A154 A(2,71,3) 79.5183 calculate D2E/DX2 analytically ! ! A155 A(2,71,4) 86.3559 calculate D2E/DX2 analytically ! ! A156 A(2,71,5) 95.8495 calculate D2E/DX2 analytically ! ! A157 A(2,71,74) 87.2121 calculate D2E/DX2 analytically ! ! A158 A(3,71,5) 87.4864 calculate D2E/DX2 analytically ! ! A159 A(3,71,74) 87.7681 calculate D2E/DX2 analytically ! ! A160 A(4,71,5) 99.2913 calculate D2E/DX2 analytically ! ! A161 A(4,71,74) 86.2663 calculate D2E/DX2 analytically ! ! A162 A(66,73,74) 119.2494 calculate D2E/DX2 analytically ! ! A163 A(66,73,75) 118.1954 calculate D2E/DX2 analytically ! ! A164 A(74,73,75) 122.5532 calculate D2E/DX2 analytically ! ! A165 A(29,74,71) 90.2411 calculate D2E/DX2 analytically ! ! A166 A(29,74,73) 149.2415 calculate D2E/DX2 analytically ! ! A167 A(71,74,73) 109.5052 calculate D2E/DX2 analytically ! ! A168 A(73,75,76) 117.2108 calculate D2E/DX2 analytically ! ! A169 A(75,76,77) 110.0046 calculate D2E/DX2 analytically ! ! A170 A(75,76,78) 105.3193 calculate D2E/DX2 analytically ! ! A171 A(75,76,79) 109.891 calculate D2E/DX2 analytically ! ! A172 A(77,76,78) 110.7496 calculate D2E/DX2 analytically ! ! A173 A(77,76,79) 109.9845 calculate D2E/DX2 analytically ! ! A174 A(78,76,79) 110.8003 calculate D2E/DX2 analytically ! ! A175 L(3,71,4,1,-1) 192.4458 calculate D2E/DX2 analytically ! ! A176 L(5,71,74,1,-1) 176.2253 calculate D2E/DX2 analytically ! ! A177 L(3,71,4,1,-2) 188.5627 calculate D2E/DX2 analytically ! ! A178 L(5,71,74,1,-2) 184.9877 calculate D2E/DX2 analytically ! ! D1 D(71,1,66,67) -99.8062 calculate D2E/DX2 analytically ! ! D2 D(71,1,66,72) 137.4399 calculate D2E/DX2 analytically ! ! D3 D(71,1,66,73) 21.7815 calculate D2E/DX2 analytically ! ! D4 D(66,1,71,2) -49.5585 calculate D2E/DX2 analytically ! ! D5 D(66,1,71,3) -108.439 calculate D2E/DX2 analytically ! ! D6 D(66,1,71,4) 62.9983 calculate D2E/DX2 analytically ! ! D7 D(66,1,71,5) 163.7697 calculate D2E/DX2 analytically ! ! D8 D(66,1,71,74) -21.218 calculate D2E/DX2 analytically ! ! D9 D(24,2,17,18) 146.6828 calculate D2E/DX2 analytically ! ! D10 D(24,2,17,33) -88.2569 calculate D2E/DX2 analytically ! ! D11 D(24,2,17,36) 29.4139 calculate D2E/DX2 analytically ! ! D12 D(27,2,17,18) -95.9201 calculate D2E/DX2 analytically ! ! D13 D(27,2,17,33) 29.1401 calculate D2E/DX2 analytically ! ! D14 D(27,2,17,36) 146.8109 calculate D2E/DX2 analytically ! ! D15 D(71,2,17,18) 33.2691 calculate D2E/DX2 analytically ! ! D16 D(71,2,17,33) 158.3294 calculate D2E/DX2 analytically ! ! D17 D(71,2,17,36) -83.9998 calculate D2E/DX2 analytically ! ! D18 D(17,2,24,13) 174.3218 calculate D2E/DX2 analytically ! ! D19 D(17,2,24,25) -64.124 calculate D2E/DX2 analytically ! ! D20 D(17,2,24,26) 52.3505 calculate D2E/DX2 analytically ! ! D21 D(27,2,24,13) 58.9406 calculate D2E/DX2 analytically ! ! D22 D(27,2,24,25) -179.5052 calculate D2E/DX2 analytically ! ! D23 D(27,2,24,26) -63.0308 calculate D2E/DX2 analytically ! ! D24 D(71,2,24,13) -66.8121 calculate D2E/DX2 analytically ! ! D25 D(71,2,24,25) 54.7421 calculate D2E/DX2 analytically ! ! D26 D(71,2,24,26) 171.2165 calculate D2E/DX2 analytically ! ! D27 D(17,2,27,28) -139.6487 calculate D2E/DX2 analytically ! ! D28 D(17,2,27,29) 104.0274 calculate D2E/DX2 analytically ! ! D29 D(17,2,27,30) -17.6817 calculate D2E/DX2 analytically ! ! D30 D(24,2,27,28) -22.7771 calculate D2E/DX2 analytically ! ! D31 D(24,2,27,29) -139.1009 calculate D2E/DX2 analytically ! ! D32 D(24,2,27,30) 99.1899 calculate D2E/DX2 analytically ! ! D33 D(71,2,27,28) 94.4736 calculate D2E/DX2 analytically ! ! D34 D(71,2,27,29) -21.8503 calculate D2E/DX2 analytically ! ! D35 D(71,2,27,30) -143.5594 calculate D2E/DX2 analytically ! ! D36 D(17,2,71,1) -68.8538 calculate D2E/DX2 analytically ! ! D37 D(17,2,71,3) -8.4279 calculate D2E/DX2 analytically ! ! D38 D(17,2,71,4) 176.8957 calculate D2E/DX2 analytically ! ! D39 D(17,2,71,5) 77.9149 calculate D2E/DX2 analytically ! ! D40 D(17,2,71,74) -96.6719 calculate D2E/DX2 analytically ! ! D41 D(24,2,71,1) 174.5907 calculate D2E/DX2 analytically ! ! D42 D(24,2,71,3) -124.9833 calculate D2E/DX2 analytically ! ! D43 D(24,2,71,4) 60.3402 calculate D2E/DX2 analytically ! ! D44 D(24,2,71,5) -38.6406 calculate D2E/DX2 analytically ! ! D45 D(24,2,71,74) 146.7726 calculate D2E/DX2 analytically ! ! D46 D(27,2,71,1) 54.1907 calculate D2E/DX2 analytically ! ! D47 D(27,2,71,3) 114.6167 calculate D2E/DX2 analytically ! ! D48 D(27,2,71,4) -60.0597 calculate D2E/DX2 analytically ! ! D49 D(27,2,71,5) -159.0406 calculate D2E/DX2 analytically ! ! D50 D(27,2,71,74) 26.3726 calculate D2E/DX2 analytically ! ! D51 D(44,3,18,17) 162.5834 calculate D2E/DX2 analytically ! ! D52 D(44,3,18,37) -81.0776 calculate D2E/DX2 analytically ! ! D53 D(44,3,18,38) 34.4334 calculate D2E/DX2 analytically ! ! D54 D(47,3,18,17) -78.218 calculate D2E/DX2 analytically ! ! D55 D(47,3,18,37) 38.121 calculate D2E/DX2 analytically ! ! D56 D(47,3,18,38) 153.632 calculate D2E/DX2 analytically ! ! D57 D(71,3,18,17) 40.0056 calculate D2E/DX2 analytically ! ! D58 D(71,3,18,37) 156.3445 calculate D2E/DX2 analytically ! ! D59 D(71,3,18,38) -88.1445 calculate D2E/DX2 analytically ! ! D60 D(18,3,44,41) -24.0512 calculate D2E/DX2 analytically ! ! D61 D(18,3,44,45) 94.9805 calculate D2E/DX2 analytically ! ! D62 D(18,3,44,46) -147.94 calculate D2E/DX2 analytically ! ! D63 D(47,3,44,41) -142.6136 calculate D2E/DX2 analytically ! ! D64 D(47,3,44,45) -23.5819 calculate D2E/DX2 analytically ! ! D65 D(47,3,44,46) 93.4976 calculate D2E/DX2 analytically ! ! D66 D(71,3,44,41) 94.7869 calculate D2E/DX2 analytically ! ! D67 D(71,3,44,45) -146.1814 calculate D2E/DX2 analytically ! ! D68 D(71,3,44,46) -29.1019 calculate D2E/DX2 analytically ! ! D69 D(18,3,47,48) -69.8499 calculate D2E/DX2 analytically ! ! D70 D(18,3,47,49) 45.9125 calculate D2E/DX2 analytically ! ! D71 D(18,3,47,50) 165.3299 calculate D2E/DX2 analytically ! ! D72 D(44,3,47,48) 46.7917 calculate D2E/DX2 analytically ! ! D73 D(44,3,47,49) 162.5541 calculate D2E/DX2 analytically ! ! D74 D(44,3,47,50) -78.0285 calculate D2E/DX2 analytically ! ! D75 D(71,3,47,48) 172.3457 calculate D2E/DX2 analytically ! ! D76 D(71,3,47,49) -71.8919 calculate D2E/DX2 analytically ! ! D77 D(71,3,47,50) 47.5255 calculate D2E/DX2 analytically ! ! D78 D(18,3,71,1) 148.8622 calculate D2E/DX2 analytically ! ! D79 D(18,3,71,2) -17.6706 calculate D2E/DX2 analytically ! ! D80 D(18,3,71,5) -114.0936 calculate D2E/DX2 analytically ! ! D81 D(18,3,71,74) 69.9055 calculate D2E/DX2 analytically ! ! D82 D(44,3,71,1) 31.031 calculate D2E/DX2 analytically ! ! D83 D(44,3,71,2) -135.5018 calculate D2E/DX2 analytically ! ! D84 D(44,3,71,5) 128.0753 calculate D2E/DX2 analytically ! ! D85 D(44,3,71,74) -47.9257 calculate D2E/DX2 analytically ! ! D86 D(47,3,71,1) -92.4742 calculate D2E/DX2 analytically ! ! D87 D(47,3,71,2) 100.993 calculate D2E/DX2 analytically ! ! D88 D(47,3,71,5) 4.5701 calculate D2E/DX2 analytically ! ! D89 D(47,3,71,74) -171.4308 calculate D2E/DX2 analytically ! ! D90 D(71,4,6,7) -165.1196 calculate D2E/DX2 analytically ! ! D91 D(71,4,6,13) 16.6375 calculate D2E/DX2 analytically ! ! D92 D(6,4,71,1) 153.3469 calculate D2E/DX2 analytically ! ! D93 D(6,4,71,2) -40.9847 calculate D2E/DX2 analytically ! ! D94 D(6,4,71,5) 54.355 calculate D2E/DX2 analytically ! ! D95 D(6,4,71,74) -128.4236 calculate D2E/DX2 analytically ! ! D96 D(71,5,57,50) 65.2953 calculate D2E/DX2 analytically ! ! D97 D(71,5,57,56) -113.7999 calculate D2E/DX2 analytically ! ! D98 D(57,5,71,1) 32.4835 calculate D2E/DX2 analytically ! ! D99 D(57,5,71,2) -139.0204 calculate D2E/DX2 analytically ! ! D100 D(57,5,71,3) -59.8302 calculate D2E/DX2 analytically ! ! D101 D(57,5,71,4) 133.7296 calculate D2E/DX2 analytically ! ! D102 D(4,6,7,8) -178.5521 calculate D2E/DX2 analytically ! ! D103 D(4,6,7,14) 1.6933 calculate D2E/DX2 analytically ! ! D104 D(13,6,7,8) -0.2377 calculate D2E/DX2 analytically ! ! D105 D(13,6,7,14) -179.9924 calculate D2E/DX2 analytically ! ! D106 D(4,6,13,11) 177.6893 calculate D2E/DX2 analytically ! ! D107 D(4,6,13,24) -3.5124 calculate D2E/DX2 analytically ! ! D108 D(7,6,13,11) -0.5499 calculate D2E/DX2 analytically ! ! D109 D(7,6,13,24) 178.2484 calculate D2E/DX2 analytically ! ! D110 D(6,7,8,9) -179.7633 calculate D2E/DX2 analytically ! ! D111 D(6,7,8,10) 0.4138 calculate D2E/DX2 analytically ! ! D112 D(14,7,8,9) -0.0165 calculate D2E/DX2 analytically ! ! D113 D(14,7,8,10) -179.8393 calculate D2E/DX2 analytically ! ! D114 D(6,7,14,15) -59.4895 calculate D2E/DX2 analytically ! ! D115 D(6,7,14,16) 179.6495 calculate D2E/DX2 analytically ! ! D116 D(6,7,14,19) 58.8411 calculate D2E/DX2 analytically ! ! D117 D(8,7,14,15) 120.7614 calculate D2E/DX2 analytically ! ! D118 D(8,7,14,16) -0.0997 calculate D2E/DX2 analytically ! ! D119 D(8,7,14,19) -120.9081 calculate D2E/DX2 analytically ! ! D120 D(7,8,10,11) 0.209 calculate D2E/DX2 analytically ! ! D121 D(7,8,10,20) -179.1564 calculate D2E/DX2 analytically ! ! D122 D(9,8,10,11) -179.6131 calculate D2E/DX2 analytically ! ! D123 D(9,8,10,20) 1.0215 calculate D2E/DX2 analytically ! ! D124 D(8,10,11,12) 179.1276 calculate D2E/DX2 analytically ! ! D125 D(8,10,11,13) -1.0322 calculate D2E/DX2 analytically ! ! D126 D(20,10,11,12) -1.51 calculate D2E/DX2 analytically ! ! D127 D(20,10,11,13) 178.3302 calculate D2E/DX2 analytically ! ! D128 D(8,10,20,21) 79.8978 calculate D2E/DX2 analytically ! ! D129 D(8,10,20,22) -39.7652 calculate D2E/DX2 analytically ! ! D130 D(8,10,20,23) -160.237 calculate D2E/DX2 analytically ! ! D131 D(11,10,20,21) -99.4409 calculate D2E/DX2 analytically ! ! D132 D(11,10,20,22) 140.8961 calculate D2E/DX2 analytically ! ! D133 D(11,10,20,23) 20.4243 calculate D2E/DX2 analytically ! ! D134 D(10,11,13,6) 1.2177 calculate D2E/DX2 analytically ! ! D135 D(10,11,13,24) -177.6149 calculate D2E/DX2 analytically ! ! D136 D(12,11,13,6) -178.941 calculate D2E/DX2 analytically ! ! D137 D(12,11,13,24) 2.2265 calculate D2E/DX2 analytically ! ! D138 D(6,13,24,2) 37.3074 calculate D2E/DX2 analytically ! ! D139 D(6,13,24,25) -81.9954 calculate D2E/DX2 analytically ! ! D140 D(6,13,24,26) 159.1792 calculate D2E/DX2 analytically ! ! D141 D(11,13,24,2) -143.8818 calculate D2E/DX2 analytically ! ! D142 D(11,13,24,25) 96.8154 calculate D2E/DX2 analytically ! ! D143 D(11,13,24,26) -22.01 calculate D2E/DX2 analytically ! ! D144 D(2,17,18,3) -49.7412 calculate D2E/DX2 analytically ! ! D145 D(2,17,18,37) -167.3546 calculate D2E/DX2 analytically ! ! D146 D(2,17,18,38) 70.7109 calculate D2E/DX2 analytically ! ! D147 D(33,17,18,3) -170.3893 calculate D2E/DX2 analytically ! ! D148 D(33,17,18,37) 71.9974 calculate D2E/DX2 analytically ! ! D149 D(33,17,18,38) -49.9371 calculate D2E/DX2 analytically ! ! D150 D(36,17,18,3) 67.3276 calculate D2E/DX2 analytically ! ! D151 D(36,17,18,37) -50.2857 calculate D2E/DX2 analytically ! ! D152 D(36,17,18,38) -172.2202 calculate D2E/DX2 analytically ! ! D153 D(2,17,33,30) -29.2425 calculate D2E/DX2 analytically ! ! D154 D(2,17,33,34) 89.6453 calculate D2E/DX2 analytically ! ! D155 D(2,17,33,35) -151.8615 calculate D2E/DX2 analytically ! ! D156 D(18,17,33,30) 94.3127 calculate D2E/DX2 analytically ! ! D157 D(18,17,33,34) -146.7994 calculate D2E/DX2 analytically ! ! D158 D(18,17,33,35) -28.3062 calculate D2E/DX2 analytically ! ! D159 D(36,17,33,30) -144.8912 calculate D2E/DX2 analytically ! ! D160 D(36,17,33,34) -26.0033 calculate D2E/DX2 analytically ! ! D161 D(36,17,33,35) 92.4899 calculate D2E/DX2 analytically ! ! D162 D(3,18,38,39) 87.4033 calculate D2E/DX2 analytically ! ! D163 D(3,18,38,40) -152.5338 calculate D2E/DX2 analytically ! ! D164 D(3,18,38,41) -31.0141 calculate D2E/DX2 analytically ! ! D165 D(17,18,38,39) -35.3669 calculate D2E/DX2 analytically ! ! D166 D(17,18,38,40) 84.696 calculate D2E/DX2 analytically ! ! D167 D(17,18,38,41) -153.7843 calculate D2E/DX2 analytically ! ! D168 D(37,18,38,39) -156.6154 calculate D2E/DX2 analytically ! ! D169 D(37,18,38,40) -36.5524 calculate D2E/DX2 analytically ! ! D170 D(37,18,38,41) 84.9673 calculate D2E/DX2 analytically ! ! D171 D(2,27,29,74) 4.4039 calculate D2E/DX2 analytically ! ! D172 D(28,27,29,74) -112.5774 calculate D2E/DX2 analytically ! ! D173 D(30,27,29,74) 123.7609 calculate D2E/DX2 analytically ! ! D174 D(2,27,30,31) -121.4886 calculate D2E/DX2 analytically ! ! D175 D(2,27,30,32) 119.5972 calculate D2E/DX2 analytically ! ! D176 D(2,27,30,33) -0.4972 calculate D2E/DX2 analytically ! ! D177 D(28,27,30,31) -2.1704 calculate D2E/DX2 analytically ! ! D178 D(28,27,30,32) -121.0846 calculate D2E/DX2 analytically ! ! D179 D(28,27,30,33) 118.821 calculate D2E/DX2 analytically ! ! D180 D(29,27,30,31) 118.4702 calculate D2E/DX2 analytically ! ! D181 D(29,27,30,32) -0.444 calculate D2E/DX2 analytically ! ! D182 D(29,27,30,33) -120.5384 calculate D2E/DX2 analytically ! ! D183 D(27,29,74,71) 13.1447 calculate D2E/DX2 analytically ! ! D184 D(27,29,74,73) 144.4406 calculate D2E/DX2 analytically ! ! D185 D(27,30,33,17) 17.8597 calculate D2E/DX2 analytically ! ! D186 D(27,30,33,34) -100.3609 calculate D2E/DX2 analytically ! ! D187 D(27,30,33,35) 139.7517 calculate D2E/DX2 analytically ! ! D188 D(31,30,33,17) 139.0517 calculate D2E/DX2 analytically ! ! D189 D(31,30,33,34) 20.8311 calculate D2E/DX2 analytically ! ! D190 D(31,30,33,35) -99.0562 calculate D2E/DX2 analytically ! ! D191 D(32,30,33,17) -101.777 calculate D2E/DX2 analytically ! ! D192 D(32,30,33,34) 140.0024 calculate D2E/DX2 analytically ! ! D193 D(32,30,33,35) 20.115 calculate D2E/DX2 analytically ! ! D194 D(18,38,41,42) 137.6252 calculate D2E/DX2 analytically ! ! D195 D(18,38,41,43) -103.2801 calculate D2E/DX2 analytically ! ! D196 D(18,38,41,44) 16.1181 calculate D2E/DX2 analytically ! ! D197 D(39,38,41,42) 18.1915 calculate D2E/DX2 analytically ! ! D198 D(39,38,41,43) 137.2862 calculate D2E/DX2 analytically ! ! D199 D(39,38,41,44) -103.3155 calculate D2E/DX2 analytically ! ! D200 D(40,38,41,42) -102.0446 calculate D2E/DX2 analytically ! ! D201 D(40,38,41,43) 17.0501 calculate D2E/DX2 analytically ! ! D202 D(40,38,41,44) 136.4483 calculate D2E/DX2 analytically ! ! D203 D(38,41,44,3) 4.3427 calculate D2E/DX2 analytically ! ! D204 D(38,41,44,45) -113.8994 calculate D2E/DX2 analytically ! ! D205 D(38,41,44,46) 124.7824 calculate D2E/DX2 analytically ! ! D206 D(42,41,44,3) -116.8217 calculate D2E/DX2 analytically ! ! D207 D(42,41,44,45) 124.9362 calculate D2E/DX2 analytically ! ! D208 D(42,41,44,46) 3.618 calculate D2E/DX2 analytically ! ! D209 D(43,41,44,3) 124.4838 calculate D2E/DX2 analytically ! ! D210 D(43,41,44,45) 6.2417 calculate D2E/DX2 analytically ! ! D211 D(43,41,44,46) -115.0765 calculate D2E/DX2 analytically ! ! D212 D(3,47,50,51) 119.6294 calculate D2E/DX2 analytically ! ! D213 D(3,47,50,57) -63.3024 calculate D2E/DX2 analytically ! ! D214 D(48,47,50,51) -3.7287 calculate D2E/DX2 analytically ! ! D215 D(48,47,50,57) 173.3395 calculate D2E/DX2 analytically ! ! D216 D(49,47,50,51) -121.3963 calculate D2E/DX2 analytically ! ! D217 D(49,47,50,57) 55.6719 calculate D2E/DX2 analytically ! ! D218 D(47,50,51,52) -3.1165 calculate D2E/DX2 analytically ! ! D219 D(47,50,51,53) 176.4657 calculate D2E/DX2 analytically ! ! D220 D(57,50,51,52) 179.946 calculate D2E/DX2 analytically ! ! D221 D(57,50,51,53) -0.4718 calculate D2E/DX2 analytically ! ! D222 D(47,50,57,5) 4.3543 calculate D2E/DX2 analytically ! ! D223 D(47,50,57,56) -176.5354 calculate D2E/DX2 analytically ! ! D224 D(51,50,57,5) -178.4817 calculate D2E/DX2 analytically ! ! D225 D(51,50,57,56) 0.6286 calculate D2E/DX2 analytically ! ! D226 D(50,51,53,54) -0.113 calculate D2E/DX2 analytically ! ! D227 D(50,51,53,58) -179.8229 calculate D2E/DX2 analytically ! ! D228 D(52,51,53,54) 179.467 calculate D2E/DX2 analytically ! ! D229 D(52,51,53,58) -0.2429 calculate D2E/DX2 analytically ! ! D230 D(51,53,54,55) 179.8001 calculate D2E/DX2 analytically ! ! D231 D(51,53,54,56) 0.56 calculate D2E/DX2 analytically ! ! D232 D(58,53,54,55) -0.4869 calculate D2E/DX2 analytically ! ! D233 D(58,53,54,56) -179.7269 calculate D2E/DX2 analytically ! ! D234 D(51,53,58,59) 118.0283 calculate D2E/DX2 analytically ! ! D235 D(51,53,58,60) -2.26 calculate D2E/DX2 analytically ! ! D236 D(51,53,58,61) -122.4381 calculate D2E/DX2 analytically ! ! D237 D(54,53,58,59) -61.6739 calculate D2E/DX2 analytically ! ! D238 D(54,53,58,60) 178.0378 calculate D2E/DX2 analytically ! ! D239 D(54,53,58,61) 57.8596 calculate D2E/DX2 analytically ! ! D240 D(53,54,56,57) -0.4048 calculate D2E/DX2 analytically ! ! D241 D(53,54,56,62) 177.8152 calculate D2E/DX2 analytically ! ! D242 D(55,54,56,57) -179.647 calculate D2E/DX2 analytically ! ! D243 D(55,54,56,62) -1.427 calculate D2E/DX2 analytically ! ! D244 D(54,56,57,5) 178.89 calculate D2E/DX2 analytically ! ! D245 D(54,56,57,50) -0.1961 calculate D2E/DX2 analytically ! ! D246 D(62,56,57,5) 0.6098 calculate D2E/DX2 analytically ! ! D247 D(62,56,57,50) -178.4764 calculate D2E/DX2 analytically ! ! D248 D(54,56,62,63) -118.8896 calculate D2E/DX2 analytically ! ! D249 D(54,56,62,64) 122.9075 calculate D2E/DX2 analytically ! ! D250 D(54,56,62,65) 1.7766 calculate D2E/DX2 analytically ! ! D251 D(57,56,62,63) 59.3144 calculate D2E/DX2 analytically ! ! D252 D(57,56,62,64) -58.8884 calculate D2E/DX2 analytically ! ! D253 D(57,56,62,65) 179.9807 calculate D2E/DX2 analytically ! ! D254 D(1,66,67,68) -59.9779 calculate D2E/DX2 analytically ! ! D255 D(1,66,67,69) 58.0743 calculate D2E/DX2 analytically ! ! D256 D(1,66,67,70) -179.8604 calculate D2E/DX2 analytically ! ! D257 D(72,66,67,68) 64.3765 calculate D2E/DX2 analytically ! ! D258 D(72,66,67,69) -177.5714 calculate D2E/DX2 analytically ! ! D259 D(72,66,67,70) -55.506 calculate D2E/DX2 analytically ! ! D260 D(73,66,67,68) -179.6646 calculate D2E/DX2 analytically ! ! D261 D(73,66,67,69) -61.6125 calculate D2E/DX2 analytically ! ! D262 D(73,66,67,70) 60.4529 calculate D2E/DX2 analytically ! ! D263 D(1,66,73,74) -6.2365 calculate D2E/DX2 analytically ! ! D264 D(1,66,73,75) 173.2595 calculate D2E/DX2 analytically ! ! D265 D(67,66,73,74) 117.2537 calculate D2E/DX2 analytically ! ! D266 D(67,66,73,75) -63.2503 calculate D2E/DX2 analytically ! ! D267 D(72,66,73,74) -125.3438 calculate D2E/DX2 analytically ! ! D268 D(72,66,73,75) 54.1522 calculate D2E/DX2 analytically ! ! D269 D(1,71,74,29) 171.4761 calculate D2E/DX2 analytically ! ! D270 D(1,71,74,73) 15.5321 calculate D2E/DX2 analytically ! ! D271 D(2,71,74,29) -15.828 calculate D2E/DX2 analytically ! ! D272 D(2,71,74,73) -171.7719 calculate D2E/DX2 analytically ! ! D273 D(3,71,74,29) -95.4362 calculate D2E/DX2 analytically ! ! D274 D(3,71,74,73) 108.6199 calculate D2E/DX2 analytically ! ! D275 D(4,71,74,29) 70.6983 calculate D2E/DX2 analytically ! ! D276 D(4,71,74,73) -85.2457 calculate D2E/DX2 analytically ! ! D277 D(66,73,74,29) -135.5719 calculate D2E/DX2 analytically ! ! D278 D(66,73,74,71) -8.4209 calculate D2E/DX2 analytically ! ! D279 D(75,73,74,29) 44.955 calculate D2E/DX2 analytically ! ! D280 D(75,73,74,71) 172.1061 calculate D2E/DX2 analytically ! ! D281 D(66,73,75,76) 178.966 calculate D2E/DX2 analytically ! ! D282 D(74,73,75,76) -1.5557 calculate D2E/DX2 analytically ! ! D283 D(73,75,76,77) 60.0377 calculate D2E/DX2 analytically ! ! D284 D(73,75,76,78) 179.4211 calculate D2E/DX2 analytically ! ! D285 D(73,75,76,79) -61.1946 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 Sat May 16 06:05:17 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l202.exe) Stoichiometry C30H41AlN2O5 Framework group C1[X(C30H41AlN2O5)] Deg. of freedom 231 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.13D-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 8 0 -1.327636 -0.122119 1.584719 2 7 0 1.094022 0.960957 -1.332787 3 7 0 -1.704626 1.275264 -1.014343 4 8 0 1.360517 -0.511342 0.956622 5 8 0 -0.654525 -1.358878 -0.754571 6 6 0 2.435549 -1.048829 0.402042 7 6 0 3.348856 -1.740584 1.231410 8 6 0 4.499757 -2.287394 0.678092 9 1 0 5.189921 -2.820147 1.331327 10 6 0 4.803455 -2.174687 -0.683155 11 6 0 3.902775 -1.480620 -1.483604 12 1 0 4.115422 -1.361510 -2.545747 13 6 0 2.724802 -0.929217 -0.972080 14 6 0 3.038387 -1.867381 2.697654 15 1 0 2.944883 -0.882010 3.170313 16 1 0 3.820114 -2.427948 3.219992 17 6 0 0.299753 1.626094 -2.405115 18 6 0 -0.978668 2.261907 -1.849994 19 1 0 2.081208 -2.378907 2.853133 20 6 0 6.053226 -2.796471 -1.257214 21 1 0 5.923073 -3.872181 -1.430760 22 1 0 6.906118 -2.679004 -0.579535 23 1 0 6.320057 -2.340072 -2.216118 24 6 0 1.777165 -0.239211 -1.920466 25 1 0 0.981573 -0.924694 -2.225663 26 1 0 2.329976 0.070352 -2.818176 27 6 0 2.129647 1.958970 -0.898849 28 1 0 3.068553 1.427812 -0.737209 29 1 0 1.834137 2.386649 0.055658 30 6 0 2.243248 3.035123 -1.998110 31 1 0 3.259895 3.098635 -2.393735 32 1 0 1.993530 4.019803 -1.593194 33 6 0 1.245880 2.619023 -3.090929 34 1 0 1.763550 2.123512 -3.917510 35 1 0 0.703047 3.468056 -3.516245 36 1 0 -0.002143 0.847752 -3.109860 37 1 0 -1.606936 2.520976 -2.718584 38 6 0 -0.846110 3.509600 -0.970779 39 1 0 0.048332 3.464019 -0.351860 40 1 0 -0.784354 4.412354 -1.584020 41 6 0 -2.099652 3.485174 -0.078097 42 1 0 -1.855202 3.747994 0.954503 43 1 0 -2.844297 4.207142 -0.423638 44 6 0 -2.662093 2.054709 -0.185266 45 1 0 -3.637939 2.068470 -0.685911 46 1 0 -2.789566 1.549939 0.772481 47 6 0 -2.438172 0.321547 -1.897331 48 1 0 -3.267636 0.859622 -2.378304 49 1 0 -1.743967 0.014931 -2.684513 50 6 0 -2.922847 -0.914996 -1.206323 51 6 0 -4.266145 -1.274554 -1.123696 52 1 0 -5.023560 -0.608468 -1.535772 53 6 0 -4.647351 -2.476013 -0.529743 54 6 0 -3.638264 -3.305580 -0.023937 55 1 0 -3.920294 -4.247076 0.446519 56 6 0 -2.287925 -2.971344 -0.082660 57 6 0 -1.929223 -1.752048 -0.683853 58 6 0 -6.097416 -2.885627 -0.433893 59 1 0 -6.290287 -3.814504 -0.984172 60 1 0 -6.757123 -2.113720 -0.843133 61 1 0 -6.395129 -3.060441 0.606830 62 6 0 -1.213316 -3.843806 0.504804 63 1 0 -0.669070 -3.304669 1.289079 64 1 0 -0.473024 -4.127631 -0.251675 65 1 0 -1.635816 -4.756450 0.936993 66 6 0 -1.147578 0.553714 2.761800 67 6 0 -0.475027 -0.294043 3.851414 68 1 0 -1.110811 -1.161670 4.047164 69 1 0 0.494705 -0.647110 3.489613 70 1 0 -0.344712 0.267603 4.782311 71 13 0 -0.172698 0.116304 0.197086 72 1 0 -2.105113 0.939249 3.157325 73 6 0 -0.298011 1.771902 2.445171 74 8 0 0.167897 1.901050 1.317969 75 8 0 -0.101211 2.651831 3.393464 76 6 0 0.724619 3.784730 3.077617 77 1 0 0.285142 4.348900 2.252059 78 1 0 0.748643 4.384785 3.984872 79 1 0 1.728164 3.449270 2.807891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1244056 0.0922944 0.0797870 Leave Link 202 at Sat May 16 06:05:17 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 686 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. 686 basis functions, 1306 primitive gaussians, 724 cartesian basis functions 144 alpha electrons 144 beta electrons nuclear repulsion energy 5168.8901987906 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= 79 NActive= 79 NUniq= 79 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T R6Disp: Dispersion energy = -0.0922258246 Hartrees. Nuclear repulsion after empirical dispersion term = 5168.7979729660 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= 79. 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 = 79 GePol: Total number of spheres = 79 GePol: Number of exposed spheres = 77 ( 97.47%) GePol: Number of points = 4531 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.18D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 345 GePol: Fraction of low-weight points (<1% of avg) = 7.61% GePol: Cavity surface area = 580.647 Ang**2 GePol: Cavity volume = 722.442 Ang**3 Leave Link 301 at Sat May 16 06:05:18 2015, MaxMem= 5426380800 cpu: 1.2 (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= 686 RedAO= T NBF= 686 NBsUse= 686 1.00D-06 NBFU= 686 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 5115 NPtTot= 653240 NUsed= 690085 NTot= 690117 NSgBfM= 689 689 692 692 692 NAtAll= 79 79. Leave Link 302 at Sat May 16 06:05:19 2015, MaxMem= 5426380800 cpu: 20.4 (Enter /apps/gaussian/g09_c01/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat May 16 06:05:19 2015, MaxMem= 5426380800 cpu: 1.8 (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) 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) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat May 16 06:05:21 2015, MaxMem= 5426380800 cpu: 22.3 (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. 689361 words used for storage of precomputed grid. IEnd= 2294168 IEndB= 2294168 NGot= 5426380800 MDV= 5424628173 LenX= 5424628173 LenY= 5424103273 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= -1895.84662452885 DIIS: error= 4.83D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1895.84662452885 IErMin= 1 ErrMin= 4.83D-08 ErrMax= 4.83D-08 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=4.04D-07 OVMax= 5.00D-07 Error on total polarization charges = 0.00865 SCF Done: E(RwB97XD) = -1895.84662453 A.U. after 1 cycles Convg = 0.5941D-08 -V/T = 2.0049 KE= 1.886556011686D+03 PE=-1.477234252211D+04 EE= 5.821141912928D+03 Leave Link 502 at Sat May 16 06:07:03 2015, MaxMem= 5426380800 cpu: 1178.0 (Enter /apps/gaussian/g09_c01/g09/l801.exe) Range of M.O.s used for correlation: 1 686 NBasis= 686 NAE= 144 NBE= 144 NFC= 0 NFV= 0 NROrb= 686 NOA= 144 NOB= 144 NVA= 542 NVB= 542 **** Warning!!: The largest alpha MO coefficient is 0.23476526D+02 Leave Link 801 at Sat May 16 06:07:03 2015, MaxMem= 5426380800 cpu: 0.2 (Enter /apps/gaussian/g09_c01/g09/l1101.exe) Using compressed storage, NAtomX= 79. Will process 80 centers per pass. R6Disp: Adding dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Sat May 16 06:07:07 2015, MaxMem= 5426380800 cpu: 45.9 (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 Sat May 16 06:07:07 2015, MaxMem= 5426380800 cpu: 1.9 (Enter /apps/gaussian/g09_c01/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 79. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 5426380064. G2DrvN: will do 80 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 = 228 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 Sat May 16 06:29:42 2015, MaxMem= 5426380800 cpu: 16246.0 (Enter /apps/gaussian/g09_c01/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111 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= 5426380006 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 240 degrees of freedom in the 1st order CPHF. IDoFFX=5. 240 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 1.70D+02 3.79D+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 240 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.25D+01 2.88D-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 237 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.21D-01 4.88D-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 237 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 2.18D-03 3.31D-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 237 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-05 2.10D-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 237 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 7.25D-08 1.50D-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 202 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 3.77D-10 1.57D-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 30 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.88D-12 1.09D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 1.33D-14 1.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 9.18D-17 1.18D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 1664 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 415.81 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 Sat May 16 09:09:46 2015, MaxMem= 5426380800 cpu: 115147.0 (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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.14873 -19.32699 -19.27523 -19.18951 -19.18846 Alpha occ. eigenvalues -- -19.17835 -14.46810 -14.46200 -10.44953 -10.36195 Alpha occ. eigenvalues -- -10.34823 -10.33804 -10.33786 -10.32605 -10.32187 Alpha occ. eigenvalues -- -10.31967 -10.31852 -10.31816 -10.31580 -10.30133 Alpha occ. eigenvalues -- -10.29916 -10.29736 -10.29731 -10.27924 -10.27784 Alpha occ. eigenvalues -- -10.27752 -10.27545 -10.27496 -10.27474 -10.27368 Alpha occ. eigenvalues -- -10.27338 -10.27227 -10.27197 -10.27151 -10.27089 Alpha occ. eigenvalues -- -10.27013 -10.26561 -10.25995 -4.21538 -2.75595 Alpha occ. eigenvalues -- -2.75510 -2.75452 -1.25537 -1.16400 -1.09143 Alpha occ. eigenvalues -- -1.08130 -1.06781 -1.06553 -1.04422 -0.93550 Alpha occ. eigenvalues -- -0.93334 -0.90734 -0.89377 -0.87762 -0.86900 Alpha occ. eigenvalues -- -0.85685 -0.85385 -0.84766 -0.84460 -0.82391 Alpha occ. eigenvalues -- -0.81616 -0.78290 -0.77749 -0.76102 -0.75705 Alpha occ. eigenvalues -- -0.74632 -0.74062 -0.73470 -0.71201 -0.69970 Alpha occ. eigenvalues -- -0.68671 -0.67990 -0.66558 -0.65990 -0.65543 Alpha occ. eigenvalues -- -0.64235 -0.63780 -0.63152 -0.62687 -0.60681 Alpha occ. eigenvalues -- -0.60349 -0.59611 -0.58720 -0.57738 -0.56723 Alpha occ. eigenvalues -- -0.56414 -0.55967 -0.55518 -0.54566 -0.54100 Alpha occ. eigenvalues -- -0.53833 -0.53328 -0.52452 -0.51777 -0.51521 Alpha occ. eigenvalues -- -0.51437 -0.50411 -0.49907 -0.49651 -0.49261 Alpha occ. eigenvalues -- -0.49073 -0.48583 -0.48279 -0.48156 -0.47987 Alpha occ. eigenvalues -- -0.47829 -0.47681 -0.47306 -0.47179 -0.46849 Alpha occ. eigenvalues -- -0.46578 -0.46319 -0.46193 -0.45656 -0.45160 Alpha occ. eigenvalues -- -0.44831 -0.44524 -0.44143 -0.43868 -0.43622 Alpha occ. eigenvalues -- -0.43455 -0.43177 -0.42667 -0.42231 -0.42168 Alpha occ. eigenvalues -- -0.41596 -0.41147 -0.40912 -0.40706 -0.40419 Alpha occ. eigenvalues -- -0.40294 -0.39712 -0.38890 -0.38008 -0.37833 Alpha occ. eigenvalues -- -0.36756 -0.35119 -0.33345 -0.32624 -0.32074 Alpha occ. eigenvalues -- -0.29735 -0.29671 -0.25797 -0.25182 Alpha virt. eigenvalues -- 0.05331 0.07967 0.08432 0.08598 0.08987 Alpha virt. eigenvalues -- 0.09495 0.09733 0.10097 0.10654 0.14004 Alpha virt. eigenvalues -- 0.14950 0.15499 0.15827 0.16303 0.17770 Alpha virt. eigenvalues -- 0.18137 0.18306 0.18724 0.19041 0.19471 Alpha virt. eigenvalues -- 0.19895 0.20014 0.20784 0.21085 0.21119 Alpha virt. eigenvalues -- 0.21515 0.21849 0.22129 0.22411 0.22481 Alpha virt. eigenvalues -- 0.22724 0.22916 0.23268 0.23492 0.23752 Alpha virt. eigenvalues -- 0.23993 0.24249 0.24497 0.24658 0.25138 Alpha virt. eigenvalues -- 0.25461 0.26213 0.26361 0.26635 0.26749 Alpha virt. eigenvalues -- 0.27134 0.27456 0.27627 0.27961 0.28286 Alpha virt. eigenvalues -- 0.28546 0.28871 0.29001 0.29235 0.29596 Alpha virt. eigenvalues -- 0.29911 0.30327 0.30698 0.30848 0.31162 Alpha virt. eigenvalues -- 0.31824 0.31971 0.32167 0.32580 0.33038 Alpha virt. eigenvalues -- 0.33160 0.33307 0.33520 0.34249 0.34300 Alpha virt. eigenvalues -- 0.34782 0.35179 0.35353 0.35471 0.36079 Alpha virt. eigenvalues -- 0.36235 0.36426 0.36823 0.37004 0.37717 Alpha virt. eigenvalues -- 0.37857 0.38683 0.38883 0.39481 0.39622 Alpha virt. eigenvalues -- 0.40306 0.40602 0.41300 0.41534 0.42034 Alpha virt. eigenvalues -- 0.42250 0.42737 0.43344 0.44247 0.44477 Alpha virt. eigenvalues -- 0.45089 0.45624 0.45734 0.46243 0.46636 Alpha virt. eigenvalues -- 0.47201 0.47924 0.48314 0.48707 0.48778 Alpha virt. eigenvalues -- 0.49100 0.49583 0.49747 0.50478 0.50962 Alpha virt. eigenvalues -- 0.51546 0.52391 0.53011 0.53334 0.53923 Alpha virt. eigenvalues -- 0.54690 0.54860 0.56317 0.56725 0.58250 Alpha virt. eigenvalues -- 0.58724 0.59525 0.60339 0.61687 0.62231 Alpha virt. eigenvalues -- 0.63325 0.63754 0.64153 0.64687 0.64948 Alpha virt. eigenvalues -- 0.65925 0.66158 0.66935 0.67087 0.67773 Alpha virt. eigenvalues -- 0.68026 0.68309 0.68601 0.69082 0.69790 Alpha virt. eigenvalues -- 0.70145 0.70577 0.70857 0.71335 0.71887 Alpha virt. eigenvalues -- 0.72321 0.72435 0.72808 0.73421 0.73734 Alpha virt. eigenvalues -- 0.74138 0.74498 0.75037 0.75617 0.75854 Alpha virt. eigenvalues -- 0.76232 0.76724 0.78181 0.78215 0.78838 Alpha virt. eigenvalues -- 0.79668 0.80309 0.80713 0.81250 0.81380 Alpha virt. eigenvalues -- 0.82548 0.82882 0.83291 0.83717 0.84005 Alpha virt. eigenvalues -- 0.85067 0.85544 0.86059 0.86192 0.86993 Alpha virt. eigenvalues -- 0.87353 0.87751 0.88218 0.88460 0.88839 Alpha virt. eigenvalues -- 0.89672 0.89983 0.90397 0.90883 0.91073 Alpha virt. eigenvalues -- 0.91711 0.92022 0.93090 0.93412 0.93526 Alpha virt. eigenvalues -- 0.93929 0.94424 0.94857 0.95153 0.95286 Alpha virt. eigenvalues -- 0.95506 0.96113 0.96304 0.96528 0.96965 Alpha virt. eigenvalues -- 0.97092 0.97394 0.97685 0.97891 0.98277 Alpha virt. eigenvalues -- 0.98583 0.98726 0.99160 0.99542 1.00023 Alpha virt. eigenvalues -- 1.00355 1.00832 1.01232 1.01548 1.02459 Alpha virt. eigenvalues -- 1.02661 1.02856 1.03327 1.03584 1.04008 Alpha virt. eigenvalues -- 1.04232 1.04729 1.05166 1.05426 1.06212 Alpha virt. eigenvalues -- 1.06419 1.06464 1.06768 1.07125 1.07287 Alpha virt. eigenvalues -- 1.07794 1.08334 1.08486 1.08812 1.09512 Alpha virt. eigenvalues -- 1.09945 1.10361 1.11113 1.11460 1.11819 Alpha virt. eigenvalues -- 1.12423 1.12635 1.13593 1.14244 1.14932 Alpha virt. eigenvalues -- 1.15549 1.16341 1.16702 1.17643 1.18213 Alpha virt. eigenvalues -- 1.19067 1.19696 1.20713 1.20848 1.21523 Alpha virt. eigenvalues -- 1.22582 1.22848 1.24393 1.24634 1.25534 Alpha virt. eigenvalues -- 1.25760 1.26521 1.27008 1.27305 1.27933 Alpha virt. eigenvalues -- 1.28683 1.30084 1.30885 1.31349 1.32060 Alpha virt. eigenvalues -- 1.32393 1.32798 1.34119 1.34351 1.35652 Alpha virt. eigenvalues -- 1.36179 1.36976 1.38084 1.38497 1.39215 Alpha virt. eigenvalues -- 1.39863 1.41326 1.41527 1.42483 1.42942 Alpha virt. eigenvalues -- 1.44382 1.45098 1.45946 1.47611 1.48001 Alpha virt. eigenvalues -- 1.48637 1.49219 1.50183 1.50449 1.51005 Alpha virt. eigenvalues -- 1.51719 1.52304 1.53069 1.55314 1.56154 Alpha virt. eigenvalues -- 1.56494 1.57035 1.58102 1.59588 1.60145 Alpha virt. eigenvalues -- 1.60413 1.61112 1.61278 1.63389 1.63575 Alpha virt. eigenvalues -- 1.64190 1.65493 1.66121 1.67067 1.67919 Alpha virt. eigenvalues -- 1.68548 1.68979 1.70424 1.72135 1.72352 Alpha virt. eigenvalues -- 1.74789 1.75203 1.76631 1.77802 1.77948 Alpha virt. eigenvalues -- 1.78504 1.80256 1.80456 1.82182 1.82768 Alpha virt. eigenvalues -- 1.84378 1.84860 1.85783 1.87817 1.88100 Alpha virt. eigenvalues -- 1.88326 1.89114 1.90563 1.91211 1.91766 Alpha virt. eigenvalues -- 1.92725 1.93265 1.93730 1.94361 1.94655 Alpha virt. eigenvalues -- 1.95216 1.95814 1.96506 1.96688 1.97613 Alpha virt. eigenvalues -- 1.98311 1.98542 1.99118 1.99574 1.99879 Alpha virt. eigenvalues -- 2.00235 2.00943 2.01148 2.01502 2.01575 Alpha virt. eigenvalues -- 2.01836 2.02090 2.02406 2.02516 2.02975 Alpha virt. eigenvalues -- 2.04334 2.05020 2.06135 2.07461 2.08333 Alpha virt. eigenvalues -- 2.09036 2.09263 2.09876 2.10555 2.11152 Alpha virt. eigenvalues -- 2.11651 2.12357 2.13001 2.13821 2.15227 Alpha virt. eigenvalues -- 2.16493 2.16886 2.18147 2.18208 2.19090 Alpha virt. eigenvalues -- 2.20381 2.20856 2.21050 2.22132 2.22731 Alpha virt. eigenvalues -- 2.23772 2.24114 2.24402 2.24821 2.25344 Alpha virt. eigenvalues -- 2.25550 2.26385 2.26732 2.28254 2.28967 Alpha virt. eigenvalues -- 2.29306 2.29563 2.30583 2.30721 2.31537 Alpha virt. eigenvalues -- 2.32125 2.32725 2.33480 2.34037 2.36065 Alpha virt. eigenvalues -- 2.36400 2.36901 2.37938 2.38618 2.38809 Alpha virt. eigenvalues -- 2.40359 2.40478 2.41688 2.41887 2.42552 Alpha virt. eigenvalues -- 2.43310 2.43798 2.44094 2.44241 2.45771 Alpha virt. eigenvalues -- 2.46023 2.46582 2.47142 2.47406 2.47858 Alpha virt. eigenvalues -- 2.48705 2.49011 2.49594 2.49971 2.50608 Alpha virt. eigenvalues -- 2.51173 2.52202 2.52652 2.54127 2.54443 Alpha virt. eigenvalues -- 2.56880 2.57811 2.58432 2.60532 2.62429 Alpha virt. eigenvalues -- 2.63742 2.64569 2.66403 2.68173 2.70674 Alpha virt. eigenvalues -- 2.72184 2.73148 2.74482 2.75461 2.76270 Alpha virt. eigenvalues -- 2.76855 2.77945 2.78631 2.80519 2.81768 Alpha virt. eigenvalues -- 2.82186 2.84430 2.85008 2.87083 2.87791 Alpha virt. eigenvalues -- 2.89371 2.89729 2.92185 2.92809 2.93949 Alpha virt. eigenvalues -- 2.95934 2.96093 2.97557 3.00072 3.00934 Alpha virt. eigenvalues -- 3.01394 3.01633 3.04194 3.06336 3.08386 Alpha virt. eigenvalues -- 3.09383 3.10459 3.11887 3.13431 3.14360 Alpha virt. eigenvalues -- 3.15807 3.16225 3.17450 3.17693 3.19302 Alpha virt. eigenvalues -- 3.20071 3.23540 3.24973 3.28937 3.30652 Alpha virt. eigenvalues -- 3.35481 3.39676 3.41025 3.47382 3.49988 Alpha virt. eigenvalues -- 3.50960 3.56348 3.60388 3.61438 3.74148 Alpha virt. eigenvalues -- 3.81681 3.92656 3.93201 3.93919 4.32728 Alpha virt. eigenvalues -- 4.35566 4.46157 4.47934 4.57144 4.58183 Alpha virt. eigenvalues -- 5.04077 5.05293 5.23470 5.24183 5.28044 Alpha virt. eigenvalues -- 5.30285 5.33297 5.35768 5.41006 5.44035 Alpha virt. eigenvalues -- 5.50294 5.54430 5.66615 5.71917 5.76203 Alpha virt. eigenvalues -- 5.80152 8.51531 8.60115 8.62522 35.64849 Alpha virt. eigenvalues -- 35.69766 50.00381 50.10918 50.18529 50.19561 Alpha virt. eigenvalues -- 50.21109 121.15406 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.818660 2 N -1.047004 3 N -0.794554 4 O -0.829584 5 O -0.909731 6 C 0.239364 7 C 0.088210 8 C -0.289209 9 H 0.147095 10 C 0.141512 11 C -0.296580 12 H 0.148457 13 C 0.080819 14 C -0.580206 15 H 0.186181 16 H 0.164937 17 C -0.005108 18 C -0.011528 19 H 0.198467 20 C -0.579449 21 H 0.180117 22 H 0.173556 23 H 0.170931 24 C -0.292811 25 H 0.301279 26 H 0.222181 27 C -0.208170 28 H 0.243288 29 H 0.251944 30 C -0.351985 31 H 0.191499 32 H 0.184873 33 C -0.342531 34 H 0.205083 35 H 0.184853 36 H 0.230899 37 H 0.217130 38 C -0.350972 39 H 0.228389 40 H 0.183283 41 C -0.359780 42 H 0.191860 43 H 0.187141 44 C -0.215299 45 H 0.212854 46 H 0.263437 47 C -0.285324 48 H 0.211655 49 H 0.239157 50 C 0.121454 51 C -0.304198 52 H 0.149972 53 C 0.143144 54 C -0.288096 55 H 0.148418 56 C 0.117727 57 C 0.225319 58 C -0.581044 59 H 0.176940 60 H 0.170828 61 H 0.177947 62 C -0.592771 63 H 0.227345 64 H 0.193786 65 H 0.163939 66 C 0.005686 67 C -0.551737 68 H 0.202308 69 H 0.228050 70 H 0.186269 71 Al 2.335052 72 H 0.183249 73 C 0.461763 74 O -0.626099 75 O -0.283471 76 C -0.365858 77 H 0.217259 78 H 0.225154 79 H 0.229698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.818660 2 N -1.047004 3 N -0.794554 4 O -0.829584 5 O -0.909731 6 C 0.239364 7 C 0.088210 8 C -0.142113 10 C 0.141512 11 C -0.148123 13 C 0.080819 14 C -0.030621 17 C 0.225792 18 C 0.205602 20 C -0.054846 24 C 0.230649 27 C 0.287062 30 C 0.024387 33 C 0.047406 38 C 0.060700 41 C 0.019220 44 C 0.260992 47 C 0.165489 50 C 0.121454 51 C -0.154226 53 C 0.143144 54 C -0.139678 56 C 0.117727 57 C 0.225319 58 C -0.055330 62 C -0.007701 66 C 0.188935 67 C 0.064890 71 Al 2.335052 73 C 0.461763 74 O -0.626099 75 O -0.283471 76 C 0.306254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -1.143604 2 N -0.818351 3 N -0.849962 4 O -1.463144 5 O -1.400859 6 C 0.763495 7 C -0.070914 8 C 0.032815 9 H 0.002692 10 C -0.112155 11 C 0.030914 12 H 0.010039 13 C -0.170565 14 C 0.105340 15 H -0.031831 16 H -0.033400 17 C 0.309100 18 C 0.336600 19 H -0.020913 20 C 0.130717 21 H -0.062297 22 H -0.041657 23 H -0.028658 24 C 0.402949 25 H 0.020057 26 H -0.057843 27 C 0.231805 28 H 0.018600 29 H 0.029002 30 C 0.053388 31 H -0.026192 32 H -0.027620 33 C 0.042491 34 H -0.029520 35 H -0.009971 36 H -0.016580 37 H -0.086630 38 C 0.021045 39 H 0.014432 40 H -0.028998 41 C 0.101133 42 H -0.043861 43 H -0.041549 44 C 0.273928 45 H -0.049148 46 H 0.020750 47 C 0.489188 48 H -0.069122 49 H -0.032314 50 C -0.169428 51 C 0.009902 52 H 0.009056 53 C -0.078510 54 C 0.012271 55 H 0.003831 56 C -0.054819 57 C 0.715357 58 C 0.125425 59 H -0.055318 60 H -0.025273 61 H -0.047940 62 C 0.096237 63 H -0.014899 64 H -0.021905 65 H -0.033201 66 C 0.566449 67 C 0.013021 68 H -0.006395 69 H 0.036034 70 H -0.022715 71 Al 2.573883 72 H -0.078565 73 C 1.314419 74 O -1.070772 75 O -0.991155 76 C 0.498625 77 H -0.000901 78 H 0.018941 79 H 0.005526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -1.143604 2 N -0.818351 3 N -0.849962 4 O -1.463144 5 O -1.400859 6 C 0.763495 7 C -0.070914 8 C 0.035507 9 H 0.000000 10 C -0.112155 11 C 0.040953 12 H 0.000000 13 C -0.170565 14 C 0.019196 15 H 0.000000 16 H 0.000000 17 C 0.292521 18 C 0.249970 19 H 0.000000 20 C -0.001895 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.365163 25 H 0.000000 26 H 0.000000 27 C 0.279407 28 H 0.000000 29 H 0.000000 30 C -0.000424 31 H 0.000000 32 H 0.000000 33 C 0.002999 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.006479 39 H 0.000000 40 H 0.000000 41 C 0.015722 42 H 0.000000 43 H 0.000000 44 C 0.245530 45 H 0.000000 46 H 0.000000 47 C 0.387751 48 H 0.000000 49 H 0.000000 50 C -0.169428 51 C 0.018958 52 H 0.000000 53 C -0.078510 54 C 0.016102 55 H 0.000000 56 C -0.054819 57 C 0.715357 58 C -0.003106 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 C 0.026231 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 C 0.487884 67 C 0.019944 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 Al 2.573883 72 H 0.000000 73 C 1.314419 74 O -1.070772 75 O -0.991155 76 C 0.522190 77 H 0.000000 78 H 0.000000 79 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16451.3050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3613 Y= 11.2273 Z= -1.9062 Tot= 11.3937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -229.2347 YY= -208.4050 ZZ= -211.7353 XY= -1.6793 XZ= 0.4883 YZ= -0.7184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7764 YY= 8.0533 ZZ= 4.7230 XY= -1.6793 XZ= 0.4883 YZ= -0.7184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2450 YYY= 133.4641 ZZZ= 19.1454 XYY= 3.1701 XXY= 31.0051 XXZ= -7.8503 XZZ= 23.4591 YZZ= 61.6754 YYZ= 49.0363 XYZ= 17.5132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10745.6049 YYYY= -6502.9948 ZZZZ= -4384.0654 XXXY= -83.7362 XXXZ= 16.8105 YYYX= 79.3699 YYYZ= 133.4496 ZZZX= -28.6084 ZZZY= 71.3758 XXYY= -2851.8537 XXZZ= -2504.8847 YYZZ= -1742.2591 XXYZ= -41.3679 YYXZ= 32.6575 ZZXY= 11.0137 N-N= 5.168797972966D+03 E-N=-1.477234248235D+04 KE= 1.886556011686D+03 Exact polarizability: 463.716 -19.677 400.766 -9.304 -29.713 382.950 Approx polarizability: 411.716 -19.430 364.486 -9.011 -24.105 374.861 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat May 16 09:09:47 2015, MaxMem= 5426380800 cpu: 13.8 (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 = 228 Leave Link 701 at Sat May 16 09:12:40 2015, MaxMem= 5426380800 cpu: 2074.7 (Enter /apps/gaussian/g09_c01/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat May 16 09:12:40 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 Sat May 16 09:50:03 2015, MaxMem= 5426380800 cpu: 26892.2 (Enter /apps/gaussian/g09_c01/g09/l716.exe) Dipole = 1.42132137D-01 4.41714355D+00-7.49963080D-01 Polarizability= 4.63715616D+02-1.96767874D+01 4.00765970D+02 -9.30401412D+00-2.97129306D+01 3.82950100D+02 Full mass-weighted force constant matrix: Low frequencies --- -7.9944 -3.6298 -0.0007 -0.0004 0.0004 10.8414 Low frequencies --- 19.7830 30.9494 38.8807 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 -- 19.7462 30.9085 38.8121 Red. masses -- 4.6140 4.5026 4.1938 Frc consts -- 0.0011 0.0025 0.0037 IR Inten -- 0.8764 1.0391 0.4063 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.01 -0.02 0.03 -0.08 0.00 -0.03 -0.02 -0.08 2 7 -0.01 -0.04 -0.01 0.02 -0.03 0.01 0.01 0.03 -0.02 3 7 -0.01 -0.01 -0.01 0.02 0.00 0.02 0.00 0.01 -0.05 4 8 -0.04 -0.06 -0.02 0.02 -0.06 -0.02 -0.02 0.03 -0.01 5 8 -0.05 -0.03 -0.02 -0.01 -0.02 -0.03 0.04 0.02 -0.08 6 6 0.01 0.00 0.00 0.03 -0.04 -0.02 -0.02 0.01 0.00 7 6 0.04 0.07 0.03 0.04 -0.03 -0.02 -0.05 -0.03 0.01 8 6 0.08 0.14 0.05 0.06 0.00 -0.03 -0.05 -0.04 0.02 9 1 0.11 0.20 0.06 0.07 0.01 -0.03 -0.08 -0.07 0.03 10 6 0.09 0.14 0.05 0.06 0.03 -0.02 -0.01 -0.01 0.03 11 6 0.06 0.07 0.03 0.05 0.02 -0.02 0.02 0.02 0.02 12 1 0.07 0.07 0.03 0.05 0.04 -0.02 0.04 0.03 0.03 13 6 0.02 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 0.01 14 6 0.03 0.08 0.02 0.04 -0.05 -0.03 -0.09 -0.06 -0.01 15 1 -0.04 0.08 0.00 0.05 -0.06 -0.01 -0.09 -0.07 0.02 16 1 0.07 0.14 0.04 0.04 -0.06 -0.03 -0.12 -0.08 0.00 17 6 -0.01 -0.04 -0.02 0.02 -0.01 0.02 0.01 0.02 -0.03 18 6 0.00 -0.02 -0.02 0.03 0.00 0.02 0.00 0.01 -0.04 19 1 0.07 0.01 0.03 0.04 -0.05 -0.03 -0.10 -0.04 -0.04 20 6 0.14 0.22 0.08 0.08 0.07 -0.03 -0.01 -0.03 0.05 21 1 0.22 0.20 0.09 0.12 0.06 -0.01 -0.03 -0.02 0.03 22 1 0.13 0.29 0.09 0.08 0.11 -0.04 -0.03 -0.05 0.07 23 1 0.12 0.22 0.07 0.05 0.07 -0.03 0.02 -0.02 0.06 24 6 -0.01 -0.05 0.00 0.02 -0.02 0.00 0.04 0.04 -0.01 25 1 -0.01 -0.06 0.03 0.02 -0.02 0.00 0.05 0.04 -0.04 26 1 -0.03 -0.06 -0.02 0.01 -0.01 -0.01 0.06 0.06 0.01 27 6 -0.01 -0.03 -0.02 0.02 -0.03 0.03 -0.01 0.04 0.00 28 1 -0.01 -0.03 -0.01 0.01 -0.03 0.05 -0.01 0.05 0.03 29 1 -0.01 -0.02 -0.03 0.00 -0.02 0.02 -0.04 0.05 -0.01 30 6 0.00 -0.05 -0.04 0.04 -0.04 0.02 0.01 0.03 -0.01 31 1 0.00 -0.07 -0.04 0.05 -0.07 0.02 0.01 0.01 0.00 32 1 0.01 -0.04 -0.06 0.07 -0.03 0.02 0.01 0.03 -0.02 33 6 0.00 -0.06 -0.03 0.03 -0.02 0.02 0.01 0.02 -0.02 34 1 -0.01 -0.08 -0.03 0.02 -0.01 0.01 0.02 0.03 -0.02 35 1 0.00 -0.06 -0.05 0.04 0.00 0.04 0.01 0.02 -0.02 36 1 -0.02 -0.05 -0.01 0.02 0.00 0.01 0.03 0.01 -0.03 37 1 0.01 -0.01 -0.02 0.03 0.01 0.02 0.01 0.00 -0.05 38 6 0.02 -0.02 -0.02 0.04 0.00 0.02 -0.01 0.01 -0.04 39 1 0.02 -0.03 -0.02 0.04 -0.01 0.02 -0.02 0.01 -0.03 40 1 0.04 -0.02 -0.02 0.05 0.00 0.02 0.00 0.01 -0.04 41 6 0.03 0.00 -0.02 0.04 0.01 0.02 -0.02 0.01 -0.05 42 1 0.03 0.00 -0.02 0.03 0.02 0.02 -0.02 0.01 -0.05 43 1 0.03 0.01 -0.02 0.04 0.00 0.01 -0.02 0.00 -0.06 44 6 0.01 0.01 0.00 0.04 0.01 0.03 -0.01 0.00 -0.05 45 1 0.00 0.02 0.01 0.03 0.01 0.05 0.00 0.00 -0.06 46 1 0.01 0.01 0.00 0.05 0.01 0.04 -0.01 0.01 -0.05 47 6 -0.03 0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.04 48 1 -0.02 0.02 0.00 0.01 0.04 0.02 0.00 -0.02 -0.04 49 1 -0.04 -0.01 -0.01 0.00 0.02 0.01 0.00 0.00 -0.04 50 6 -0.05 0.02 -0.01 -0.01 0.03 0.01 0.03 0.00 -0.01 51 6 -0.06 0.04 0.01 -0.02 0.06 0.05 0.03 0.02 0.08 52 1 -0.05 0.06 0.01 -0.01 0.08 0.07 0.01 0.02 0.11 53 6 -0.08 0.05 0.02 -0.03 0.07 0.06 0.05 0.04 0.14 54 6 -0.09 0.03 0.01 -0.04 0.04 0.03 0.07 0.04 0.10 55 1 -0.10 0.04 0.01 -0.05 0.05 0.03 0.09 0.06 0.15 56 6 -0.08 0.01 -0.01 -0.03 0.01 -0.01 0.07 0.02 0.01 57 6 -0.06 0.00 -0.01 -0.02 0.00 -0.01 0.05 0.01 -0.04 58 6 -0.08 0.09 0.03 -0.04 0.12 0.11 0.05 0.06 0.26 59 1 -0.12 0.10 0.01 -0.10 0.15 0.07 -0.04 0.13 0.17 60 1 -0.07 0.11 0.06 -0.03 0.16 0.18 0.02 0.13 0.43 61 1 -0.07 0.07 0.03 0.00 0.08 0.11 0.17 -0.05 0.27 62 6 -0.10 -0.02 -0.01 -0.04 -0.02 -0.04 0.10 0.04 -0.02 63 1 -0.08 -0.03 -0.02 -0.01 -0.04 -0.04 0.11 0.05 -0.04 64 1 -0.11 -0.03 -0.02 -0.06 -0.03 -0.06 0.08 0.04 -0.03 65 1 -0.11 -0.01 -0.01 -0.05 -0.02 -0.04 0.12 0.04 0.00 66 6 0.00 -0.03 -0.01 -0.01 -0.05 -0.01 -0.05 -0.05 -0.06 67 6 -0.03 -0.07 -0.02 0.05 0.00 0.00 -0.09 -0.08 -0.06 68 1 -0.07 -0.04 -0.03 0.11 -0.04 0.01 -0.11 -0.08 -0.11 69 1 -0.05 -0.10 -0.02 0.07 0.06 0.00 -0.09 -0.08 -0.05 70 1 -0.01 -0.08 -0.02 0.02 0.02 -0.01 -0.11 -0.11 -0.04 71 13 -0.02 -0.03 -0.02 0.02 -0.04 0.00 0.00 0.02 -0.05 72 1 0.01 0.00 -0.01 -0.03 -0.11 -0.01 -0.06 -0.05 -0.07 73 6 0.04 -0.05 0.00 -0.08 -0.01 -0.02 -0.04 -0.05 -0.01 74 8 0.02 -0.04 -0.01 -0.02 -0.05 0.00 -0.04 0.00 0.00 75 8 0.09 -0.09 0.02 -0.20 0.06 -0.06 -0.02 -0.09 0.03 76 6 0.14 -0.11 0.04 -0.29 0.12 -0.09 0.00 -0.10 0.09 77 1 0.15 -0.08 0.06 -0.32 0.03 -0.13 0.02 -0.05 0.11 78 1 0.18 -0.14 0.05 -0.38 0.17 -0.12 0.01 -0.14 0.12 79 1 0.12 -0.15 0.02 -0.25 0.20 -0.04 0.00 -0.11 0.08 4 5 6 A A A Frequencies -- 48.2974 52.3011 60.0851 Red. masses -- 3.6635 3.5012 1.0468 Frc consts -- 0.0050 0.0056 0.0022 IR Inten -- 0.0644 0.0892 0.1328 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 2 7 0.01 0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 3 7 0.02 -0.05 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 4 8 0.02 0.00 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 5 8 0.01 -0.04 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 -0.03 0.07 0.13 0.02 0.00 0.00 0.00 8 6 0.02 -0.01 -0.04 0.04 0.08 0.01 0.00 0.00 0.00 9 1 0.02 -0.01 -0.05 0.07 0.14 0.02 0.00 0.00 0.00 10 6 0.01 0.00 -0.04 -0.03 -0.05 -0.02 0.00 0.00 0.00 11 6 0.01 0.01 -0.03 -0.05 -0.08 -0.02 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 -0.09 -0.16 -0.04 0.00 0.00 0.00 13 6 0.01 0.01 -0.02 -0.02 -0.03 -0.01 0.00 0.00 0.00 14 6 0.03 -0.02 -0.03 0.15 0.28 0.05 0.00 0.00 0.00 15 1 0.03 -0.02 -0.02 0.09 0.33 -0.06 0.00 0.00 0.00 16 1 0.03 -0.03 -0.04 0.23 0.41 0.08 0.00 0.00 0.00 17 6 0.03 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.02 -0.03 0.20 0.22 0.16 0.00 0.00 0.00 20 6 0.01 0.01 -0.05 -0.09 -0.14 -0.04 0.00 0.00 0.00 21 1 0.01 0.01 -0.05 -0.21 -0.12 -0.12 0.00 0.00 0.00 22 1 0.01 0.01 -0.06 -0.09 -0.29 -0.01 0.00 0.00 0.00 23 1 -0.01 0.00 -0.06 -0.02 -0.10 0.00 0.00 0.00 0.00 24 6 0.01 0.02 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 25 1 0.01 0.02 -0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 26 1 0.00 0.02 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 27 6 0.01 0.01 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 28 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.00 0.00 0.00 29 1 0.04 -0.05 0.06 0.01 -0.04 0.01 0.00 0.00 0.01 30 6 -0.03 0.07 0.08 0.01 -0.01 0.02 0.00 0.01 0.01 31 1 -0.02 0.16 0.11 0.01 0.00 0.03 0.00 0.02 0.01 32 1 -0.10 0.04 0.13 0.00 -0.02 0.03 -0.01 0.01 0.01 33 6 0.03 0.06 0.04 0.02 0.00 0.01 0.00 0.01 0.00 34 1 0.07 0.08 0.06 0.03 0.00 0.01 0.01 0.01 0.01 35 1 0.02 0.05 0.03 0.03 0.00 0.00 0.00 0.01 0.00 36 1 0.06 0.05 -0.03 0.01 0.01 -0.02 0.01 0.01 0.00 37 1 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 38 6 -0.04 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 39 1 -0.05 -0.03 0.04 0.01 -0.02 0.01 -0.01 0.00 0.00 40 1 -0.04 -0.01 0.05 0.04 0.00 0.01 0.00 0.00 0.00 41 6 -0.06 -0.08 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 42 1 -0.09 -0.11 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 43 1 -0.07 -0.08 0.00 0.01 0.00 -0.03 -0.01 -0.01 0.00 44 6 -0.04 -0.09 -0.07 0.01 0.00 0.00 0.00 -0.01 -0.01 45 1 -0.01 -0.09 -0.12 0.01 0.00 0.00 0.00 -0.01 -0.01 46 1 -0.07 -0.12 -0.09 0.02 0.01 0.00 -0.01 -0.01 -0.01 47 6 0.07 -0.06 -0.08 0.01 0.01 -0.01 0.01 -0.01 -0.01 48 1 0.10 -0.07 -0.14 0.01 0.01 -0.01 0.01 -0.01 -0.02 49 1 0.12 -0.08 -0.03 0.01 0.00 -0.01 0.01 -0.01 0.00 50 6 0.03 -0.03 -0.06 0.01 0.01 -0.01 0.00 0.00 0.00 51 6 0.02 0.00 -0.09 0.00 0.02 0.00 0.00 0.00 -0.01 52 1 0.05 -0.02 -0.16 0.01 0.03 0.01 0.01 0.00 -0.02 53 6 -0.02 0.05 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 54 6 -0.05 0.08 0.10 -0.01 0.01 -0.01 0.00 0.00 0.00 55 1 -0.09 0.12 0.18 -0.01 0.01 -0.01 0.00 0.00 -0.01 56 6 -0.04 0.05 0.12 0.00 0.00 -0.02 0.00 0.00 0.00 57 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 58 6 -0.03 0.07 -0.05 -0.01 0.04 0.01 0.00 0.03 0.04 59 1 -0.05 0.13 -0.14 -0.03 0.05 0.00 0.09 -0.28 0.52 60 1 -0.01 0.12 0.02 0.00 0.05 0.04 0.03 -0.21 -0.46 61 1 -0.04 -0.02 -0.07 0.01 0.02 0.02 -0.14 0.59 0.09 62 6 -0.08 0.09 0.26 -0.01 -0.01 -0.03 0.00 0.00 0.00 63 1 -0.11 0.16 0.23 0.01 -0.02 -0.03 0.00 -0.01 0.00 64 1 -0.06 0.00 0.32 -0.02 -0.02 -0.03 -0.01 -0.01 0.00 65 1 -0.12 0.14 0.34 -0.01 -0.01 -0.02 -0.01 0.00 0.00 66 6 0.00 -0.02 -0.01 -0.02 -0.05 -0.01 0.00 0.00 0.00 67 6 0.00 -0.03 -0.01 -0.01 -0.06 -0.02 0.00 -0.01 0.00 68 1 0.00 -0.03 -0.03 0.00 -0.08 -0.05 0.00 -0.01 -0.01 69 1 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 70 1 -0.01 -0.04 -0.01 -0.03 -0.08 -0.01 -0.01 -0.01 0.00 71 13 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 72 1 0.00 -0.02 -0.01 -0.02 -0.07 -0.01 0.00 0.00 0.00 73 6 0.00 -0.01 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 74 8 0.00 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 75 8 -0.01 -0.02 0.01 -0.05 -0.05 0.04 0.00 -0.01 0.00 76 6 -0.01 -0.02 0.03 -0.06 -0.03 0.08 0.00 0.00 0.01 77 1 -0.01 -0.01 0.03 -0.07 -0.02 0.09 0.00 0.00 0.01 78 1 -0.01 -0.02 0.03 -0.07 -0.06 0.09 0.00 -0.01 0.01 79 1 -0.01 -0.01 0.03 -0.06 -0.01 0.07 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 73.3621 76.4145 78.8929 Red. masses -- 3.3165 1.4201 1.8785 Frc consts -- 0.0105 0.0049 0.0069 IR Inten -- 0.4547 0.8026 0.3791 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 2 7 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 3 7 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 8 0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.02 0.01 5 8 -0.01 0.04 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 7 6 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 8 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.03 9 1 -0.01 -0.02 -0.01 0.02 0.01 -0.02 -0.03 -0.01 0.03 10 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 0.03 11 6 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.02 12 1 0.01 0.01 0.00 -0.03 -0.03 -0.03 -0.01 -0.03 0.02 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.02 14 6 -0.01 -0.04 -0.01 0.03 0.02 -0.01 -0.02 0.02 0.02 15 1 -0.01 -0.05 0.01 0.02 0.02 -0.02 -0.01 0.02 0.02 16 1 -0.02 -0.06 -0.02 0.04 0.03 -0.01 -0.02 0.02 0.03 17 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 19 1 -0.02 -0.03 -0.03 0.03 0.01 0.00 -0.02 0.02 0.02 20 6 0.01 0.02 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.05 21 1 0.07 0.00 0.10 0.21 -0.08 0.45 0.15 -0.11 0.47 22 1 0.04 0.13 -0.05 0.13 0.50 -0.26 0.09 0.39 -0.15 23 1 -0.06 -0.05 -0.06 -0.30 -0.31 -0.27 -0.26 -0.33 -0.17 24 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 25 1 0.00 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 26 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 0.01 0.01 27 6 -0.03 0.00 -0.03 0.01 -0.02 0.00 -0.01 0.01 0.01 28 1 -0.05 0.00 0.08 0.01 -0.03 -0.01 0.00 0.02 -0.02 29 1 -0.09 0.09 -0.09 0.02 -0.02 0.00 0.01 -0.02 0.03 30 6 0.06 -0.10 -0.12 0.01 -0.01 0.00 -0.03 0.04 0.04 31 1 0.06 -0.24 -0.16 0.01 -0.01 0.00 -0.03 0.10 0.06 32 1 0.18 -0.04 -0.19 0.02 -0.01 0.01 -0.09 0.02 0.05 33 6 -0.01 -0.07 -0.07 0.01 0.00 0.00 0.00 0.02 0.01 34 1 -0.07 -0.08 -0.10 0.00 0.00 0.00 0.03 0.02 0.03 35 1 -0.01 -0.05 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 36 1 -0.04 -0.05 0.01 0.00 0.01 0.00 0.01 0.01 -0.01 37 1 0.00 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.01 38 6 0.04 0.02 -0.06 0.02 0.00 0.01 -0.02 0.00 -0.01 39 1 0.04 0.02 -0.07 0.02 -0.01 0.01 -0.04 0.01 0.00 40 1 0.05 0.00 -0.08 0.02 0.00 0.02 -0.02 0.00 -0.01 41 6 0.05 0.06 -0.05 0.02 0.00 0.02 -0.04 0.00 -0.03 42 1 0.06 0.10 -0.06 0.03 -0.02 0.02 -0.06 0.03 -0.04 43 1 0.05 0.06 -0.07 0.03 0.01 0.03 -0.05 -0.03 -0.07 44 6 0.03 0.07 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 45 1 0.01 0.06 0.05 0.01 0.03 -0.02 -0.02 -0.05 0.01 46 1 0.06 0.09 0.03 -0.02 0.00 -0.01 0.02 0.00 0.01 47 6 -0.04 0.03 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 48 1 -0.05 0.04 0.05 0.01 0.00 0.00 0.01 0.00 -0.02 49 1 -0.06 0.04 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 50 6 -0.02 0.02 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 51 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 52 1 -0.02 -0.04 -0.03 0.01 -0.01 0.01 0.00 0.01 0.00 53 6 0.00 -0.03 -0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 54 6 0.01 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 55 1 0.02 0.01 0.03 0.01 -0.01 0.00 -0.01 0.00 -0.01 56 6 0.00 0.05 0.06 0.01 0.00 0.00 -0.01 -0.01 -0.02 57 6 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 58 6 0.02 -0.09 -0.10 0.01 -0.01 0.00 -0.01 0.03 0.02 59 1 0.10 -0.14 -0.04 0.02 -0.01 0.00 -0.04 0.04 0.00 60 1 0.01 -0.15 -0.20 0.01 -0.01 0.00 -0.01 0.05 0.05 61 1 -0.05 -0.02 -0.10 0.01 -0.01 0.00 0.01 0.01 0.02 62 6 0.01 0.10 0.12 0.01 0.00 0.00 -0.01 -0.02 -0.04 63 1 -0.03 0.15 0.12 0.01 0.00 0.00 0.00 -0.03 -0.04 64 1 0.04 0.09 0.16 0.02 0.01 0.00 -0.02 -0.02 -0.05 65 1 0.02 0.11 0.14 0.02 0.00 0.00 -0.01 -0.02 -0.04 66 6 0.03 -0.05 0.02 -0.05 0.03 -0.02 0.08 -0.04 0.02 67 6 0.08 -0.09 -0.05 -0.12 0.04 0.03 0.18 -0.05 -0.05 68 1 0.10 -0.12 -0.08 -0.15 0.05 0.02 0.22 -0.08 -0.03 69 1 0.08 -0.05 -0.10 -0.11 0.01 0.09 0.16 -0.01 -0.13 70 1 0.09 -0.15 -0.02 -0.15 0.05 0.03 0.22 -0.08 -0.04 71 13 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 72 1 0.03 -0.09 0.06 -0.07 0.06 -0.07 0.09 -0.08 0.10 73 6 -0.01 -0.02 0.05 -0.02 0.01 0.00 0.03 -0.01 0.00 74 8 -0.01 0.04 0.06 0.02 -0.01 0.02 -0.03 0.02 -0.02 75 8 -0.05 -0.05 0.09 -0.03 0.01 0.00 0.05 -0.02 0.00 76 6 -0.11 0.01 0.15 0.01 -0.01 0.03 -0.01 0.02 -0.03 77 1 -0.13 0.03 0.18 0.06 0.00 0.01 -0.08 0.01 0.00 78 1 -0.14 -0.03 0.18 0.00 -0.01 0.03 0.01 0.01 -0.02 79 1 -0.09 0.08 0.14 0.01 -0.05 0.07 -0.02 0.06 -0.09 10 11 12 A A A Frequencies -- 89.0114 99.2655 106.5520 Red. masses -- 4.0279 2.2467 3.1842 Frc consts -- 0.0188 0.0130 0.0213 IR Inten -- 3.3158 0.7317 0.5039 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.09 0.00 0.01 -0.02 0.02 -0.04 0.10 -0.04 2 7 -0.01 0.01 0.02 -0.01 0.03 0.01 -0.01 -0.02 -0.02 3 7 -0.03 0.03 0.02 0.01 -0.02 0.00 -0.01 -0.02 -0.02 4 8 -0.02 -0.02 0.01 0.02 0.05 0.00 -0.06 -0.03 -0.01 5 8 -0.01 0.06 -0.07 0.02 -0.04 0.04 0.00 0.00 -0.02 6 6 -0.01 0.00 0.01 0.02 0.04 0.00 -0.06 -0.03 -0.01 7 6 0.00 0.02 0.02 0.00 0.02 0.00 -0.05 0.01 0.00 8 6 0.00 0.02 0.02 -0.01 0.00 -0.01 -0.03 0.03 0.02 9 1 0.01 0.03 0.03 -0.03 -0.03 -0.01 -0.01 0.08 0.03 10 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.01 0.02 11 6 -0.01 -0.01 0.02 0.02 0.04 0.00 -0.05 -0.04 0.00 12 1 -0.01 -0.01 0.01 0.02 0.04 0.00 -0.05 -0.05 0.00 13 6 -0.01 0.00 0.01 0.03 0.06 0.01 -0.07 -0.05 -0.02 14 6 0.01 0.05 0.03 -0.01 0.00 -0.01 -0.04 0.05 0.01 15 1 -0.01 0.06 0.00 0.01 0.00 0.01 -0.09 0.06 -0.03 16 1 0.04 0.09 0.04 -0.02 -0.02 -0.01 -0.01 0.10 0.03 17 6 -0.01 0.02 0.04 0.00 0.02 0.01 0.00 0.02 0.00 18 6 -0.01 0.03 0.04 -0.02 0.00 0.00 0.00 0.01 0.02 19 1 0.03 0.02 0.05 -0.02 0.02 -0.02 -0.02 0.01 0.03 20 6 -0.02 -0.01 0.02 -0.03 -0.04 -0.01 0.01 0.06 0.04 21 1 0.00 -0.03 0.08 -0.04 -0.05 0.06 0.03 0.07 -0.03 22 1 0.00 0.04 -0.01 0.00 0.01 -0.05 -0.03 0.04 0.09 23 1 -0.05 -0.06 -0.01 -0.06 -0.10 -0.05 0.05 0.12 0.08 24 6 0.00 0.02 0.01 0.04 0.06 0.00 -0.05 -0.04 -0.02 25 1 0.00 0.03 -0.01 0.06 0.05 -0.03 -0.07 -0.01 -0.02 26 1 0.01 0.03 0.02 0.05 0.09 0.02 -0.04 -0.05 -0.02 27 6 -0.01 0.00 0.04 -0.05 0.05 0.03 0.03 -0.06 -0.01 28 1 -0.03 -0.01 0.11 -0.09 0.05 0.27 0.01 -0.09 -0.02 29 1 -0.05 0.05 0.00 -0.20 0.19 -0.08 0.05 -0.06 0.00 30 6 0.07 -0.05 0.00 0.14 -0.10 -0.09 0.06 -0.05 0.00 31 1 0.06 -0.17 -0.03 0.13 -0.39 -0.16 0.05 -0.10 -0.03 32 1 0.18 -0.01 -0.02 0.41 0.01 -0.17 0.13 -0.04 0.03 33 6 -0.01 0.03 0.04 -0.02 0.04 -0.01 0.01 0.03 0.02 34 1 -0.06 0.05 -0.01 -0.14 0.09 -0.12 -0.04 0.06 -0.02 35 1 0.00 0.06 0.10 -0.03 0.10 0.14 0.01 0.07 0.08 36 1 -0.02 0.03 0.03 0.01 0.02 0.01 -0.01 0.04 -0.02 37 1 0.01 0.05 0.04 -0.03 -0.04 -0.01 0.00 0.04 0.03 38 6 0.00 0.03 0.04 -0.06 0.02 -0.03 0.01 -0.02 0.07 39 1 0.04 0.06 0.00 -0.01 0.12 -0.10 0.06 0.00 -0.01 40 1 -0.04 0.03 0.04 -0.17 0.01 -0.06 -0.08 0.00 0.10 41 6 0.04 0.01 0.10 0.00 -0.05 0.05 0.08 -0.10 0.18 42 1 0.09 -0.06 0.10 0.06 -0.13 0.05 0.20 -0.32 0.21 43 1 0.04 0.05 0.18 -0.03 -0.02 0.16 0.10 0.02 0.40 44 6 0.00 0.03 0.04 -0.02 -0.04 -0.02 -0.03 -0.03 -0.05 45 1 0.00 0.09 0.03 0.01 -0.01 -0.07 0.03 0.12 -0.18 46 1 -0.03 0.00 0.02 -0.07 -0.07 -0.04 -0.19 -0.14 -0.12 47 6 -0.04 0.06 0.00 0.04 -0.04 -0.01 0.02 -0.02 -0.04 48 1 -0.06 0.07 0.04 0.05 -0.05 -0.04 0.03 -0.03 -0.05 49 1 -0.06 0.09 -0.02 0.06 -0.05 0.02 0.03 -0.02 -0.02 50 6 -0.02 0.03 -0.02 0.03 -0.02 0.00 0.01 -0.02 -0.04 51 6 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.01 -0.02 -0.02 52 1 -0.03 -0.03 -0.02 0.04 0.02 -0.01 0.00 -0.03 -0.02 53 6 0.02 -0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.01 0.01 54 6 0.04 0.03 0.04 -0.03 -0.01 -0.01 0.02 -0.01 0.01 55 1 0.06 0.04 0.07 -0.05 0.00 -0.02 0.03 0.00 0.03 56 6 0.03 0.07 0.03 -0.02 -0.04 0.00 0.02 -0.01 -0.01 57 6 0.00 0.05 -0.03 0.01 -0.03 0.02 0.01 -0.01 -0.03 58 6 0.04 -0.07 -0.02 -0.02 0.06 0.00 0.02 -0.01 0.05 59 1 0.10 -0.12 0.04 -0.06 0.08 -0.02 0.00 -0.01 0.05 60 1 0.02 -0.13 -0.10 0.00 0.10 0.02 0.01 0.00 0.07 61 1 0.01 -0.01 -0.02 -0.02 0.05 0.00 0.05 -0.01 0.06 62 6 0.06 0.15 0.11 -0.05 -0.08 -0.02 0.03 0.01 0.00 63 1 -0.01 0.21 0.11 -0.01 -0.10 -0.03 0.01 0.01 0.00 64 1 0.11 0.17 0.15 -0.08 -0.12 -0.03 0.04 0.03 0.00 65 1 0.09 0.14 0.12 -0.08 -0.06 0.00 0.04 0.00 -0.01 66 6 -0.02 -0.07 -0.01 0.00 0.00 0.01 0.03 0.04 -0.02 67 6 0.00 -0.05 0.00 0.00 0.01 0.03 0.05 -0.04 -0.09 68 1 0.00 -0.04 0.03 0.01 0.01 0.03 0.02 -0.02 -0.10 69 1 -0.01 -0.06 -0.01 0.01 0.02 0.04 0.01 -0.07 -0.17 70 1 0.02 -0.03 -0.02 -0.02 0.02 0.02 0.14 -0.09 -0.07 71 13 -0.02 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 -0.03 72 1 -0.01 -0.06 0.00 -0.01 -0.01 0.00 0.06 0.05 0.04 73 6 -0.02 -0.08 -0.06 -0.01 0.00 0.00 0.06 0.03 0.01 74 8 -0.07 -0.12 -0.09 -0.04 0.01 -0.01 0.09 0.03 0.02 75 8 0.04 -0.04 -0.12 0.02 -0.01 0.01 0.01 0.04 0.02 76 6 0.03 -0.07 -0.24 0.01 -0.01 -0.01 -0.05 0.09 0.03 77 1 -0.02 -0.11 -0.24 -0.01 0.00 0.02 -0.07 0.06 0.03 78 1 0.10 -0.02 -0.28 0.05 -0.02 0.00 -0.10 0.09 0.04 79 1 0.01 -0.10 -0.29 0.00 -0.02 -0.04 -0.02 0.15 0.05 13 14 15 A A A Frequencies -- 110.5793 126.3788 131.4779 Red. masses -- 3.6968 4.3153 2.8687 Frc consts -- 0.0266 0.0406 0.0292 IR Inten -- 2.3984 4.1292 1.4581 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.03 -0.02 -0.03 -0.03 0.00 -0.03 -0.02 -0.03 2 7 0.03 0.03 -0.06 0.01 0.00 -0.06 0.01 0.00 -0.02 3 7 0.02 -0.02 0.04 0.08 0.02 0.04 0.02 0.00 0.03 4 8 0.02 0.04 -0.04 -0.01 0.10 -0.03 0.00 0.03 -0.02 5 8 0.00 -0.02 -0.01 0.04 -0.06 0.10 0.01 -0.03 0.02 6 6 0.03 0.05 -0.01 -0.06 0.03 -0.04 -0.01 0.01 -0.02 7 6 -0.01 0.03 0.02 -0.08 0.02 -0.03 -0.02 0.01 -0.01 8 6 -0.02 -0.01 0.05 -0.06 0.03 -0.01 -0.02 0.00 0.01 9 1 -0.05 -0.05 0.06 -0.06 0.05 0.00 -0.03 0.01 0.02 10 6 0.02 -0.02 0.05 -0.05 0.02 -0.01 0.00 0.00 0.01 11 6 0.07 0.02 0.03 -0.07 -0.03 -0.04 0.00 -0.01 0.00 12 1 0.10 0.00 0.03 -0.06 -0.05 -0.04 0.01 -0.02 0.00 13 6 0.07 0.05 0.00 -0.07 -0.04 -0.05 0.00 0.00 -0.02 14 6 -0.07 0.02 0.00 -0.11 0.03 -0.04 -0.04 0.02 -0.01 15 1 -0.08 0.02 0.00 -0.10 0.04 -0.05 0.02 0.03 -0.01 16 1 -0.10 0.01 0.03 -0.13 0.02 -0.02 -0.08 -0.02 -0.01 17 6 -0.03 -0.01 -0.03 0.03 0.04 -0.04 0.00 0.01 -0.01 18 6 0.00 0.00 0.04 0.04 0.02 -0.01 0.01 0.01 0.02 19 1 -0.09 0.04 -0.04 -0.12 0.05 -0.06 -0.07 0.09 -0.02 20 6 0.00 -0.10 0.09 0.01 0.11 0.03 0.01 0.00 0.04 21 1 -0.03 -0.12 0.20 0.07 0.12 -0.06 0.02 0.00 0.04 22 1 0.01 -0.06 0.07 -0.04 0.10 0.09 -0.01 0.01 0.06 23 1 -0.01 -0.20 0.05 0.06 0.19 0.08 0.03 0.00 0.04 24 6 0.06 0.03 -0.03 -0.05 -0.03 -0.06 0.00 0.00 -0.03 25 1 0.08 0.01 -0.03 -0.08 0.00 -0.04 0.00 0.00 -0.03 26 1 0.07 0.02 -0.03 -0.05 -0.06 -0.07 0.01 0.00 -0.02 27 6 0.02 0.08 -0.13 0.04 -0.05 -0.02 0.01 0.00 -0.02 28 1 0.06 0.12 -0.22 0.03 -0.07 -0.09 0.02 0.00 -0.04 29 1 0.08 0.04 -0.09 0.07 -0.11 0.02 0.03 -0.02 -0.01 30 6 -0.13 0.11 -0.12 0.03 0.02 0.05 0.00 0.02 0.00 31 1 -0.14 0.24 -0.14 0.03 0.07 0.06 -0.01 0.03 -0.01 32 1 -0.24 0.07 -0.12 0.01 -0.01 0.10 -0.01 0.01 0.02 33 6 -0.10 -0.01 -0.10 0.05 0.06 0.01 -0.01 0.03 0.00 34 1 -0.07 -0.04 -0.07 0.07 0.08 0.01 -0.01 0.04 -0.01 35 1 -0.14 -0.06 -0.16 0.07 0.08 0.02 -0.01 0.03 0.01 36 1 -0.07 -0.03 0.00 0.03 0.08 -0.08 -0.01 0.03 -0.02 37 1 -0.04 0.03 0.07 -0.01 0.00 0.02 -0.01 0.01 0.04 38 6 0.03 -0.03 0.08 0.06 0.03 -0.03 0.03 0.00 0.02 39 1 0.05 -0.05 0.05 0.06 0.03 -0.03 0.04 0.00 0.01 40 1 0.01 -0.01 0.11 0.08 0.02 -0.05 0.02 0.01 0.03 41 6 0.07 -0.06 0.14 0.06 0.06 -0.04 0.04 0.00 0.04 42 1 0.13 -0.13 0.14 0.05 0.12 -0.05 0.06 0.00 0.04 43 1 0.07 -0.02 0.22 0.05 0.03 -0.09 0.04 0.01 0.06 44 6 0.04 -0.04 0.07 0.08 0.05 0.03 0.03 0.01 0.03 45 1 0.04 0.01 0.06 0.08 0.01 0.04 0.03 0.02 0.03 46 1 0.02 -0.08 0.04 0.10 0.08 0.05 0.01 0.00 0.03 47 6 0.00 0.01 0.03 0.08 -0.02 0.08 0.02 0.00 0.04 48 1 0.00 0.03 0.05 0.08 -0.04 0.05 0.01 0.00 0.04 49 1 -0.02 0.01 0.01 0.09 -0.05 0.10 0.01 -0.01 0.04 50 6 0.00 0.01 0.02 0.06 -0.01 0.10 0.01 0.00 0.04 51 6 -0.01 0.02 0.00 0.06 0.01 0.07 0.01 0.00 0.03 52 1 0.00 0.03 0.00 0.07 0.03 0.07 0.02 0.01 0.04 53 6 -0.02 0.01 -0.01 0.02 0.00 0.02 0.00 0.00 0.01 54 6 -0.03 0.01 0.00 0.00 -0.03 0.02 -0.01 -0.01 0.01 55 1 -0.03 0.01 -0.01 -0.03 -0.05 -0.02 -0.02 -0.01 0.00 56 6 -0.02 0.00 0.01 0.01 -0.06 0.06 0.00 -0.02 0.02 57 6 0.00 0.00 0.01 0.04 -0.04 0.09 0.01 -0.02 0.03 58 6 -0.02 0.02 -0.04 0.02 0.00 -0.07 0.00 -0.01 -0.03 59 1 -0.01 0.01 -0.04 0.05 0.01 -0.08 0.02 -0.01 -0.03 60 1 -0.01 0.02 -0.07 0.05 0.01 -0.10 0.01 -0.02 -0.06 61 1 -0.05 0.03 -0.05 -0.05 0.00 -0.09 -0.04 0.00 -0.04 62 6 -0.04 -0.01 0.02 -0.03 -0.11 0.04 -0.02 -0.03 0.03 63 1 -0.01 0.00 -0.01 0.04 -0.13 0.01 0.02 -0.03 0.00 64 1 -0.06 -0.06 0.02 -0.07 -0.18 0.02 -0.04 -0.09 0.02 65 1 -0.06 0.02 0.06 -0.07 -0.07 0.08 -0.04 -0.01 0.07 66 6 0.01 -0.02 -0.02 -0.01 -0.04 0.01 -0.04 -0.01 -0.03 67 6 -0.08 -0.03 0.03 -0.06 -0.08 0.01 0.14 0.06 -0.09 68 1 -0.12 0.00 0.00 -0.11 -0.04 0.00 0.28 -0.05 -0.09 69 1 -0.07 -0.07 0.08 -0.08 -0.12 0.02 0.17 0.22 -0.14 70 1 -0.11 -0.02 0.02 -0.04 -0.09 0.01 0.09 0.05 -0.07 71 13 0.02 0.00 -0.03 -0.03 0.04 -0.01 -0.01 0.00 -0.01 72 1 0.00 0.02 -0.07 0.00 -0.01 0.00 -0.05 -0.11 0.02 73 6 0.04 -0.04 0.00 0.00 -0.05 0.00 -0.11 0.03 -0.05 74 8 0.07 -0.04 0.01 -0.08 -0.01 -0.03 -0.01 -0.02 -0.01 75 8 0.01 -0.03 0.00 0.07 -0.07 0.00 -0.17 0.06 -0.06 76 6 -0.07 0.02 -0.01 -0.07 0.00 -0.09 0.12 -0.12 0.06 77 1 -0.12 -0.01 -0.01 -0.27 0.02 0.03 0.47 -0.11 -0.12 78 1 -0.11 0.03 -0.02 0.06 -0.05 -0.06 -0.02 -0.04 0.01 79 1 -0.05 0.10 -0.02 -0.09 0.09 -0.30 0.13 -0.35 0.38 16 17 18 A A A Frequencies -- 138.3926 145.5883 153.1654 Red. masses -- 3.3592 3.9116 1.0746 Frc consts -- 0.0379 0.0488 0.0149 IR Inten -- 1.6188 2.2574 0.2387 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 0.05 -0.02 0.05 -0.10 0.10 -0.01 0.01 -0.01 2 7 -0.01 0.03 0.03 -0.02 -0.02 -0.03 0.01 0.00 0.00 3 7 0.00 0.03 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 4 8 0.00 0.00 0.09 0.02 0.07 0.04 -0.01 -0.01 -0.01 5 8 0.03 0.00 0.08 0.05 0.03 0.01 0.00 -0.01 0.01 6 6 0.01 0.01 0.08 -0.03 0.01 0.01 0.00 0.00 -0.01 7 6 0.04 -0.01 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 8 6 0.02 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.03 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 10 6 -0.01 0.03 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 11 6 -0.03 0.05 0.03 -0.07 -0.04 -0.01 0.01 0.01 0.00 12 1 -0.07 0.07 0.02 -0.09 -0.06 -0.01 0.01 0.01 0.00 13 6 -0.01 0.04 0.07 -0.07 -0.04 0.00 0.01 0.01 -0.01 14 6 0.09 -0.08 0.04 -0.03 0.00 0.00 -0.01 0.01 -0.01 15 1 0.05 -0.11 0.09 0.09 0.01 0.02 -0.03 0.01 -0.01 16 1 0.14 -0.06 -0.01 -0.09 -0.10 -0.02 0.00 0.03 0.00 17 6 -0.01 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 0.01 0.00 18 6 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.13 -0.15 0.05 -0.09 0.12 0.00 0.00 -0.01 -0.01 20 6 -0.06 0.02 -0.10 0.01 0.10 0.00 0.00 -0.01 0.01 21 1 -0.09 0.02 -0.10 0.07 0.11 -0.08 -0.01 -0.02 0.02 22 1 -0.01 0.00 -0.16 -0.03 0.09 0.05 0.00 -0.01 0.00 23 1 -0.12 0.02 -0.12 0.02 0.18 0.05 0.00 -0.03 0.00 24 6 -0.03 0.00 0.08 -0.07 -0.05 -0.01 0.01 0.01 -0.01 25 1 -0.04 -0.01 0.12 -0.09 -0.04 0.02 0.01 0.01 -0.01 26 1 -0.05 -0.04 0.05 -0.07 -0.09 -0.02 0.01 0.01 -0.01 27 6 0.00 0.05 -0.03 0.00 -0.03 -0.08 0.00 0.01 0.00 28 1 0.01 0.06 -0.08 0.01 -0.03 -0.12 0.00 0.01 0.01 29 1 0.05 0.05 -0.02 0.04 -0.02 -0.06 0.00 0.01 0.00 30 6 -0.07 0.04 -0.05 -0.04 -0.03 -0.09 0.01 0.01 0.00 31 1 -0.06 0.13 -0.02 -0.04 0.01 -0.09 0.01 0.00 0.00 32 1 -0.18 0.03 -0.09 -0.08 -0.04 -0.10 0.02 0.01 0.01 33 6 0.00 -0.08 -0.07 -0.02 -0.08 -0.08 0.00 0.02 0.00 34 1 0.06 -0.16 0.01 -0.02 -0.14 -0.05 -0.01 0.03 -0.01 35 1 0.01 -0.14 -0.18 -0.01 -0.10 -0.14 0.00 0.02 0.02 36 1 -0.02 -0.06 0.04 -0.07 -0.03 0.00 0.01 0.01 -0.01 37 1 0.01 0.02 -0.03 -0.01 0.04 0.03 0.00 -0.01 0.00 38 6 0.03 0.01 -0.02 0.02 -0.03 0.05 0.00 0.00 -0.01 39 1 0.04 0.01 -0.05 0.01 -0.07 0.07 0.00 0.00 0.00 40 1 0.01 0.01 -0.02 0.05 -0.01 0.08 0.00 0.00 -0.01 41 6 0.06 0.00 0.03 0.00 -0.04 0.02 0.00 0.00 -0.01 42 1 0.12 -0.12 0.04 -0.03 -0.06 0.03 -0.01 0.02 -0.01 43 1 0.09 0.09 0.14 0.01 -0.03 0.02 -0.01 -0.01 -0.02 44 6 -0.04 0.05 -0.10 -0.01 -0.03 -0.02 0.01 0.00 0.01 45 1 0.02 0.16 -0.21 0.00 -0.02 -0.03 0.00 -0.02 0.01 46 1 -0.18 0.02 -0.13 -0.03 -0.05 -0.03 0.02 0.00 0.01 47 6 0.04 -0.01 0.00 0.05 0.01 -0.06 0.01 -0.01 0.01 48 1 0.04 -0.05 -0.05 0.05 0.01 -0.07 0.01 -0.01 0.00 49 1 0.06 -0.04 0.03 0.06 0.03 -0.05 0.01 -0.01 0.01 50 6 0.04 0.00 0.03 0.06 0.00 -0.09 0.00 0.00 0.01 51 6 0.04 0.02 0.01 0.06 0.01 -0.10 0.00 0.00 0.02 52 1 0.05 0.02 0.00 0.07 0.02 -0.10 0.00 0.01 0.03 53 6 0.02 0.02 0.00 0.05 0.04 -0.05 -0.01 0.00 0.00 54 6 0.00 0.00 -0.01 0.04 0.03 -0.05 -0.01 -0.02 -0.02 55 1 -0.01 -0.01 -0.04 0.03 0.05 -0.02 -0.01 -0.03 -0.04 56 6 0.01 -0.01 0.01 0.04 0.02 -0.05 -0.01 -0.01 -0.01 57 6 0.03 0.00 0.05 0.05 0.02 -0.05 0.00 -0.01 0.01 58 6 0.01 0.05 -0.02 0.03 0.12 0.04 -0.01 0.00 0.01 59 1 -0.01 0.06 -0.04 -0.07 0.14 0.04 -0.02 0.01 0.01 60 1 0.03 0.07 -0.01 0.05 0.17 0.09 0.00 0.01 0.01 61 1 0.00 0.04 -0.02 0.10 0.13 0.06 0.00 0.00 0.01 62 6 -0.01 -0.05 -0.02 0.04 0.05 -0.01 -0.01 0.01 0.02 63 1 -0.02 -0.11 0.03 -0.10 0.03 0.11 -0.39 -0.16 0.41 64 1 0.01 -0.01 -0.02 0.16 0.20 0.05 0.31 0.48 0.16 65 1 -0.02 -0.08 -0.09 0.07 -0.02 -0.15 0.06 -0.25 -0.45 66 6 -0.04 -0.01 0.00 0.01 -0.04 0.08 0.00 0.00 0.00 67 6 0.00 -0.11 -0.10 0.06 0.08 0.14 0.00 -0.01 -0.01 68 1 -0.04 -0.08 -0.09 0.16 0.01 0.16 -0.01 0.00 -0.01 69 1 -0.06 -0.15 -0.21 0.12 0.18 0.21 -0.01 -0.02 -0.02 70 1 0.12 -0.18 -0.07 -0.05 0.15 0.12 0.01 -0.01 -0.01 71 13 0.01 0.03 0.06 -0.01 0.01 0.06 0.00 0.00 0.00 72 1 -0.01 -0.01 0.07 -0.02 -0.07 0.06 0.00 0.00 0.00 73 6 -0.02 -0.03 0.01 -0.04 -0.02 0.04 0.00 0.00 0.00 74 8 0.01 -0.06 0.01 -0.07 -0.03 0.02 0.01 0.00 0.00 75 8 -0.02 0.00 -0.03 -0.02 -0.02 0.02 0.00 0.00 0.00 76 6 0.00 -0.02 -0.07 0.01 -0.04 0.02 0.00 0.00 0.00 77 1 0.05 -0.09 -0.14 0.00 -0.01 0.05 0.02 -0.01 -0.02 78 1 -0.04 0.05 -0.12 0.07 -0.07 0.03 -0.02 0.02 -0.01 79 1 0.01 -0.06 0.00 -0.01 -0.08 -0.03 0.01 0.00 0.03 19 20 21 A A A Frequencies -- 161.6052 171.1708 184.6966 Red. masses -- 1.6705 1.6805 3.4245 Frc consts -- 0.0257 0.0290 0.0688 IR Inten -- 0.8202 0.2272 1.6425 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.02 0.00 -0.03 0.03 -0.05 0.05 -0.01 -0.06 2 7 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 3 7 -0.01 0.01 -0.03 0.01 -0.01 0.04 -0.03 0.01 0.00 4 8 0.02 0.03 -0.01 -0.01 -0.03 0.02 0.07 0.06 0.03 5 8 -0.02 0.01 0.00 0.03 -0.02 -0.01 0.02 0.02 -0.01 6 6 0.02 0.02 0.00 -0.01 -0.02 0.02 0.02 -0.03 0.02 7 6 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 -0.06 0.01 8 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.00 9 1 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.08 0.00 10 6 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.01 11 6 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.10 0.00 12 1 0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.10 0.00 13 6 0.02 0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.07 0.01 14 6 0.01 -0.02 -0.01 0.03 -0.01 0.02 0.08 0.01 0.04 15 1 0.10 -0.03 0.03 -0.01 -0.01 0.01 0.27 0.03 0.02 16 1 -0.04 -0.11 -0.03 0.07 0.03 0.01 0.03 -0.10 -0.01 17 6 0.01 -0.01 -0.01 -0.02 0.00 0.02 -0.04 0.00 0.02 18 6 0.00 -0.01 -0.03 0.00 0.01 0.05 -0.05 0.01 0.01 19 1 -0.04 0.07 -0.02 0.06 -0.06 0.04 0.01 0.16 0.11 20 6 0.01 -0.02 0.00 0.00 0.01 -0.01 0.09 0.07 0.05 21 1 0.00 -0.02 0.01 0.01 0.01 -0.02 0.21 0.07 -0.04 22 1 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.02 0.10 0.14 23 1 0.01 -0.03 -0.01 -0.01 0.03 0.00 0.13 0.17 0.11 24 6 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 25 1 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.02 26 1 0.00 -0.01 0.00 0.01 0.00 0.02 0.01 -0.01 0.02 27 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.03 -0.01 0.00 28 1 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 29 1 0.00 -0.05 0.04 0.01 0.03 -0.03 -0.03 0.00 -0.01 30 6 -0.03 0.02 0.05 0.00 -0.02 -0.04 -0.03 -0.02 0.00 31 1 -0.02 0.09 0.09 -0.01 -0.05 -0.07 -0.03 -0.02 -0.01 32 1 -0.10 0.00 0.06 0.03 -0.01 -0.05 -0.02 -0.02 0.00 33 6 0.03 -0.02 0.01 -0.04 -0.01 -0.01 -0.04 -0.01 0.01 34 1 0.08 -0.04 0.05 -0.07 -0.02 -0.03 -0.06 -0.01 0.00 35 1 0.05 -0.04 -0.04 -0.05 -0.01 0.01 -0.05 -0.01 0.02 36 1 0.02 -0.02 -0.01 -0.04 0.00 0.04 -0.05 0.00 0.02 37 1 0.01 -0.02 -0.04 -0.01 0.02 0.06 -0.03 -0.02 -0.02 38 6 0.01 0.01 -0.05 -0.01 0.00 0.06 -0.12 0.04 -0.02 39 1 0.06 0.07 -0.11 -0.04 -0.03 0.10 -0.09 0.14 -0.06 40 1 -0.08 0.00 -0.07 0.03 0.00 0.07 -0.23 0.04 -0.04 41 6 0.09 -0.02 0.07 -0.06 0.01 -0.01 -0.09 -0.03 0.04 42 1 0.21 -0.17 0.08 -0.13 0.11 -0.01 -0.05 -0.07 0.04 43 1 0.10 0.07 0.24 -0.07 -0.05 -0.12 -0.12 -0.03 0.11 44 6 -0.01 0.03 -0.05 0.01 -0.03 0.08 -0.06 -0.04 0.00 45 1 0.03 0.14 -0.14 -0.02 -0.11 0.14 -0.05 -0.04 -0.02 46 1 -0.13 -0.02 -0.09 0.10 -0.01 0.10 -0.07 -0.06 -0.02 47 6 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.01 48 1 -0.02 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.02 -0.02 49 1 -0.03 -0.02 0.00 0.01 0.04 0.01 0.01 -0.02 0.03 50 6 -0.03 0.01 0.02 0.03 -0.01 -0.01 0.01 0.05 0.06 51 6 -0.03 0.00 0.02 0.03 0.01 -0.01 0.01 0.07 0.07 52 1 -0.03 -0.01 0.02 0.04 0.02 0.00 0.02 0.06 0.04 53 6 -0.02 -0.01 0.02 0.02 0.01 -0.01 0.00 0.07 0.05 54 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.07 0.07 55 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.05 0.03 56 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.05 0.05 57 6 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.02 0.05 0.05 58 6 -0.01 -0.04 0.00 0.01 0.04 -0.01 0.01 0.02 -0.12 59 1 0.02 -0.05 -0.01 -0.02 0.05 -0.01 0.12 0.01 -0.15 60 1 -0.03 -0.06 -0.01 0.03 0.06 -0.01 0.04 -0.01 -0.22 61 1 -0.02 -0.05 -0.01 0.00 0.06 -0.01 -0.14 0.01 -0.16 62 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.02 -0.01 -0.08 63 1 -0.04 -0.03 0.03 -0.02 0.01 0.04 0.02 -0.12 -0.01 64 1 0.02 0.07 -0.02 0.02 -0.02 0.06 0.02 0.11 -0.13 65 1 0.01 -0.03 -0.08 -0.02 0.00 0.03 0.04 -0.08 -0.20 66 6 -0.01 0.00 -0.01 -0.02 0.02 -0.04 0.02 -0.01 -0.06 67 6 0.02 0.06 0.01 0.00 0.01 -0.07 -0.04 -0.02 -0.04 68 1 0.09 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.04 -0.12 69 1 0.07 0.13 0.05 -0.01 0.01 -0.11 0.00 0.02 0.02 70 1 -0.05 0.07 0.01 0.02 -0.02 -0.06 -0.12 -0.05 -0.01 71 13 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.07 0.02 -0.02 72 1 -0.02 -0.03 -0.02 -0.02 0.01 -0.03 0.00 0.00 -0.09 73 6 -0.04 0.01 -0.02 -0.02 0.03 -0.03 0.02 0.00 -0.04 74 8 -0.06 0.04 -0.02 0.02 0.02 -0.02 0.00 0.03 -0.04 75 8 -0.01 -0.02 0.01 -0.03 0.02 -0.02 0.02 -0.03 -0.02 76 6 0.00 -0.02 0.03 0.01 0.00 0.01 -0.01 0.00 0.01 77 1 -0.21 0.22 0.30 -0.22 0.29 0.32 0.06 -0.08 -0.08 78 1 0.33 -0.24 0.17 0.41 -0.26 0.17 -0.16 0.06 -0.02 79 1 -0.11 -0.04 -0.37 -0.13 -0.05 -0.46 0.04 0.04 0.16 22 23 24 A A A Frequencies -- 189.3422 193.4412 198.5729 Red. masses -- 2.9353 1.3138 3.3651 Frc consts -- 0.0620 0.0290 0.0782 IR Inten -- 1.0555 1.0646 4.4257 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.01 -0.05 -0.02 0.03 -0.02 0.04 -0.04 -0.01 2 7 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 3 7 0.02 -0.01 0.04 -0.01 0.00 0.00 0.04 -0.04 -0.02 4 8 0.00 0.03 0.04 0.03 0.04 0.00 -0.06 -0.03 0.03 5 8 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 -0.01 -0.06 6 6 0.00 0.02 0.05 0.02 0.03 0.00 -0.02 0.04 0.04 7 6 0.01 0.01 0.03 0.01 0.02 0.00 0.01 0.07 0.04 8 6 0.00 0.02 0.01 0.01 0.01 0.00 0.03 0.14 0.03 9 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.05 0.14 0.02 10 6 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 0.10 0.02 11 6 -0.04 0.02 0.02 0.02 0.01 0.00 -0.04 0.07 0.03 12 1 -0.06 0.02 0.02 0.01 0.00 -0.01 -0.08 0.03 0.01 13 6 -0.03 0.01 0.04 0.01 0.01 -0.01 -0.04 0.03 0.04 14 6 0.03 -0.04 0.03 0.00 0.01 -0.01 -0.07 -0.07 0.01 15 1 0.18 -0.06 0.11 0.50 0.00 0.12 -0.05 -0.13 0.13 16 1 -0.04 -0.19 -0.03 -0.27 -0.44 -0.09 -0.13 -0.18 -0.02 17 6 -0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.00 -0.01 18 6 -0.01 -0.01 0.00 0.01 0.00 0.02 0.02 0.00 0.00 19 1 -0.04 0.08 0.02 -0.25 0.47 -0.05 -0.11 -0.04 -0.11 20 6 -0.05 0.03 -0.06 0.00 -0.02 0.00 -0.13 -0.03 -0.09 21 1 -0.06 0.04 -0.07 -0.02 -0.01 0.01 -0.26 -0.02 -0.03 22 1 -0.01 0.02 -0.10 0.01 -0.02 -0.01 -0.03 -0.08 -0.20 23 1 -0.09 0.05 -0.06 0.00 -0.03 -0.01 -0.20 -0.10 -0.14 24 6 -0.02 -0.01 0.03 -0.01 -0.01 0.00 -0.05 -0.03 0.02 25 1 -0.02 -0.02 0.03 -0.01 -0.02 0.02 -0.07 -0.03 0.08 26 1 -0.02 -0.02 0.03 -0.02 -0.02 -0.01 -0.07 -0.07 -0.01 27 6 -0.03 -0.02 0.03 0.01 -0.02 0.00 0.03 -0.03 -0.01 28 1 -0.03 -0.02 0.02 0.00 -0.03 0.00 0.02 -0.05 -0.04 29 1 -0.03 -0.03 0.04 0.02 -0.02 0.00 0.06 -0.03 0.00 30 6 -0.04 -0.01 0.05 0.02 -0.03 0.00 0.04 -0.03 -0.01 31 1 -0.03 0.04 0.08 0.02 -0.04 0.00 0.05 -0.03 0.00 32 1 -0.09 -0.02 0.04 0.04 -0.02 0.01 0.04 -0.03 -0.01 33 6 0.01 -0.04 0.02 0.00 -0.01 0.01 0.05 -0.03 -0.01 34 1 0.05 -0.07 0.06 -0.01 0.00 0.00 0.05 -0.06 0.01 35 1 0.03 -0.06 -0.04 0.01 0.00 0.02 0.08 -0.02 -0.04 36 1 -0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 37 1 -0.03 -0.07 0.00 0.01 0.04 0.02 0.01 0.02 0.01 38 6 -0.03 0.05 -0.08 0.03 -0.03 0.06 0.01 -0.04 0.05 39 1 0.04 0.16 -0.16 -0.01 -0.09 0.10 -0.01 -0.07 0.07 40 1 -0.16 0.01 -0.14 0.10 -0.01 0.09 0.04 -0.01 0.08 41 6 0.07 0.01 0.06 -0.02 0.00 -0.01 -0.02 -0.06 0.00 42 1 0.17 0.01 0.03 -0.08 0.03 -0.01 -0.08 -0.01 0.00 43 1 0.01 -0.01 0.14 0.00 -0.01 -0.08 -0.03 -0.10 -0.07 44 6 0.08 0.00 0.11 -0.02 0.00 0.00 0.04 -0.08 0.03 45 1 0.04 -0.02 0.19 -0.02 -0.01 0.00 0.01 -0.13 0.08 46 1 0.16 0.01 0.12 -0.01 0.00 0.00 0.11 -0.09 0.03 47 6 -0.02 0.02 0.04 -0.01 0.00 -0.01 0.03 -0.02 -0.02 48 1 -0.05 0.04 0.12 -0.01 0.00 -0.01 0.04 0.00 -0.04 49 1 -0.06 0.08 -0.02 -0.01 0.00 -0.01 0.02 -0.05 -0.01 50 6 0.02 -0.03 -0.03 -0.01 0.00 -0.01 0.00 0.02 0.02 51 6 0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.04 0.05 52 1 0.02 0.02 0.02 -0.02 -0.02 -0.01 0.00 0.02 0.01 53 6 0.01 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 0.05 0.08 54 6 0.00 -0.04 -0.08 -0.01 -0.01 -0.01 0.00 0.07 0.13 55 1 0.00 -0.03 -0.06 0.00 -0.01 -0.01 0.00 0.08 0.13 56 6 0.01 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.04 0.06 57 6 0.02 -0.05 -0.06 -0.01 0.00 0.00 0.00 0.02 0.01 58 6 -0.01 0.06 0.05 -0.01 -0.01 0.03 0.02 -0.04 -0.11 59 1 -0.11 0.06 0.07 -0.03 -0.01 0.03 0.17 -0.05 -0.13 60 1 0.01 0.10 0.09 -0.02 -0.01 0.05 0.02 -0.09 -0.22 61 1 0.06 0.09 0.07 0.02 -0.01 0.04 -0.13 -0.06 -0.15 62 6 -0.03 0.01 0.10 -0.01 0.00 0.00 0.04 -0.01 -0.09 63 1 -0.10 0.09 0.10 -0.01 0.01 0.00 0.06 -0.11 -0.04 64 1 0.04 -0.05 0.19 0.00 0.01 0.00 0.01 0.11 -0.16 65 1 -0.06 0.05 0.15 0.00 0.00 0.00 0.07 -0.08 -0.20 66 6 0.02 0.01 -0.07 -0.01 0.00 0.00 0.02 0.00 -0.03 67 6 -0.03 0.03 -0.03 -0.02 -0.04 -0.03 0.01 0.05 0.02 68 1 -0.03 0.02 -0.05 0.03 -0.10 -0.15 0.04 0.03 0.03 69 1 0.00 0.03 0.03 0.03 0.06 0.00 0.04 0.08 0.07 70 1 -0.09 0.04 -0.02 -0.11 -0.11 0.02 -0.04 0.09 0.00 71 13 0.01 -0.02 -0.06 0.00 0.01 0.00 -0.01 -0.01 -0.04 72 1 0.01 0.03 -0.10 -0.01 0.00 0.01 0.01 0.00 -0.05 73 6 0.02 0.02 -0.06 0.00 0.00 0.01 0.01 0.00 -0.03 74 8 -0.04 0.08 -0.07 0.02 -0.01 0.02 0.01 0.01 -0.03 75 8 0.05 -0.04 -0.01 0.01 0.01 0.00 0.01 -0.02 -0.01 76 6 -0.02 0.02 0.04 0.00 0.01 -0.03 -0.01 0.00 0.03 77 1 0.09 -0.11 -0.11 -0.02 -0.01 -0.04 0.00 0.00 0.02 78 1 -0.26 0.11 -0.02 0.01 0.02 -0.05 -0.06 -0.01 0.04 79 1 0.08 0.10 0.28 0.00 0.00 -0.05 0.01 0.03 0.06 25 26 27 A A A Frequencies -- 199.5367 210.2803 218.5777 Red. masses -- 3.1467 3.7295 3.1273 Frc consts -- 0.0738 0.0972 0.0880 IR Inten -- 4.6811 2.8257 1.9693 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 -0.02 0.03 -0.02 -0.02 0.02 -0.04 0.00 2 7 -0.04 -0.08 0.00 0.06 0.04 -0.02 0.00 0.00 -0.04 3 7 -0.03 0.01 0.02 0.01 -0.04 -0.03 -0.04 0.05 0.00 4 8 0.08 0.12 -0.03 0.08 0.16 0.06 -0.01 -0.08 0.02 5 8 0.01 0.01 0.04 -0.06 0.04 0.05 0.01 0.00 0.01 6 6 0.07 0.08 -0.03 0.03 0.06 0.07 0.01 -0.03 0.02 7 6 0.05 0.07 -0.02 0.02 0.00 0.04 0.05 0.03 0.03 8 6 0.07 0.09 0.01 0.00 -0.02 0.01 0.09 0.12 0.05 9 1 0.06 0.10 0.02 0.01 -0.03 -0.01 0.13 0.18 0.06 10 6 0.06 0.03 0.00 -0.03 -0.03 0.00 0.03 0.03 0.03 11 6 0.04 -0.04 -0.03 -0.06 -0.06 0.02 -0.03 -0.06 0.01 12 1 0.01 -0.12 -0.05 -0.09 -0.08 0.01 -0.07 -0.14 -0.01 13 6 0.04 0.00 -0.04 -0.02 -0.01 0.05 -0.03 -0.05 0.00 14 6 -0.09 -0.10 -0.06 0.06 -0.10 0.04 0.00 -0.10 0.02 15 1 -0.47 -0.16 -0.01 -0.17 -0.13 0.07 0.10 -0.15 0.15 16 1 0.01 0.10 0.00 0.19 0.07 0.02 -0.07 -0.25 -0.04 17 6 -0.04 -0.04 0.02 0.04 0.04 -0.02 -0.03 0.04 -0.01 18 6 -0.02 0.01 0.04 0.02 -0.02 -0.01 -0.04 0.02 -0.02 19 1 0.05 -0.41 -0.23 0.18 -0.33 0.04 -0.05 -0.02 -0.08 20 6 0.02 -0.09 0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 21 1 -0.06 -0.09 0.11 0.07 0.07 -0.09 -0.09 -0.06 0.08 22 1 0.03 -0.11 0.04 -0.01 0.07 -0.01 0.00 -0.09 0.02 23 1 0.07 -0.17 0.02 -0.02 0.14 0.01 0.01 -0.12 0.01 24 6 -0.02 -0.07 -0.03 -0.02 -0.02 0.03 -0.05 -0.05 -0.01 25 1 -0.01 -0.10 0.02 -0.05 0.00 0.09 -0.07 -0.03 0.03 26 1 -0.08 -0.05 -0.06 -0.03 -0.10 0.00 -0.05 -0.10 -0.03 27 6 -0.05 -0.09 0.03 0.11 0.00 -0.07 0.04 -0.03 -0.07 28 1 -0.05 -0.10 0.04 0.11 -0.03 -0.14 0.05 -0.04 -0.15 29 1 -0.06 -0.11 0.04 0.18 -0.02 -0.03 0.10 -0.06 -0.03 30 6 -0.03 -0.08 0.06 0.08 0.03 -0.04 0.00 0.03 -0.02 31 1 -0.02 -0.07 0.08 0.06 -0.01 -0.11 -0.03 -0.01 -0.11 32 1 -0.05 -0.09 0.06 0.16 0.03 0.01 0.10 0.02 0.06 33 6 0.00 -0.08 0.03 -0.01 0.11 0.01 -0.11 0.15 0.03 34 1 0.02 -0.11 0.06 -0.07 0.20 -0.08 -0.19 0.29 -0.10 35 1 0.04 -0.07 -0.01 -0.05 0.15 0.13 -0.18 0.20 0.22 36 1 -0.08 -0.02 0.02 0.07 0.04 -0.04 0.01 0.06 -0.05 37 1 -0.01 0.03 0.04 0.02 0.02 0.00 -0.04 -0.01 -0.03 38 6 -0.02 0.00 0.06 0.04 -0.06 0.04 -0.04 0.05 -0.06 39 1 -0.03 -0.01 0.07 0.02 -0.13 0.06 -0.02 0.07 -0.08 40 1 -0.01 0.01 0.06 0.10 -0.03 0.08 -0.06 0.03 -0.09 41 6 -0.05 0.00 0.03 0.01 -0.04 -0.01 -0.02 0.06 -0.03 42 1 -0.07 0.00 0.04 -0.04 0.01 -0.01 0.02 0.01 -0.03 43 1 -0.03 0.01 0.02 0.02 -0.07 -0.08 -0.01 0.10 0.02 44 6 -0.05 0.00 0.01 0.04 -0.06 0.02 -0.07 0.08 -0.07 45 1 -0.04 0.01 -0.01 0.01 -0.08 0.09 -0.03 0.13 -0.15 46 1 -0.06 0.00 0.00 0.11 -0.06 0.03 -0.17 0.10 -0.08 47 6 -0.01 0.02 0.01 -0.04 -0.01 -0.03 0.00 0.00 0.02 48 1 -0.02 0.00 0.01 -0.03 0.03 -0.02 0.00 -0.03 -0.01 49 1 -0.01 0.03 0.01 -0.05 -0.02 -0.04 0.03 0.01 0.04 50 6 0.02 0.01 0.00 -0.08 0.00 -0.02 0.02 0.00 0.02 51 6 0.02 0.01 -0.02 -0.08 -0.05 -0.04 0.02 0.01 0.02 52 1 0.02 0.01 -0.01 -0.09 -0.07 -0.06 0.02 0.03 0.05 53 6 0.01 0.01 -0.02 -0.06 -0.05 -0.02 0.02 -0.01 -0.02 54 6 0.01 0.00 -0.03 -0.04 -0.02 -0.02 0.01 -0.03 -0.05 55 1 0.01 0.00 -0.03 -0.02 -0.03 -0.02 0.01 -0.04 -0.07 56 6 0.01 0.01 -0.01 -0.05 0.02 -0.01 0.01 -0.02 -0.01 57 6 0.01 0.01 0.01 -0.06 0.03 0.02 0.02 -0.01 0.01 58 6 0.00 0.05 0.00 -0.05 -0.09 0.09 0.01 0.03 0.00 59 1 -0.04 0.06 0.00 -0.06 -0.10 0.10 -0.03 0.04 0.01 60 1 0.02 0.07 0.02 -0.11 -0.11 0.16 0.03 0.06 0.02 61 1 0.02 0.06 0.01 0.06 -0.11 0.12 0.02 0.05 0.01 62 6 0.02 0.02 0.00 -0.04 0.02 -0.03 -0.01 -0.01 0.05 63 1 0.01 0.03 -0.01 -0.04 0.01 -0.03 -0.01 0.03 0.02 64 1 0.02 0.02 0.00 -0.04 0.05 -0.05 0.00 -0.07 0.08 65 1 0.02 0.02 0.00 -0.02 0.01 -0.05 -0.03 0.02 0.09 66 6 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.02 -0.01 67 6 -0.02 -0.04 -0.04 -0.02 -0.01 -0.02 0.02 0.03 0.03 68 1 -0.09 0.02 0.00 -0.04 0.01 0.00 0.03 0.03 0.05 69 1 -0.08 -0.13 -0.12 -0.03 -0.05 -0.03 0.03 0.04 0.07 70 1 0.10 -0.06 -0.05 0.01 0.00 -0.03 -0.02 0.08 0.01 71 13 0.02 0.03 0.00 0.04 0.05 0.00 0.02 -0.01 0.02 72 1 -0.01 0.00 0.00 -0.01 -0.01 -0.05 0.02 0.00 -0.03 73 6 -0.02 0.02 0.01 -0.01 0.00 -0.03 0.03 -0.03 -0.03 74 8 -0.05 0.04 0.00 -0.02 0.02 -0.03 0.07 -0.05 -0.01 75 8 0.00 0.02 0.00 -0.02 -0.02 -0.02 -0.01 -0.03 -0.02 76 6 0.02 0.00 -0.03 0.00 -0.02 0.01 -0.03 -0.01 0.04 77 1 0.06 -0.03 -0.07 0.02 -0.01 0.00 -0.05 0.04 0.08 78 1 -0.01 0.05 -0.06 -0.03 -0.02 0.01 -0.02 -0.07 0.08 79 1 0.03 -0.02 0.03 0.00 -0.02 0.04 -0.03 0.02 0.01 28 29 30 A A A Frequencies -- 229.3568 235.7756 238.5522 Red. masses -- 2.7736 1.5038 2.1719 Frc consts -- 0.0860 0.0493 0.0728 IR Inten -- 0.7949 0.8749 4.3730 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.04 -0.04 -0.05 0.00 0.01 0.02 -0.03 0.00 2 7 -0.01 0.01 0.03 0.01 -0.01 -0.01 0.03 0.03 0.02 3 7 -0.05 0.05 -0.02 0.00 0.00 0.01 0.02 0.01 -0.01 4 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 5 8 0.01 -0.03 -0.02 0.01 -0.01 -0.01 -0.02 0.03 0.02 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 8 6 -0.03 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 9 1 -0.05 -0.07 -0.02 -0.01 -0.03 -0.01 0.00 0.02 0.00 10 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 11 6 0.01 0.04 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 12 1 0.03 0.08 0.02 0.02 0.02 0.00 -0.01 -0.02 -0.01 13 6 0.01 0.03 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 0.02 0.01 0.05 -0.01 0.00 -0.05 0.03 -0.02 15 1 -0.13 0.04 -0.06 0.20 -0.01 0.04 0.05 0.04 -0.01 16 1 0.08 0.16 0.04 0.00 -0.13 -0.05 -0.13 -0.06 0.00 17 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.03 0.03 0.02 18 6 0.02 0.06 0.05 0.01 -0.01 0.02 0.01 0.03 -0.01 19 1 0.07 -0.09 0.05 -0.01 0.11 0.03 -0.11 0.15 -0.05 20 6 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 21 1 0.00 0.02 -0.02 0.02 -0.01 0.02 -0.01 0.01 0.00 22 1 -0.01 0.02 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.00 23 1 -0.02 0.03 -0.01 0.03 -0.02 0.01 -0.01 0.01 0.00 24 6 0.00 0.02 0.01 0.02 0.00 -0.01 -0.02 0.01 0.01 25 1 0.01 0.01 0.00 0.03 -0.01 -0.02 -0.04 0.02 0.05 26 1 0.00 0.03 0.02 0.02 0.00 -0.01 -0.04 -0.02 -0.01 27 6 0.01 0.00 0.01 0.00 -0.01 -0.01 0.05 0.02 0.00 28 1 0.00 -0.01 0.01 0.01 0.00 -0.03 0.05 0.00 -0.01 29 1 0.03 0.02 0.00 0.01 -0.02 -0.01 0.07 0.03 0.00 30 6 0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.05 0.00 -0.02 31 1 0.02 -0.04 -0.01 -0.02 -0.01 -0.03 0.06 0.05 0.02 32 1 0.01 -0.02 -0.04 0.01 0.00 0.01 -0.03 0.00 -0.05 33 6 0.03 -0.06 -0.01 -0.03 0.02 0.01 0.10 -0.08 -0.03 34 1 0.02 -0.12 0.03 -0.05 0.06 -0.03 0.14 -0.21 0.07 35 1 0.06 -0.06 -0.07 -0.06 0.03 0.05 0.17 -0.11 -0.18 36 1 -0.05 0.01 0.06 -0.01 0.00 0.00 0.00 0.01 0.05 37 1 0.05 0.16 0.05 0.01 0.02 0.03 0.02 -0.01 -0.03 38 6 0.07 -0.01 0.15 0.04 -0.02 0.04 -0.09 0.05 -0.01 39 1 -0.01 -0.17 0.25 0.02 -0.05 0.05 -0.07 0.13 -0.03 40 1 0.24 0.03 0.23 0.08 -0.02 0.04 -0.17 0.05 -0.03 41 6 -0.05 0.05 -0.01 0.02 0.01 0.00 -0.08 -0.03 0.01 42 1 -0.18 0.02 0.03 -0.01 0.02 0.01 -0.07 -0.05 0.02 43 1 0.04 0.09 -0.10 0.04 0.02 -0.03 -0.12 -0.05 0.05 44 6 -0.11 0.08 -0.11 0.00 0.02 0.00 -0.02 -0.05 -0.01 45 1 -0.05 0.14 -0.22 0.00 0.03 -0.02 -0.02 -0.08 -0.01 46 1 -0.24 0.06 -0.13 -0.03 0.03 0.00 0.00 -0.07 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 48 1 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.04 0.00 -0.03 49 1 0.02 -0.02 0.03 0.01 0.02 0.00 0.03 -0.05 0.03 50 6 0.01 0.00 0.03 0.01 -0.01 -0.02 -0.02 0.03 0.04 51 6 0.00 0.01 0.06 0.01 -0.01 -0.02 -0.02 0.04 0.06 52 1 0.00 0.03 0.09 0.01 -0.02 -0.04 -0.03 0.06 0.11 53 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 54 6 0.00 -0.04 -0.04 0.00 0.02 0.04 0.00 -0.04 -0.09 55 1 0.00 -0.05 -0.06 0.00 0.03 0.07 0.01 -0.08 -0.16 56 6 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 57 6 0.01 -0.03 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.02 58 6 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.03 0.03 59 1 0.01 -0.04 0.02 0.02 0.00 -0.02 -0.01 -0.03 0.04 60 1 -0.01 -0.04 0.02 0.01 0.00 -0.03 -0.03 -0.04 0.06 61 1 0.01 -0.03 0.02 -0.02 0.01 -0.02 0.05 -0.04 0.05 62 6 -0.05 -0.05 0.06 0.01 -0.01 -0.02 -0.02 0.03 0.03 63 1 -0.09 -0.05 0.09 0.01 -0.03 0.00 -0.02 0.09 0.00 64 1 -0.01 -0.10 0.12 0.01 0.02 -0.03 -0.01 -0.04 0.06 65 1 -0.11 -0.03 0.06 0.02 -0.02 -0.04 -0.02 0.07 0.10 66 6 0.01 0.00 -0.06 -0.01 0.02 0.00 0.02 -0.02 -0.01 67 6 0.03 0.09 0.00 0.01 0.04 0.00 0.00 -0.01 0.01 68 1 0.14 0.00 -0.05 -0.20 0.29 0.40 -0.18 0.20 0.30 69 1 0.12 0.22 0.11 -0.21 -0.34 -0.24 -0.16 -0.31 -0.14 70 1 -0.14 0.13 0.00 0.48 0.20 -0.17 0.34 0.12 -0.11 71 13 0.01 -0.01 -0.03 -0.03 -0.02 0.01 0.02 0.03 0.01 72 1 0.00 0.00 -0.09 0.00 0.04 0.02 0.03 0.01 -0.02 73 6 0.02 -0.01 -0.06 -0.02 0.01 -0.02 0.02 -0.02 -0.02 74 8 0.00 0.02 -0.06 -0.08 0.03 -0.05 0.06 -0.04 -0.01 75 8 0.06 -0.08 -0.01 0.03 -0.03 0.00 -0.05 0.00 -0.03 76 6 -0.04 0.00 0.04 -0.02 0.00 0.04 -0.01 -0.02 0.03 77 1 -0.04 -0.05 0.00 0.00 -0.02 0.02 0.00 0.06 0.08 78 1 -0.17 0.02 0.03 -0.10 0.01 0.04 0.03 -0.08 0.08 79 1 0.02 0.11 0.12 0.02 0.05 0.10 -0.03 -0.04 -0.01 31 32 33 A A A Frequencies -- 242.0673 251.4091 258.5939 Red. masses -- 3.7691 3.3603 3.1466 Frc consts -- 0.1301 0.1251 0.1240 IR Inten -- 2.3006 3.9489 5.2964 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.05 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.01 2 7 0.07 0.03 0.00 -0.01 -0.03 -0.04 -0.01 -0.04 -0.02 3 7 0.05 -0.02 0.03 0.02 -0.05 -0.03 -0.01 -0.01 0.02 4 8 -0.06 -0.10 -0.04 0.00 0.04 0.01 0.00 -0.02 -0.01 5 8 -0.02 0.03 0.03 0.00 -0.01 -0.05 -0.02 0.03 0.09 6 6 -0.02 -0.06 -0.03 0.00 0.02 0.02 0.00 -0.01 -0.01 7 6 0.02 -0.01 -0.02 0.00 -0.01 0.01 -0.03 -0.05 -0.01 8 6 0.06 0.05 -0.01 -0.02 -0.03 0.00 -0.06 -0.11 -0.02 9 1 0.08 0.10 0.01 -0.04 -0.06 -0.01 -0.13 -0.23 -0.04 10 6 0.05 0.00 -0.01 0.00 0.00 0.01 0.03 0.05 0.01 11 6 0.02 -0.04 -0.02 0.01 0.04 0.02 0.12 0.19 0.04 12 1 0.01 -0.06 -0.03 0.02 0.06 0.03 0.18 0.31 0.06 13 6 0.01 -0.04 -0.02 0.01 0.02 0.02 0.04 0.05 0.01 14 6 0.07 -0.05 -0.02 0.04 -0.01 0.02 -0.01 0.08 0.00 15 1 0.07 -0.07 0.02 0.04 -0.01 0.02 -0.06 0.14 -0.13 16 1 0.09 -0.06 -0.06 0.07 0.01 0.00 0.04 0.20 0.06 17 6 0.04 0.02 0.02 0.00 -0.03 -0.05 -0.01 -0.01 0.00 18 6 0.03 0.02 0.04 0.00 -0.05 -0.03 -0.02 -0.02 0.00 19 1 0.08 -0.07 0.00 0.06 -0.03 0.06 0.02 0.04 0.09 20 6 0.05 -0.06 0.04 -0.01 0.01 -0.02 -0.02 -0.03 -0.02 21 1 0.01 -0.07 0.09 -0.01 0.02 -0.03 -0.10 -0.03 0.03 22 1 0.03 -0.07 0.07 0.01 0.01 -0.05 0.02 -0.06 -0.07 23 1 0.10 -0.12 0.03 -0.04 0.03 -0.03 -0.05 -0.08 -0.05 24 6 0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.07 -0.09 0.02 25 1 -0.03 0.02 0.04 0.04 -0.04 -0.03 -0.09 -0.15 0.20 26 1 0.00 -0.05 -0.03 0.03 -0.01 0.00 -0.18 -0.19 -0.09 27 6 0.10 0.03 -0.06 -0.03 -0.03 -0.01 0.07 -0.11 -0.05 28 1 0.11 0.03 -0.11 -0.03 -0.02 0.01 0.07 -0.15 -0.17 29 1 0.13 0.03 -0.04 -0.05 -0.05 0.00 0.17 -0.16 0.01 30 6 0.04 0.04 -0.07 -0.01 -0.01 0.02 0.02 -0.04 0.02 31 1 0.03 0.09 -0.08 -0.02 -0.05 0.00 0.00 -0.01 -0.02 32 1 -0.02 0.02 -0.08 0.04 -0.01 0.05 0.03 -0.07 0.09 33 6 0.04 -0.03 -0.05 -0.04 0.06 0.01 -0.03 0.03 0.04 34 1 0.04 -0.10 -0.01 -0.06 0.16 -0.06 -0.06 0.08 -0.01 35 1 0.06 -0.05 -0.12 -0.09 0.09 0.13 -0.04 0.06 0.11 36 1 0.01 0.01 0.05 0.03 -0.01 -0.08 0.00 0.01 -0.02 37 1 0.03 -0.02 0.03 -0.01 -0.02 -0.01 -0.03 -0.05 -0.01 38 6 -0.06 0.04 0.03 0.04 -0.09 0.02 -0.04 0.01 -0.04 39 1 -0.03 0.13 0.00 0.01 -0.17 0.04 -0.01 0.05 -0.07 40 1 -0.15 0.03 0.00 0.10 -0.07 0.06 -0.09 -0.01 -0.07 41 6 -0.06 -0.04 0.04 0.02 -0.08 -0.02 -0.02 0.00 0.00 42 1 -0.06 -0.04 0.04 -0.01 -0.07 -0.02 0.01 0.01 -0.01 43 1 -0.09 -0.07 0.05 0.04 -0.07 -0.05 -0.04 -0.02 0.02 44 6 0.01 -0.06 0.03 0.00 -0.06 -0.04 0.00 -0.01 0.03 45 1 0.02 -0.10 0.01 0.01 -0.05 -0.06 -0.01 -0.03 0.04 46 1 0.02 -0.07 0.02 -0.01 -0.08 -0.05 0.02 0.00 0.04 47 6 0.05 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 0.02 48 1 0.09 0.02 -0.03 0.02 -0.03 -0.03 0.01 0.00 0.01 49 1 0.07 -0.05 0.05 0.00 -0.10 0.02 0.01 0.00 0.02 50 6 -0.01 0.02 0.02 -0.01 0.04 0.08 0.00 0.00 0.01 51 6 -0.01 0.03 0.03 -0.02 0.13 0.22 0.01 -0.03 -0.05 52 1 -0.02 0.03 0.05 -0.03 0.21 0.38 0.01 -0.05 -0.08 53 6 0.00 0.00 -0.01 0.00 0.03 0.03 0.01 -0.02 -0.03 54 6 0.01 -0.02 -0.05 0.02 -0.07 -0.15 0.01 -0.01 -0.01 55 1 0.01 -0.04 -0.08 0.03 -0.14 -0.28 0.01 -0.02 -0.01 56 6 0.00 0.00 -0.01 0.02 -0.02 -0.07 0.00 0.01 0.02 57 6 -0.02 0.02 0.02 0.00 0.00 -0.02 -0.01 0.03 0.06 58 6 0.01 -0.02 0.02 -0.01 0.06 -0.07 -0.01 0.07 0.00 59 1 0.01 -0.02 0.03 0.02 0.06 -0.09 -0.10 0.09 -0.01 60 1 -0.02 -0.03 0.04 0.05 0.07 -0.13 0.04 0.12 0.02 61 1 0.04 -0.03 0.03 -0.12 0.06 -0.10 0.00 0.08 0.00 62 6 0.01 0.03 0.01 0.06 0.12 0.05 0.07 0.05 -0.04 63 1 0.03 0.08 -0.04 0.02 0.30 -0.05 0.11 0.07 -0.08 64 1 0.00 -0.01 0.00 0.09 0.04 0.11 0.02 0.08 -0.09 65 1 0.03 0.06 0.07 0.12 0.17 0.22 0.14 0.03 -0.01 66 6 -0.06 0.03 0.02 -0.01 0.01 0.03 -0.01 0.00 -0.02 67 6 0.00 0.03 -0.02 0.00 -0.01 0.01 0.01 0.03 -0.01 68 1 0.19 -0.16 -0.25 -0.02 0.00 0.02 0.06 -0.01 -0.04 69 1 0.14 0.31 0.08 -0.02 -0.03 -0.02 0.04 0.09 0.02 70 1 -0.27 -0.08 0.08 0.04 -0.02 0.01 -0.05 0.03 -0.01 71 13 -0.06 0.04 0.02 -0.02 -0.03 -0.01 0.01 0.05 0.02 72 1 -0.05 0.01 0.06 -0.01 -0.01 0.03 0.00 0.02 -0.02 73 6 -0.07 0.03 0.01 -0.02 0.02 0.03 0.01 -0.02 -0.04 74 8 -0.19 0.08 -0.04 -0.03 0.02 0.03 0.02 -0.03 -0.04 75 8 0.09 -0.06 0.05 0.00 0.03 0.03 0.01 -0.05 -0.03 76 6 -0.02 0.01 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.04 77 1 -0.02 -0.13 -0.09 0.02 -0.02 -0.04 -0.04 0.01 0.05 78 1 -0.16 0.10 -0.06 0.04 0.04 -0.05 -0.08 -0.05 0.06 79 1 0.04 0.09 0.11 0.01 -0.02 -0.03 -0.01 0.04 0.05 34 35 36 A A A Frequencies -- 272.8298 279.1120 288.7546 Red. masses -- 3.3992 3.2805 3.3610 Frc consts -- 0.1491 0.1506 0.1651 IR Inten -- 3.4161 3.4561 5.0875 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 -0.02 0.02 -0.07 0.01 -0.01 0.11 -0.05 0.00 2 7 -0.04 -0.01 -0.06 -0.07 0.01 -0.03 0.01 0.05 0.02 3 7 0.01 0.03 -0.02 0.02 0.01 -0.03 -0.02 0.01 -0.01 4 8 -0.04 -0.02 -0.02 -0.02 0.05 -0.01 -0.03 -0.03 -0.02 5 8 0.02 0.01 -0.06 -0.01 -0.01 0.04 -0.04 -0.05 0.03 6 6 -0.03 -0.02 0.01 -0.02 0.03 0.00 -0.02 -0.01 0.00 7 6 -0.02 -0.03 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 8 6 -0.04 -0.03 -0.02 -0.03 0.03 -0.04 -0.01 0.03 -0.01 9 1 -0.07 -0.09 -0.04 -0.03 0.03 -0.06 0.00 0.04 -0.02 10 6 0.01 0.05 0.01 -0.03 0.01 -0.03 -0.02 0.01 -0.01 11 6 0.05 0.11 0.01 -0.03 0.01 -0.04 -0.02 0.00 -0.02 12 1 0.08 0.17 0.03 -0.04 0.01 -0.04 -0.03 0.00 -0.02 13 6 -0.01 0.02 0.00 -0.02 0.03 -0.01 -0.02 0.00 0.00 14 6 0.13 -0.04 0.04 0.16 -0.10 0.01 0.05 -0.03 0.01 15 1 0.20 -0.05 0.06 0.18 -0.15 0.12 0.10 -0.04 0.05 16 1 0.20 -0.05 -0.07 0.26 -0.10 -0.15 0.06 -0.06 -0.05 17 6 -0.02 0.04 -0.05 -0.01 0.03 -0.06 0.01 0.03 0.01 18 6 -0.01 0.06 -0.01 -0.01 0.04 -0.04 0.00 0.03 0.01 19 1 0.15 -0.05 0.16 0.21 -0.17 0.10 0.05 -0.01 0.04 20 6 -0.01 -0.05 0.08 0.02 -0.04 0.16 0.00 -0.01 0.06 21 1 -0.07 -0.05 0.16 0.02 -0.06 0.23 0.00 -0.01 0.08 22 1 -0.03 -0.06 0.12 -0.08 -0.01 0.28 -0.04 0.00 0.10 23 1 0.06 -0.14 0.06 0.19 -0.13 0.16 0.05 -0.04 0.06 24 6 -0.08 -0.07 -0.01 -0.04 0.02 -0.02 -0.02 0.03 0.02 25 1 -0.09 -0.09 0.10 -0.03 0.01 -0.02 -0.04 0.05 0.03 26 1 -0.13 -0.14 -0.07 -0.04 0.02 -0.01 -0.03 0.01 0.01 27 6 -0.01 -0.06 -0.04 -0.11 0.02 0.04 0.03 0.04 0.00 28 1 -0.02 -0.09 -0.08 -0.13 0.02 0.15 0.02 0.03 0.00 29 1 0.02 -0.09 -0.02 -0.19 0.04 0.00 0.04 0.06 0.00 30 6 0.01 -0.02 0.00 0.00 -0.01 0.04 0.04 0.02 -0.02 31 1 0.02 -0.01 0.02 0.03 -0.04 0.11 0.04 0.03 -0.01 32 1 0.01 -0.04 0.04 -0.01 0.01 0.00 0.02 0.03 -0.05 33 6 0.02 0.02 -0.02 0.06 -0.01 -0.02 0.05 -0.02 -0.02 34 1 0.03 0.00 -0.01 0.11 -0.06 0.03 0.06 -0.08 0.03 35 1 0.06 0.04 -0.03 0.13 -0.01 -0.10 0.08 -0.03 -0.09 36 1 -0.05 0.07 -0.07 -0.02 0.05 -0.07 0.00 0.02 0.03 37 1 -0.02 0.08 0.01 -0.04 0.05 -0.01 0.01 0.05 0.01 38 6 -0.01 0.04 0.03 0.01 0.00 0.01 0.03 0.00 0.05 39 1 -0.01 0.02 0.03 0.00 -0.05 0.02 0.01 -0.05 0.07 40 1 -0.02 0.06 0.06 0.04 0.03 0.05 0.08 0.02 0.07 41 6 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 0.03 0.01 42 1 -0.03 -0.01 0.03 -0.01 0.02 0.00 -0.03 0.01 0.02 43 1 -0.03 0.00 0.03 -0.01 -0.04 -0.03 0.03 0.05 -0.01 44 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.03 0.04 -0.03 45 1 0.00 -0.01 0.01 0.01 -0.07 0.11 -0.01 0.08 -0.07 46 1 0.02 -0.02 -0.01 0.14 -0.04 0.04 -0.08 0.04 -0.04 47 6 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.03 -0.02 0.02 48 1 0.02 0.01 -0.03 0.00 0.00 0.00 -0.05 -0.05 0.02 49 1 0.03 0.02 -0.02 0.00 -0.01 -0.01 -0.03 -0.02 0.02 50 6 0.02 0.01 -0.02 0.00 0.00 0.01 -0.02 -0.04 0.03 51 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.01 52 1 0.01 0.04 0.01 0.00 -0.02 -0.01 -0.01 -0.13 -0.04 53 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.09 0.00 54 6 0.01 0.04 -0.01 0.00 -0.02 0.00 -0.02 -0.10 0.05 55 1 0.00 0.05 0.00 0.00 -0.02 0.00 -0.01 -0.09 0.07 56 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.05 0.04 57 6 0.03 0.00 -0.03 -0.01 0.00 0.02 -0.04 -0.04 0.04 58 6 0.05 -0.09 0.03 -0.01 0.01 0.00 -0.09 0.14 -0.05 59 1 0.14 -0.11 0.05 -0.03 0.02 0.00 -0.26 0.19 -0.08 60 1 -0.04 -0.16 0.04 0.01 0.03 0.00 0.09 0.28 -0.08 61 1 0.10 -0.11 0.04 -0.01 0.02 0.00 -0.18 0.19 -0.07 62 6 -0.10 -0.10 0.05 0.03 0.03 -0.01 0.14 0.08 -0.04 63 1 -0.12 -0.17 0.12 0.04 0.05 -0.04 0.16 0.17 -0.12 64 1 -0.06 -0.16 0.11 0.02 0.05 -0.04 0.09 0.17 -0.12 65 1 -0.23 -0.07 -0.01 0.08 0.02 0.01 0.31 0.03 0.03 66 6 0.05 -0.04 0.04 -0.03 0.02 -0.02 0.07 -0.04 0.00 67 6 -0.04 -0.10 0.05 0.04 0.11 0.01 -0.04 -0.09 0.02 68 1 -0.14 -0.03 0.04 0.12 0.06 0.07 -0.13 -0.04 -0.04 69 1 -0.07 -0.20 0.06 0.07 0.18 0.02 -0.05 -0.17 0.08 70 1 0.01 -0.12 0.05 0.00 0.18 -0.03 -0.06 -0.13 0.05 71 13 -0.01 0.04 -0.05 -0.04 0.03 -0.02 0.00 -0.01 -0.05 72 1 0.03 -0.06 0.00 -0.02 0.04 0.00 0.05 -0.04 -0.04 73 6 -0.01 0.03 0.05 0.03 -0.05 -0.02 0.01 0.02 -0.01 74 8 -0.06 0.07 0.03 0.13 -0.11 0.02 -0.05 0.08 -0.02 75 8 -0.06 0.09 0.01 0.02 -0.06 -0.01 -0.05 0.07 -0.03 76 6 0.05 0.00 -0.04 -0.04 -0.02 0.01 0.04 0.02 0.00 77 1 0.10 0.02 -0.05 -0.09 -0.02 0.04 0.10 0.07 0.01 78 1 0.13 0.03 -0.06 -0.07 -0.04 0.03 0.07 0.00 0.01 79 1 0.01 -0.12 -0.05 -0.03 0.05 -0.01 0.02 -0.06 0.01 37 38 39 A A A Frequencies -- 297.8647 306.5625 316.3590 Red. masses -- 4.6547 3.6248 3.7290 Frc consts -- 0.2433 0.2007 0.2199 IR Inten -- 27.8062 6.6570 16.6399 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.01 0.05 -0.02 -0.01 0.03 0.00 0.05 -0.05 2 7 0.06 0.02 0.02 -0.02 -0.05 -0.10 -0.01 -0.01 -0.09 3 7 -0.04 0.00 0.03 0.09 0.03 0.07 -0.02 0.05 -0.04 4 8 0.05 0.14 0.02 0.02 0.03 0.02 0.02 0.00 -0.02 5 8 0.02 -0.07 -0.14 -0.03 -0.11 0.05 -0.01 -0.04 -0.01 6 6 0.03 0.10 0.01 0.01 0.02 0.02 0.03 -0.03 0.02 7 6 0.00 0.05 -0.02 0.01 0.00 0.03 0.02 -0.03 0.04 8 6 -0.05 -0.03 -0.04 0.00 -0.03 0.03 0.04 -0.04 0.06 9 1 -0.09 -0.10 -0.06 -0.02 -0.05 0.03 0.03 -0.04 0.07 10 6 -0.02 -0.01 -0.03 0.01 -0.01 0.03 0.04 -0.02 0.06 11 6 0.00 0.03 -0.02 0.01 0.00 0.04 0.04 -0.02 0.06 12 1 -0.01 0.04 -0.02 0.03 0.00 0.05 0.06 -0.03 0.06 13 6 0.02 0.05 0.00 0.00 0.00 0.01 0.02 -0.03 0.02 14 6 0.03 -0.02 -0.02 0.01 -0.01 0.03 -0.02 0.00 0.05 15 1 -0.01 -0.05 0.03 0.00 -0.02 0.04 -0.03 0.02 0.02 16 1 0.08 0.00 -0.06 0.02 -0.01 0.02 -0.04 0.01 0.09 17 6 0.04 0.02 0.06 -0.01 0.03 -0.05 0.00 0.07 -0.07 18 6 -0.01 -0.01 0.02 0.04 0.06 0.06 -0.02 0.09 -0.03 19 1 0.07 -0.08 -0.01 0.02 -0.03 0.04 -0.03 0.01 0.03 20 6 0.02 0.00 0.05 -0.02 0.02 -0.05 0.00 0.02 -0.10 21 1 0.05 -0.01 0.06 -0.02 0.03 -0.08 -0.01 0.03 -0.16 22 1 -0.04 0.03 0.11 0.03 0.01 -0.10 0.09 -0.01 -0.20 23 1 0.08 -0.01 0.06 -0.09 0.06 -0.05 -0.14 0.09 -0.10 24 6 -0.03 -0.01 0.01 0.04 -0.02 -0.07 0.01 -0.05 -0.03 25 1 -0.06 -0.02 0.11 0.08 -0.05 -0.13 0.02 -0.06 -0.02 26 1 -0.08 -0.07 -0.05 0.10 -0.02 -0.03 0.03 -0.09 -0.03 27 6 0.18 -0.05 -0.07 -0.08 -0.03 -0.03 -0.01 -0.02 -0.05 28 1 0.19 -0.09 -0.25 -0.08 0.00 0.04 -0.02 -0.03 -0.03 29 1 0.34 -0.09 0.01 -0.16 -0.05 -0.05 -0.04 -0.04 -0.04 30 6 0.08 0.01 -0.03 -0.03 -0.01 0.00 0.03 0.01 -0.01 31 1 0.06 0.10 -0.07 -0.01 0.00 0.04 0.05 0.03 0.04 32 1 0.02 -0.02 0.01 -0.05 -0.02 0.02 0.00 0.00 0.01 33 6 0.05 -0.02 0.01 0.01 0.02 -0.04 0.07 0.03 -0.05 34 1 0.04 -0.09 0.04 0.03 0.01 -0.02 0.10 -0.02 0.00 35 1 0.09 -0.03 -0.05 0.03 0.02 -0.06 0.14 0.05 -0.11 36 1 0.03 0.01 0.07 -0.08 0.09 -0.08 -0.04 0.11 -0.10 37 1 0.01 -0.08 -0.02 -0.01 0.05 0.09 -0.02 0.10 -0.02 38 6 -0.08 0.06 -0.06 -0.02 0.11 0.03 -0.05 0.07 0.03 39 1 -0.04 0.16 -0.11 -0.02 0.20 0.04 -0.05 0.06 0.02 40 1 -0.18 0.02 -0.13 -0.09 0.09 -0.01 -0.07 0.10 0.06 41 6 -0.04 0.04 0.00 -0.05 0.05 0.01 -0.05 0.02 0.04 42 1 0.02 0.01 0.00 -0.07 0.03 0.02 -0.04 0.01 0.05 43 1 -0.07 0.05 0.07 -0.06 0.03 0.02 -0.07 0.01 0.07 44 6 -0.05 0.04 0.01 0.00 0.03 -0.03 0.00 0.01 0.02 45 1 -0.04 0.05 -0.01 0.06 0.01 -0.14 -0.03 0.00 0.07 46 1 -0.08 0.06 0.01 -0.09 0.04 -0.04 0.06 -0.02 0.01 47 6 -0.06 0.02 0.01 0.15 0.00 0.02 -0.05 0.02 0.00 48 1 -0.11 0.02 0.09 0.26 0.02 -0.14 -0.09 0.00 0.05 49 1 -0.09 0.11 -0.05 0.25 -0.10 0.15 -0.08 0.05 -0.04 50 6 0.00 -0.05 -0.06 -0.01 0.03 -0.01 0.00 -0.02 0.01 51 6 0.00 0.00 0.06 -0.02 0.03 -0.05 0.00 -0.06 0.00 52 1 -0.01 0.02 0.11 -0.02 0.02 -0.07 -0.01 -0.07 -0.01 53 6 -0.01 0.01 0.08 -0.02 0.02 -0.03 -0.01 -0.05 0.01 54 6 -0.01 0.01 0.08 -0.04 0.01 0.00 -0.01 -0.04 0.04 55 1 -0.01 0.04 0.15 -0.07 0.03 0.01 0.00 -0.03 0.07 56 6 0.01 -0.05 -0.06 -0.05 0.00 0.00 -0.01 -0.03 0.01 57 6 0.01 -0.09 -0.14 -0.06 -0.01 0.00 -0.01 -0.03 0.00 58 6 -0.02 0.01 -0.06 0.01 -0.10 0.06 -0.04 0.04 -0.02 59 1 0.06 0.01 -0.09 0.07 -0.13 0.09 -0.10 0.05 -0.03 60 1 0.04 0.01 -0.16 -0.11 -0.17 0.11 0.04 0.09 -0.03 61 1 -0.16 0.02 -0.10 0.13 -0.12 0.09 -0.08 0.06 -0.02 62 6 0.00 -0.01 0.02 0.05 0.11 -0.05 0.03 0.00 0.00 63 1 -0.07 0.03 0.04 0.06 0.19 -0.12 0.02 0.01 -0.01 64 1 0.06 -0.01 0.08 0.02 0.18 -0.11 0.02 0.03 -0.01 65 1 0.00 -0.01 0.02 0.18 0.08 0.00 0.06 -0.02 0.00 66 6 -0.02 0.02 0.05 0.03 0.01 0.01 -0.07 0.00 -0.01 67 6 0.00 -0.01 0.01 -0.02 -0.04 0.00 0.04 0.09 0.00 68 1 0.05 -0.06 -0.07 -0.03 -0.06 -0.11 0.08 0.11 0.21 69 1 0.04 0.07 0.03 0.01 -0.01 0.04 -0.01 0.06 -0.10 70 1 -0.07 -0.06 0.06 -0.09 -0.11 0.05 0.18 0.21 -0.10 71 13 -0.07 -0.12 0.05 -0.03 -0.12 0.01 0.02 -0.01 -0.06 72 1 0.01 0.04 0.08 0.04 0.04 0.02 -0.10 -0.07 -0.01 73 6 0.02 0.00 0.02 0.03 0.01 -0.03 -0.06 0.00 0.10 74 8 0.06 -0.05 0.03 0.01 -0.01 -0.03 0.02 0.03 0.14 75 8 0.00 0.02 0.01 0.00 0.03 -0.04 0.01 -0.04 0.14 76 6 0.00 0.02 0.01 0.02 0.04 0.04 -0.03 -0.09 -0.13 77 1 0.00 0.04 0.02 0.05 0.09 0.06 -0.11 -0.25 -0.19 78 1 0.02 0.01 0.02 0.00 -0.01 0.08 0.05 0.09 -0.25 79 1 0.00 0.02 -0.01 0.02 0.04 0.06 -0.05 -0.12 -0.17 40 41 42 A A A Frequencies -- 324.4763 329.7185 346.5646 Red. masses -- 4.5814 3.3444 3.1257 Frc consts -- 0.2842 0.2142 0.2212 IR Inten -- 26.2812 19.6581 22.6705 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.00 -0.03 0.06 0.00 -0.06 -0.02 0.00 0.02 2 7 0.05 -0.04 0.03 -0.01 0.04 0.09 -0.03 0.04 0.02 3 7 0.07 -0.06 0.17 0.04 -0.01 0.03 0.02 0.00 0.00 4 8 -0.05 0.07 -0.08 0.02 -0.03 0.03 -0.01 -0.01 -0.10 5 8 -0.05 0.08 -0.11 0.00 -0.08 0.01 -0.02 0.00 -0.02 6 6 -0.03 0.04 0.01 0.02 0.01 -0.01 0.07 0.03 0.02 7 6 -0.03 0.03 0.01 0.01 0.01 -0.02 0.06 0.02 0.03 8 6 -0.03 0.02 0.00 -0.02 0.00 -0.05 0.04 -0.07 0.02 9 1 -0.04 0.02 0.02 -0.02 -0.02 -0.08 0.01 -0.09 0.03 10 6 -0.01 -0.01 0.01 -0.04 0.02 -0.05 0.03 -0.10 0.00 11 6 0.00 -0.01 0.01 -0.03 0.03 -0.06 0.03 -0.07 0.01 12 1 0.00 -0.01 0.01 -0.06 0.04 -0.06 0.00 -0.12 0.00 13 6 0.02 0.00 0.01 -0.02 0.02 -0.01 0.07 0.01 0.03 14 6 0.07 -0.05 0.03 -0.04 0.03 -0.04 -0.04 0.02 0.01 15 1 0.09 -0.08 0.10 -0.06 0.04 -0.06 -0.09 0.01 0.01 16 1 0.12 -0.06 -0.07 -0.07 0.03 0.01 -0.10 0.01 0.09 17 6 0.02 -0.08 0.06 -0.01 -0.01 0.06 0.00 0.02 -0.02 18 6 0.04 -0.09 0.10 0.01 -0.02 0.02 0.01 0.03 0.00 19 1 0.09 -0.08 0.08 -0.05 0.04 -0.07 -0.06 0.02 -0.08 20 6 -0.01 0.02 -0.04 0.00 -0.02 0.10 0.07 0.00 -0.06 21 1 0.01 0.03 -0.08 0.01 -0.03 0.15 0.16 0.00 -0.14 22 1 0.02 0.02 -0.08 -0.09 0.01 0.20 0.08 0.03 -0.08 23 1 -0.07 0.06 -0.04 0.14 -0.08 0.10 0.00 0.10 -0.04 24 6 0.07 0.00 0.00 -0.13 -0.03 0.09 -0.13 -0.11 0.13 25 1 0.10 0.01 -0.08 -0.21 -0.03 0.30 -0.22 -0.15 0.48 26 1 0.11 0.07 0.04 -0.29 -0.14 -0.04 -0.35 -0.31 -0.08 27 6 0.04 -0.02 0.02 0.01 0.06 0.02 -0.08 0.08 0.03 28 1 0.05 -0.01 -0.01 0.01 0.05 0.01 -0.09 0.10 0.14 29 1 0.05 -0.03 0.03 0.03 0.09 0.02 -0.16 0.13 -0.02 30 6 -0.03 -0.03 0.01 -0.02 0.02 -0.03 -0.01 0.04 -0.01 31 1 -0.05 -0.01 -0.03 -0.04 -0.02 -0.07 0.00 -0.04 0.01 32 1 -0.03 -0.03 0.01 0.02 0.04 -0.05 0.04 0.07 -0.05 33 6 -0.06 -0.05 0.04 -0.06 0.00 0.02 0.00 0.04 -0.01 34 1 -0.08 -0.02 0.01 -0.09 0.02 -0.01 0.01 0.04 -0.01 35 1 -0.11 -0.06 0.08 -0.11 -0.01 0.06 -0.01 0.03 -0.01 36 1 0.01 -0.08 0.08 0.02 -0.04 0.08 0.01 0.02 -0.02 37 1 -0.01 -0.18 0.11 0.01 -0.04 0.02 -0.01 0.04 0.02 38 6 -0.01 0.00 -0.03 0.03 0.01 -0.03 0.02 0.01 0.02 39 1 0.00 0.12 -0.03 0.03 0.03 -0.03 0.01 0.00 0.03 40 1 -0.07 -0.07 -0.14 0.02 -0.01 -0.06 0.04 0.02 0.04 41 6 -0.02 0.03 -0.04 0.03 0.01 -0.03 0.01 0.01 0.00 42 1 -0.01 0.00 -0.03 0.04 0.01 -0.03 -0.01 0.02 0.00 43 1 -0.01 0.05 -0.02 0.03 0.02 -0.03 0.01 0.00 -0.02 44 6 -0.06 0.04 -0.05 0.02 0.01 -0.03 0.02 0.00 0.01 45 1 0.06 0.05 -0.26 0.05 0.02 -0.08 0.02 -0.01 0.01 46 1 -0.27 0.10 -0.04 -0.03 0.03 -0.02 0.03 0.00 0.01 47 6 0.14 -0.07 0.10 0.09 -0.02 0.00 0.03 -0.01 -0.02 48 1 0.26 -0.01 -0.05 0.15 -0.01 -0.09 0.05 0.00 -0.03 49 1 0.24 -0.14 0.23 0.15 -0.07 0.07 0.05 -0.01 0.00 50 6 -0.03 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.02 -0.04 51 6 -0.03 -0.01 -0.04 -0.01 0.04 -0.01 0.00 0.00 0.02 52 1 -0.02 -0.02 -0.07 0.00 0.05 -0.01 -0.01 0.01 0.05 53 6 -0.02 -0.01 -0.02 -0.02 0.03 -0.01 0.01 0.01 0.04 54 6 -0.01 0.02 0.01 -0.03 0.02 -0.01 0.00 -0.01 0.03 55 1 -0.01 0.03 0.04 -0.05 0.02 -0.01 -0.01 0.01 0.05 56 6 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.01 -0.04 -0.03 57 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.04 -0.05 58 6 -0.03 0.01 0.00 0.01 -0.06 0.03 0.01 0.00 -0.02 59 1 -0.07 0.01 0.01 0.07 -0.08 0.04 0.05 0.00 -0.03 60 1 -0.02 0.03 0.01 -0.08 -0.12 0.04 0.02 -0.01 -0.06 61 1 -0.01 0.02 0.01 0.06 -0.08 0.04 -0.06 -0.01 -0.04 62 6 0.01 0.00 0.00 0.02 0.07 -0.03 0.01 -0.01 0.01 63 1 0.00 0.01 0.00 0.01 0.13 -0.07 -0.02 0.03 0.01 64 1 0.02 0.02 0.00 0.01 0.10 -0.05 0.04 -0.02 0.04 65 1 0.03 -0.01 -0.01 0.09 0.05 0.01 0.02 0.00 0.03 66 6 0.01 -0.02 -0.01 -0.03 0.00 -0.05 0.02 0.00 0.02 67 6 0.02 0.03 0.03 0.01 0.05 -0.05 0.00 -0.01 0.02 68 1 0.02 0.05 0.12 0.02 0.07 0.06 0.00 -0.02 -0.01 69 1 0.01 0.01 0.05 -0.03 0.02 -0.12 0.01 0.00 0.05 70 1 0.03 0.12 -0.02 0.10 0.11 -0.10 -0.04 -0.03 0.04 71 13 -0.07 0.14 -0.10 0.07 -0.07 0.00 -0.08 0.07 -0.04 72 1 0.00 -0.04 -0.03 -0.07 -0.06 -0.09 0.03 0.02 0.03 73 6 0.01 -0.02 0.04 -0.04 0.02 0.04 0.02 -0.01 -0.02 74 8 0.08 0.00 0.07 0.01 0.07 0.07 0.00 -0.04 -0.03 75 8 -0.03 -0.01 0.04 0.01 -0.03 0.09 0.00 0.02 -0.04 76 6 -0.02 -0.06 -0.06 -0.01 -0.06 -0.09 0.01 0.03 0.04 77 1 -0.04 -0.10 -0.08 -0.07 -0.17 -0.14 0.03 0.09 0.06 78 1 0.05 0.00 -0.10 0.04 0.06 -0.17 -0.02 -0.02 0.08 79 1 -0.04 -0.10 -0.09 -0.03 -0.08 -0.12 0.02 0.05 0.05 43 44 45 A A A Frequencies -- 375.2669 380.8848 398.7433 Red. masses -- 5.3104 5.0289 5.6133 Frc consts -- 0.4406 0.4298 0.5258 IR Inten -- 18.9476 12.5321 43.2530 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.01 -0.01 0.02 0.02 -0.01 0.03 0.02 -0.01 2 7 0.02 0.02 0.06 0.01 -0.02 0.03 -0.03 -0.04 -0.06 3 7 -0.05 0.00 -0.02 -0.06 0.02 -0.05 0.03 0.01 0.02 4 8 0.02 0.11 -0.08 -0.12 -0.12 -0.06 -0.04 -0.16 0.13 5 8 0.06 -0.15 0.23 0.05 -0.13 0.16 -0.03 0.09 0.08 6 6 -0.08 -0.13 -0.04 0.05 0.15 0.03 0.03 0.07 0.03 7 6 -0.08 -0.13 -0.02 0.07 0.18 0.03 0.07 0.10 0.00 8 6 0.04 0.06 0.04 -0.06 -0.04 -0.02 -0.01 -0.03 -0.03 9 1 0.08 0.16 0.07 -0.12 -0.12 -0.02 -0.04 -0.09 -0.06 10 6 0.08 0.10 0.05 -0.09 -0.15 -0.03 -0.06 -0.07 -0.04 11 6 0.04 0.00 0.02 -0.02 -0.05 -0.01 -0.03 0.01 0.00 12 1 0.07 0.02 0.03 -0.04 -0.08 -0.02 -0.05 0.02 0.00 13 6 -0.03 -0.11 -0.02 0.09 0.12 0.03 0.01 0.09 0.02 14 6 0.03 -0.01 0.02 0.01 -0.02 0.00 -0.03 0.01 -0.03 15 1 0.09 0.04 -0.07 -0.03 -0.11 0.18 -0.08 -0.02 0.03 16 1 0.08 0.04 0.00 -0.01 -0.11 -0.06 -0.08 -0.03 0.00 17 6 0.00 -0.03 0.06 -0.01 -0.03 0.03 -0.04 0.02 -0.04 18 6 -0.01 -0.01 0.00 -0.02 0.00 -0.03 -0.01 0.03 0.01 19 1 0.04 0.01 0.19 0.01 -0.07 -0.14 -0.04 0.01 -0.17 20 6 -0.02 -0.03 -0.04 0.02 0.04 -0.02 0.01 0.01 0.04 21 1 -0.17 -0.01 0.01 0.25 0.03 -0.12 0.12 0.00 0.01 22 1 0.08 -0.12 -0.15 -0.04 0.15 0.05 -0.07 0.08 0.12 23 1 -0.08 -0.09 -0.09 0.01 0.19 0.05 0.07 0.05 0.07 24 6 0.03 0.03 0.02 0.07 0.04 0.01 0.06 0.04 -0.07 25 1 0.01 0.08 -0.08 0.14 -0.03 -0.03 0.14 0.00 -0.21 26 1 0.07 0.10 0.07 0.07 0.10 0.02 0.15 0.14 0.02 27 6 0.03 0.03 0.03 0.08 -0.07 -0.02 -0.02 -0.08 -0.03 28 1 0.04 0.03 0.01 0.09 -0.11 -0.17 -0.02 -0.10 -0.07 29 1 0.06 0.05 0.03 0.21 -0.12 0.04 0.02 -0.11 0.00 30 6 -0.02 0.00 -0.01 0.00 -0.05 0.01 -0.01 -0.05 0.02 31 1 -0.03 0.00 -0.05 -0.02 -0.01 -0.03 -0.01 -0.02 0.05 32 1 -0.01 0.01 -0.03 -0.01 -0.07 0.05 -0.03 -0.07 0.06 33 6 -0.04 -0.03 0.02 -0.03 -0.03 0.03 0.01 0.00 -0.01 34 1 -0.06 -0.02 0.01 -0.06 0.01 -0.01 0.01 -0.01 0.00 35 1 -0.07 -0.04 0.04 -0.05 -0.01 0.08 0.05 0.02 -0.01 36 1 0.01 -0.05 0.09 0.00 -0.05 0.04 -0.06 0.05 -0.06 37 1 0.03 0.00 -0.02 0.02 0.01 -0.06 -0.04 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-0.01 -0.01 -0.04 -0.01 0.02 0.00 -0.02 -0.01 76 6 -0.01 -0.03 -0.01 -0.02 -0.05 -0.03 -0.01 -0.01 0.00 77 1 0.00 -0.03 -0.01 -0.01 -0.07 -0.05 -0.01 -0.01 0.00 78 1 0.01 -0.03 -0.02 0.03 -0.02 -0.06 -0.02 -0.02 0.01 79 1 -0.02 -0.05 -0.02 -0.03 -0.10 -0.04 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 423.5849 429.1673 444.5464 Red. masses -- 4.3217 3.5202 3.0809 Frc consts -- 0.4569 0.3820 0.3587 IR Inten -- 31.5723 2.6874 1.8220 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 0.18 -0.03 -0.04 0.10 -0.02 0.03 -0.03 0.01 2 7 -0.02 -0.01 0.05 0.05 0.00 -0.10 0.10 -0.07 -0.03 3 7 0.03 0.04 -0.09 -0.01 -0.07 0.13 0.06 -0.01 -0.03 4 8 0.02 0.04 0.09 -0.01 -0.03 0.06 -0.02 -0.01 -0.03 5 8 -0.04 0.02 -0.06 0.06 -0.02 0.02 -0.03 0.03 0.07 6 6 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.01 0.03 -0.02 7 6 0.01 -0.04 -0.03 0.01 0.01 -0.01 -0.03 0.06 0.00 8 6 0.03 0.00 -0.03 0.00 -0.01 -0.02 -0.07 0.01 -0.01 9 1 0.04 0.01 -0.02 -0.01 -0.02 -0.02 -0.09 -0.03 -0.01 10 6 0.05 0.01 -0.03 0.00 0.00 -0.02 -0.04 0.02 0.01 11 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.02 -0.02 12 1 -0.03 0.03 0.00 -0.02 0.01 0.00 0.02 0.01 -0.01 13 6 -0.02 -0.02 0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 14 6 -0.03 0.02 -0.04 -0.01 0.01 -0.02 0.02 -0.02 0.01 15 1 -0.04 0.06 -0.11 -0.02 0.01 -0.03 0.04 -0.05 0.09 16 1 -0.05 0.05 0.03 -0.02 0.01 0.00 0.06 -0.04 -0.08 17 6 -0.01 -0.01 0.04 0.04 0.00 -0.07 0.08 -0.07 0.05 18 6 0.04 0.08 0.00 -0.01 -0.11 0.04 0.15 0.00 0.07 19 1 -0.04 0.05 -0.06 -0.01 0.01 -0.04 0.04 -0.05 0.03 20 6 0.05 -0.04 0.00 0.01 -0.01 0.01 -0.06 0.03 0.01 21 1 0.01 -0.04 0.03 0.01 -0.01 0.02 -0.05 0.03 0.00 22 1 0.04 -0.05 0.02 -0.01 0.00 0.03 -0.04 0.03 -0.01 23 1 0.09 -0.08 -0.01 0.03 -0.02 0.01 -0.08 0.05 0.01 24 6 0.00 0.01 0.03 -0.02 -0.07 -0.03 0.02 -0.10 -0.04 25 1 0.03 0.02 -0.04 -0.07 -0.06 0.10 -0.04 -0.08 0.07 26 1 0.03 0.07 0.06 -0.06 -0.20 -0.10 -0.04 -0.19 -0.11 27 6 0.00 -0.02 0.01 -0.06 0.07 0.00 -0.05 0.04 0.03 28 1 0.01 -0.03 -0.05 -0.06 0.12 0.18 -0.01 0.16 0.21 29 1 0.06 -0.02 0.02 -0.24 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0.15 -0.01 0.04 0.09 0.00 0.00 0.00 0.02 -0.02 67 6 0.03 -0.02 0.16 0.01 -0.01 0.07 -0.01 0.01 -0.03 68 1 -0.05 0.03 0.15 -0.04 0.02 0.05 -0.01 0.00 -0.06 69 1 0.09 -0.09 0.40 0.04 -0.05 0.20 -0.02 0.01 -0.06 70 1 -0.14 0.07 0.12 -0.08 0.03 0.06 0.01 -0.03 -0.02 71 13 -0.01 -0.02 -0.02 0.03 0.00 0.02 0.01 -0.02 0.03 72 1 0.24 0.10 0.15 0.13 0.06 0.05 -0.01 0.02 -0.04 73 6 0.08 -0.05 -0.04 0.05 -0.02 -0.03 0.00 0.01 -0.01 74 8 0.01 0.09 -0.06 0.01 0.08 -0.04 0.03 0.02 0.00 75 8 -0.11 -0.05 -0.03 -0.06 -0.04 -0.02 0.00 -0.01 0.01 76 6 -0.06 -0.14 -0.04 -0.04 -0.09 -0.03 -0.01 -0.02 -0.01 77 1 -0.01 -0.12 -0.05 -0.01 -0.08 -0.04 -0.01 -0.03 -0.02 78 1 0.00 -0.11 -0.06 0.00 -0.07 -0.04 0.00 0.00 -0.02 79 1 -0.09 -0.22 -0.04 -0.05 -0.13 -0.03 -0.01 -0.02 -0.02 49 50 51 A A A Frequencies -- 449.3379 457.1685 484.5713 Red. masses -- 5.8323 5.8914 6.1656 Frc consts -- 0.6938 0.7255 0.8530 IR Inten -- 26.8599 74.1718 36.0154 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 -0.13 0.08 0.06 -0.16 0.02 0.01 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0.01 39 1 0.01 -0.15 -0.03 -0.01 0.09 0.03 0.02 0.05 0.01 40 1 0.07 -0.04 0.02 -0.05 0.03 0.01 0.00 0.06 0.03 41 6 0.03 0.01 0.01 -0.03 -0.01 0.00 0.01 -0.03 -0.02 42 1 0.05 0.04 -0.01 -0.05 -0.03 0.01 -0.05 -0.02 -0.01 43 1 0.05 0.02 -0.01 -0.04 -0.02 0.01 -0.01 -0.06 -0.04 44 6 -0.02 0.01 0.06 0.00 -0.01 -0.04 0.05 -0.04 -0.06 45 1 -0.06 0.01 0.12 0.03 -0.01 -0.08 0.07 -0.04 -0.09 46 1 0.03 0.04 0.08 -0.05 -0.02 -0.05 0.01 -0.05 -0.07 47 6 0.05 -0.03 -0.03 -0.05 0.03 0.00 -0.01 -0.01 0.02 48 1 0.12 -0.04 -0.17 -0.11 0.06 0.14 -0.06 -0.01 0.11 49 1 0.17 -0.06 0.09 -0.15 0.09 -0.10 -0.09 0.00 -0.06 50 6 -0.04 0.00 -0.07 0.01 0.01 0.02 0.08 -0.02 0.08 51 6 -0.02 0.05 -0.02 0.01 -0.01 0.01 0.05 -0.10 0.07 52 1 -0.06 0.00 -0.01 0.02 0.00 0.01 0.12 -0.02 0.06 53 6 0.08 0.06 0.05 -0.01 -0.02 -0.02 -0.14 -0.12 -0.04 54 6 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.03 0.00 55 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.13 0.00 0.04 56 6 0.05 -0.05 -0.02 -0.01 0.02 0.02 -0.03 0.13 0.00 57 6 -0.08 -0.01 0.00 0.02 0.00 0.01 0.18 0.04 -0.03 58 6 0.11 0.05 -0.02 -0.01 -0.01 0.01 -0.23 -0.07 0.02 59 1 0.16 0.05 -0.05 -0.03 -0.01 0.02 -0.32 -0.07 0.05 60 1 0.13 0.04 -0.06 -0.02 0.00 0.02 -0.20 -0.03 0.06 61 1 0.03 0.03 -0.05 0.02 0.00 0.02 -0.17 -0.04 0.05 62 6 0.03 -0.06 0.04 -0.01 0.01 -0.01 -0.08 0.09 -0.06 63 1 0.00 -0.06 0.06 0.01 0.00 -0.01 -0.03 0.04 -0.05 64 1 0.06 -0.12 0.09 -0.03 0.03 -0.04 -0.12 0.12 -0.10 65 1 -0.02 -0.03 0.05 0.00 0.00 -0.02 -0.09 0.08 -0.09 66 6 0.06 0.09 -0.06 -0.04 -0.01 -0.05 0.02 0.08 0.00 67 6 -0.04 0.02 -0.12 -0.02 0.01 -0.07 -0.02 0.01 -0.06 68 1 -0.11 0.04 -0.29 0.01 -0.01 -0.07 -0.07 0.02 -0.21 69 1 -0.06 -0.01 -0.16 -0.04 0.04 -0.16 -0.04 0.00 -0.12 70 1 -0.02 -0.14 -0.03 0.03 -0.01 -0.06 0.01 -0.13 0.02 71 13 -0.12 -0.06 0.13 -0.14 0.06 -0.04 -0.05 0.05 0.13 72 1 0.06 0.17 -0.12 -0.08 -0.04 -0.11 0.04 0.15 -0.02 73 6 0.05 0.04 -0.08 0.00 0.02 0.02 0.03 0.02 -0.04 74 8 0.13 0.21 -0.02 0.07 0.02 0.05 0.07 0.11 -0.03 75 8 -0.06 -0.07 0.03 0.03 0.03 0.03 -0.03 -0.05 0.01 76 6 -0.06 -0.14 -0.07 0.03 0.04 -0.01 -0.04 -0.08 -0.03 77 1 -0.07 -0.20 -0.11 0.01 0.03 -0.01 -0.04 -0.11 -0.04 78 1 0.01 -0.04 -0.13 0.03 0.06 -0.02 -0.01 -0.04 -0.05 79 1 -0.09 -0.19 -0.10 0.02 0.05 -0.02 -0.05 -0.10 -0.04 52 53 54 A A A Frequencies -- 495.6461 509.5611 518.5242 Red. masses -- 3.3006 3.9216 3.4124 Frc consts -- 0.4777 0.5999 0.5406 IR Inten -- 1.7395 8.0163 20.1150 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.02 2 7 -0.07 0.02 0.03 0.02 0.01 0.05 0.09 -0.07 -0.05 3 7 0.12 -0.02 0.02 0.00 0.06 -0.08 -0.09 0.09 -0.08 4 8 0.04 0.00 -0.06 -0.03 0.01 0.03 -0.03 0.01 0.00 5 8 -0.05 0.00 0.03 -0.01 0.01 -0.02 0.03 0.01 -0.03 6 6 0.05 -0.05 0.02 -0.05 0.05 -0.05 -0.02 0.01 0.02 7 6 0.01 -0.10 0.04 0.01 0.14 -0.06 -0.12 -0.11 -0.01 8 6 0.04 0.03 -0.02 -0.04 -0.06 0.05 -0.03 0.11 -0.05 9 1 0.15 0.10 -0.07 -0.19 -0.16 0.12 0.07 0.25 -0.03 10 6 -0.04 0.02 -0.05 0.05 -0.03 0.09 -0.03 0.01 -0.06 11 6 -0.04 0.00 -0.06 0.06 0.00 0.10 -0.02 -0.04 -0.08 12 1 -0.09 -0.03 -0.07 0.16 0.06 0.12 -0.14 -0.14 -0.11 13 6 0.05 0.07 0.04 -0.08 -0.10 -0.06 0.13 0.12 0.05 14 6 -0.03 0.01 0.07 0.05 -0.01 -0.10 -0.02 0.00 0.04 15 1 -0.03 0.06 -0.04 0.03 -0.09 0.07 0.06 0.07 -0.08 16 1 -0.07 0.04 0.16 0.09 -0.06 -0.22 0.03 0.06 0.03 17 6 -0.01 0.01 -0.04 0.01 -0.01 0.04 0.06 -0.07 -0.01 18 6 0.03 0.02 -0.02 0.00 0.04 -0.07 0.02 0.01 -0.05 19 1 -0.06 0.05 0.09 0.08 -0.08 -0.15 -0.01 0.04 0.21 20 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.01 0.01 -0.01 21 1 0.00 0.00 0.05 0.00 0.01 -0.08 0.01 0.00 0.01 22 1 -0.07 0.03 0.08 0.10 -0.04 -0.12 -0.05 0.04 0.03 23 1 0.06 -0.03 0.02 -0.10 0.05 -0.03 0.03 0.00 0.00 24 6 0.01 0.08 0.07 -0.04 -0.02 -0.05 0.09 -0.08 0.03 25 1 0.08 0.02 0.00 -0.11 0.07 -0.07 0.09 -0.18 0.24 26 1 0.03 0.15 0.11 -0.04 0.00 -0.04 -0.03 -0.22 -0.09 27 6 0.00 -0.07 -0.02 0.01 0.04 0.04 0.00 0.01 0.00 28 1 -0.01 -0.13 -0.16 0.02 0.06 0.07 0.03 0.09 0.11 29 1 0.15 -0.09 0.04 -0.02 0.07 0.02 -0.13 0.01 -0.04 30 6 -0.02 -0.05 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 31 1 -0.02 -0.02 0.02 -0.02 -0.01 -0.04 -0.01 0.01 0.00 32 1 -0.04 -0.07 0.04 0.01 0.03 -0.03 -0.01 0.00 0.01 33 6 -0.01 0.01 -0.03 -0.03 -0.02 0.02 0.00 0.00 0.01 34 1 -0.03 0.07 -0.08 -0.04 0.01 0.00 0.00 0.09 -0.04 35 1 -0.02 0.05 0.05 -0.07 -0.03 0.05 -0.08 -0.01 0.09 36 1 -0.03 -0.01 -0.02 0.01 -0.04 0.07 0.05 -0.07 -0.02 37 1 -0.04 0.01 0.03 0.06 0.05 -0.11 0.13 0.05 -0.13 38 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.00 0.02 39 1 -0.01 0.02 0.03 -0.02 -0.10 0.01 -0.03 -0.04 0.03 40 1 -0.02 0.04 0.04 0.05 0.04 0.08 0.00 0.04 0.08 41 6 -0.03 -0.07 -0.03 0.00 -0.04 0.00 -0.02 0.02 0.05 42 1 -0.08 -0.09 -0.02 0.00 -0.05 0.00 0.01 0.02 0.04 43 1 -0.05 -0.09 -0.04 -0.01 -0.04 0.01 -0.01 0.04 0.07 44 6 0.04 -0.06 -0.10 0.02 -0.03 -0.02 -0.03 0.02 0.07 45 1 0.12 -0.04 -0.25 -0.01 -0.04 0.03 -0.12 -0.01 0.23 46 1 -0.12 -0.08 -0.14 0.09 -0.08 -0.04 0.16 -0.02 0.07 47 6 -0.06 0.08 0.11 -0.02 -0.01 0.08 0.03 -0.04 0.00 48 1 -0.13 0.15 0.32 -0.04 -0.07 0.05 0.06 -0.16 -0.19 49 1 -0.25 0.09 -0.07 -0.05 -0.12 0.09 0.14 -0.15 0.14 50 6 -0.03 0.07 0.10 -0.01 0.06 0.19 0.01 0.02 0.11 51 6 -0.01 -0.01 -0.06 -0.01 0.01 -0.09 0.00 0.00 -0.04 52 1 -0.02 -0.06 -0.13 0.04 -0.03 -0.24 0.05 0.00 -0.13 53 6 0.04 0.01 -0.02 -0.02 0.04 -0.05 -0.04 0.02 -0.03 54 6 0.01 0.04 0.07 -0.03 0.08 0.06 -0.02 0.05 0.02 55 1 -0.03 0.13 0.22 -0.10 0.20 0.25 -0.05 0.09 0.09 56 6 0.02 -0.08 -0.12 0.03 -0.13 -0.16 0.02 -0.06 -0.07 57 6 -0.03 -0.02 -0.03 0.00 -0.05 0.00 0.03 -0.02 0.01 58 6 0.06 0.02 -0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 59 1 0.04 0.02 0.00 0.01 -0.02 0.03 -0.04 -0.03 0.02 60 1 0.05 0.02 0.00 -0.06 -0.04 0.03 -0.09 -0.04 0.03 61 1 0.07 0.03 0.00 0.07 -0.01 0.02 -0.01 -0.02 0.02 62 6 0.01 -0.01 0.01 0.06 -0.02 0.02 0.04 -0.01 0.01 63 1 -0.10 0.09 0.01 -0.10 0.16 0.00 -0.03 0.08 -0.01 64 1 0.10 -0.07 0.12 0.18 -0.06 0.15 0.09 -0.01 0.06 65 1 -0.01 0.02 0.06 0.10 0.01 0.12 0.07 0.00 0.06 66 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 68 1 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.04 69 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.03 70 1 0.01 -0.02 0.01 -0.02 0.02 -0.01 0.01 -0.03 0.01 71 13 -0.02 0.00 -0.01 0.02 0.00 0.02 0.01 0.00 0.03 72 1 0.00 0.02 0.01 0.00 -0.02 -0.01 0.01 0.03 0.00 73 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 75 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 76 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 77 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 78 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 79 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 55 56 57 A A A Frequencies -- 524.5643 528.3921 538.3390 Red. masses -- 3.6647 3.3814 5.2376 Frc consts -- 0.5941 0.5562 0.8943 IR Inten -- 10.3678 3.3640 18.2893 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.03 -0.09 0.02 0.02 0.00 0.23 0.18 0.15 2 7 -0.03 0.02 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 3 7 0.02 -0.01 0.04 0.05 -0.04 0.00 0.00 0.00 0.02 4 8 -0.04 0.00 0.03 -0.01 -0.01 0.04 -0.02 0.01 0.05 5 8 0.01 -0.01 0.06 -0.04 0.02 -0.04 0.00 -0.06 -0.02 6 6 -0.05 0.04 -0.04 -0.02 0.04 -0.04 -0.04 0.03 0.00 7 6 -0.11 -0.07 -0.10 -0.08 -0.07 -0.09 -0.03 -0.01 -0.06 8 6 0.01 0.05 0.06 0.02 0.03 0.07 0.01 0.01 0.02 9 1 0.00 0.19 0.18 0.02 0.15 0.16 -0.02 0.04 0.08 10 6 0.03 -0.05 0.08 0.01 -0.04 0.08 0.02 -0.01 0.04 11 6 0.00 -0.08 0.07 -0.01 -0.07 0.06 -0.01 -0.02 0.06 12 1 -0.02 -0.22 0.05 -0.01 -0.21 0.04 -0.03 -0.07 0.05 13 6 0.07 0.15 0.00 0.06 0.14 -0.01 0.00 0.04 0.02 14 6 0.05 -0.01 -0.10 0.04 0.00 -0.10 0.02 0.00 -0.08 15 1 0.14 0.03 -0.14 0.12 0.03 -0.15 0.05 0.01 -0.09 16 1 0.14 0.03 -0.20 0.12 0.03 -0.18 0.05 0.01 -0.12 17 6 -0.03 0.02 0.00 -0.02 0.02 0.01 -0.01 0.00 0.01 18 6 -0.03 -0.01 0.00 0.02 0.02 0.03 -0.02 -0.01 0.00 19 1 0.07 0.00 0.10 0.07 0.01 0.07 0.03 0.01 -0.02 20 6 0.02 0.00 -0.02 -0.02 0.01 0.00 0.01 -0.01 0.00 21 1 0.04 0.00 -0.08 0.01 0.02 -0.05 0.01 0.00 -0.02 22 1 0.07 -0.01 -0.09 0.03 0.00 -0.06 0.03 -0.02 -0.03 23 1 -0.09 0.07 -0.02 -0.10 0.07 0.00 -0.02 0.01 0.00 24 6 -0.03 0.02 0.00 -0.03 0.03 -0.02 -0.01 0.00 0.00 25 1 -0.02 -0.06 0.18 -0.02 -0.05 0.14 -0.02 -0.01 0.05 26 1 -0.16 -0.04 -0.10 -0.14 -0.02 -0.10 -0.04 -0.03 -0.03 27 6 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 28 1 0.00 -0.04 -0.06 0.00 -0.04 -0.05 0.01 0.00 -0.01 29 1 0.06 -0.03 0.02 0.04 -0.03 0.01 0.02 0.00 0.01 30 6 0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 31 1 0.01 -0.02 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.01 32 1 0.02 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 33 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 34 1 0.00 -0.04 0.03 -0.01 -0.02 0.01 0.00 -0.03 0.02 35 1 0.04 0.00 -0.02 0.01 0.01 0.00 0.01 -0.01 -0.01 36 1 -0.01 0.01 -0.01 -0.05 0.02 0.02 0.00 0.00 0.00 37 1 -0.07 -0.04 0.03 -0.01 0.03 0.05 -0.03 -0.03 0.00 38 6 0.00 -0.03 -0.02 0.02 0.04 0.01 -0.01 -0.02 -0.01 39 1 0.00 -0.06 -0.02 0.02 0.09 0.01 0.00 -0.04 -0.01 40 1 0.02 -0.03 -0.02 -0.03 0.02 -0.02 0.01 -0.02 -0.01 41 6 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 42 1 0.02 -0.01 -0.02 -0.04 -0.01 -0.01 0.02 0.00 -0.01 43 1 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.01 0.01 44 6 0.00 -0.01 0.00 0.04 -0.02 -0.05 -0.01 0.01 0.01 45 1 0.02 -0.01 -0.05 0.07 0.01 -0.11 0.00 0.01 -0.01 46 1 -0.04 0.00 0.00 -0.04 -0.01 -0.05 -0.02 0.01 0.01 47 6 0.04 0.03 0.00 -0.06 0.00 0.01 0.03 0.02 0.00 48 1 0.12 0.07 -0.09 -0.17 0.03 0.25 0.08 0.03 -0.09 49 1 0.09 -0.04 0.08 -0.21 0.15 -0.18 0.08 -0.05 0.07 50 6 -0.02 0.07 0.01 0.01 -0.09 -0.07 -0.02 0.06 0.02 51 6 0.02 -0.09 0.02 -0.03 0.10 -0.01 0.02 -0.04 0.01 52 1 -0.05 -0.18 -0.02 0.02 0.21 0.09 -0.04 -0.10 0.01 53 6 0.05 -0.07 0.08 -0.04 0.08 -0.07 0.06 -0.05 0.01 54 6 0.05 -0.05 0.04 -0.05 0.03 -0.05 0.02 -0.04 0.04 55 1 0.16 -0.06 0.07 -0.17 0.02 -0.13 0.05 -0.03 0.09 56 6 -0.01 0.07 -0.09 0.01 -0.05 0.14 -0.03 0.03 -0.04 57 6 -0.02 0.08 -0.01 -0.01 -0.09 0.01 -0.03 0.02 -0.03 58 6 0.04 0.02 -0.01 -0.02 -0.02 0.01 0.07 0.02 -0.01 59 1 -0.01 0.05 -0.04 0.04 -0.05 0.03 0.02 0.04 -0.01 60 1 0.16 0.10 -0.05 -0.13 -0.09 0.04 0.13 0.07 -0.01 61 1 -0.07 0.04 -0.04 0.07 -0.04 0.03 0.05 0.05 -0.01 62 6 -0.12 0.06 -0.04 0.13 -0.07 0.05 -0.08 0.04 -0.03 63 1 -0.15 0.03 0.00 0.20 -0.08 0.01 -0.10 0.04 -0.02 64 1 -0.08 -0.04 0.04 0.05 0.05 -0.07 -0.06 0.01 0.00 65 1 -0.25 0.11 -0.05 0.25 -0.13 0.03 -0.13 0.06 -0.03 66 6 0.00 -0.10 -0.05 0.00 0.01 0.01 -0.02 0.22 0.13 67 6 0.01 -0.01 0.04 0.00 0.00 0.00 -0.02 0.03 -0.06 68 1 0.04 -0.01 0.17 0.00 0.00 -0.01 -0.08 0.02 -0.32 69 1 0.06 -0.02 0.16 -0.01 0.00 -0.02 -0.12 0.03 -0.35 70 1 -0.06 0.15 -0.05 0.01 -0.02 0.01 0.17 -0.32 0.12 71 13 0.02 -0.04 0.00 0.04 0.02 0.03 0.02 -0.01 -0.07 72 1 0.00 -0.13 -0.03 -0.01 0.01 0.00 -0.04 0.22 0.07 73 6 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.04 0.00 -0.02 74 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.07 -0.18 -0.05 75 8 0.02 0.04 0.00 0.00 -0.01 -0.01 -0.02 -0.08 -0.01 76 6 0.04 0.06 0.00 0.00 -0.01 0.00 -0.08 -0.11 0.01 77 1 0.04 0.07 0.01 -0.01 -0.01 0.00 -0.08 -0.11 0.01 78 1 0.03 0.04 0.01 -0.01 -0.01 0.00 -0.07 -0.10 0.01 79 1 0.04 0.06 0.01 0.00 0.00 0.00 -0.07 -0.09 0.01 58 59 60 A A A Frequencies -- 569.3086 573.3313 590.4423 Red. masses -- 4.9017 4.6033 3.2059 Frc consts -- 0.9360 0.8915 0.6585 IR Inten -- 46.2957 78.0883 1.0695 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.06 -0.02 0.03 0.03 0.00 -0.01 -0.01 0.01 2 7 -0.04 0.03 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 3 7 0.04 -0.02 0.02 -0.02 -0.06 0.01 0.00 -0.02 -0.01 4 8 -0.10 0.06 -0.03 0.01 -0.01 0.00 -0.03 -0.07 0.03 5 8 0.00 0.03 0.02 0.07 0.05 0.09 0.00 0.00 -0.01 6 6 -0.14 0.00 0.01 0.03 0.01 0.01 0.08 0.15 0.02 7 6 -0.15 0.10 0.08 0.03 -0.04 -0.02 -0.05 -0.03 0.03 8 6 -0.13 0.13 -0.06 0.04 -0.03 0.01 -0.09 -0.10 -0.03 9 1 -0.15 0.22 0.04 0.04 -0.06 -0.01 -0.26 -0.40 -0.10 10 6 0.07 -0.12 -0.10 0.00 0.03 0.02 0.16 0.23 0.03 11 6 0.09 0.03 -0.04 -0.03 -0.01 0.02 -0.05 -0.14 -0.07 12 1 0.07 0.19 -0.03 -0.05 -0.06 0.02 -0.23 -0.47 -0.15 13 6 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.02 0.02 -0.04 14 6 -0.05 -0.01 0.19 0.01 0.00 -0.04 -0.02 0.00 0.10 15 1 -0.01 -0.08 0.34 0.00 0.03 -0.09 0.03 0.04 0.02 16 1 0.02 -0.06 0.03 -0.01 0.02 0.01 0.03 0.06 0.09 17 6 -0.04 0.04 0.01 -0.02 0.03 0.02 -0.03 0.03 0.03 18 6 -0.03 0.01 0.01 0.02 -0.01 0.08 -0.02 0.01 0.01 19 1 -0.01 -0.08 0.24 0.00 0.03 -0.04 -0.01 0.02 0.22 20 6 0.23 -0.12 -0.13 -0.02 0.01 0.02 0.06 0.00 -0.03 21 1 0.32 -0.12 -0.18 -0.05 0.01 0.04 -0.23 0.02 0.06 22 1 0.23 -0.06 -0.15 -0.02 0.00 0.03 0.16 -0.18 -0.12 23 1 0.18 -0.05 -0.12 0.00 -0.01 0.02 0.07 -0.14 -0.09 24 6 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.07 25 1 -0.03 0.02 0.02 -0.01 0.00 -0.01 -0.03 0.03 -0.07 26 1 -0.05 0.02 0.00 -0.02 0.00 0.00 -0.03 0.05 -0.06 27 6 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 28 1 -0.01 -0.04 -0.05 -0.01 -0.02 -0.04 0.01 0.01 0.00 29 1 0.05 -0.01 0.02 0.01 -0.02 0.00 0.00 0.01 0.00 30 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 31 1 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.02 -0.03 32 1 0.02 0.00 0.00 0.02 0.01 0.00 0.03 0.02 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 34 1 0.00 -0.06 0.04 0.01 -0.06 0.04 0.00 -0.08 0.07 35 1 0.05 0.01 -0.05 0.04 -0.01 -0.06 0.03 -0.03 -0.04 36 1 -0.04 0.04 0.01 -0.04 0.05 0.01 -0.04 0.03 0.03 37 1 -0.08 0.00 0.04 0.00 0.01 0.10 -0.03 0.01 0.02 38 6 0.01 0.01 -0.01 0.03 0.04 0.00 0.01 0.01 -0.01 39 1 0.01 -0.02 -0.01 0.06 0.19 -0.02 0.02 0.01 -0.02 40 1 0.02 0.00 -0.01 -0.08 -0.03 -0.11 0.01 0.00 -0.02 41 6 0.01 -0.01 -0.02 0.02 0.02 -0.02 0.02 -0.01 -0.02 42 1 0.00 0.00 -0.02 -0.01 0.03 -0.01 0.00 0.00 -0.02 43 1 0.00 -0.02 -0.03 0.02 0.00 -0.05 0.02 -0.02 -0.03 44 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 45 1 0.06 0.01 -0.09 0.01 0.01 -0.01 0.02 0.00 -0.02 46 1 -0.04 0.00 -0.03 -0.01 0.04 0.01 0.00 0.00 -0.01 47 6 0.00 0.01 0.01 -0.03 -0.05 -0.05 -0.01 -0.01 0.00 48 1 -0.02 0.04 0.08 0.00 -0.03 -0.09 -0.02 -0.01 0.02 49 1 -0.05 0.05 -0.04 0.00 -0.08 -0.01 -0.03 -0.01 -0.02 50 6 -0.01 -0.02 -0.03 -0.05 0.00 0.03 0.00 0.00 0.01 51 6 -0.02 0.00 -0.01 -0.07 -0.03 -0.10 0.01 0.00 0.00 52 1 -0.01 0.01 -0.02 -0.01 -0.12 -0.35 0.01 0.00 -0.01 53 6 -0.03 0.02 0.03 -0.11 0.08 0.16 0.01 0.00 -0.01 54 6 0.02 0.02 -0.03 0.10 0.10 -0.12 -0.01 0.00 0.01 55 1 0.03 -0.01 -0.07 0.19 0.01 -0.25 -0.01 0.00 0.01 56 6 0.03 0.01 0.00 0.16 0.02 -0.09 -0.01 0.00 -0.01 57 6 0.01 0.01 0.01 0.06 0.11 0.11 0.00 0.00 0.00 58 6 -0.04 -0.01 0.00 -0.18 -0.02 0.01 0.02 0.00 0.00 59 1 0.00 0.00 -0.02 -0.04 0.00 -0.08 0.02 0.00 0.00 60 1 -0.04 -0.02 -0.02 -0.14 -0.04 -0.07 0.01 0.00 0.00 61 1 -0.08 -0.02 -0.01 -0.36 -0.09 -0.05 0.03 0.00 0.00 62 6 0.03 -0.02 0.02 0.10 -0.07 0.05 -0.01 0.01 -0.01 63 1 0.03 -0.04 0.03 0.02 -0.06 0.11 -0.02 0.02 -0.01 64 1 0.03 -0.04 0.02 0.19 -0.23 0.20 -0.01 0.02 -0.01 65 1 0.01 -0.01 0.01 -0.06 0.01 0.08 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.02 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 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 -0.01 70 1 0.01 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 71 13 0.09 -0.07 0.04 -0.06 -0.09 -0.09 0.00 0.01 0.00 72 1 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 73 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 74 8 -0.03 -0.05 -0.01 -0.02 -0.04 0.00 0.00 0.01 0.00 75 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 76 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 78 1 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 79 1 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 599.2430 603.9059 622.0462 Red. masses -- 3.3833 3.6674 6.1141 Frc consts -- 0.7158 0.7880 1.3939 IR Inten -- 1.0941 26.3323 123.8835 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.03 0.03 -0.05 -0.05 0.04 0.22 0.17 -0.22 2 7 0.01 0.00 -0.01 0.00 0.00 -0.05 -0.03 -0.01 -0.01 3 7 0.00 -0.01 -0.01 -0.07 -0.09 -0.03 -0.08 -0.04 -0.02 4 8 0.01 0.00 0.01 0.04 -0.01 0.08 0.00 0.01 -0.04 5 8 -0.01 0.04 -0.12 0.02 -0.08 -0.02 -0.01 0.07 -0.02 6 6 0.00 -0.01 -0.01 0.00 -0.04 -0.01 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.01 -0.04 0.04 0.02 -0.02 0.00 8 6 0.01 0.01 0.00 0.05 0.03 0.03 0.03 -0.02 0.00 9 1 0.03 0.04 0.01 0.14 0.15 0.02 0.03 -0.02 -0.01 10 6 -0.01 -0.02 0.00 -0.05 -0.09 -0.02 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.03 0.04 -0.02 -0.02 0.00 0.01 12 1 0.03 0.03 0.00 0.11 0.09 0.00 -0.03 0.00 0.01 13 6 0.00 0.01 -0.01 0.01 0.06 -0.06 -0.01 0.01 0.01 14 6 0.00 0.00 0.01 -0.02 -0.01 0.09 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.02 0.00 0.07 -0.01 0.01 -0.02 16 1 0.00 0.00 0.01 -0.04 -0.01 0.11 -0.02 0.01 0.04 17 6 -0.01 0.01 0.01 -0.08 0.06 0.08 0.02 0.01 0.01 18 6 0.00 0.01 0.01 0.00 0.00 0.13 0.07 -0.02 0.09 19 1 0.00 0.00 0.01 -0.03 0.00 0.08 -0.01 0.01 -0.01 20 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 21 1 0.03 0.00 -0.01 0.13 -0.02 -0.04 0.00 0.00 0.01 22 1 -0.01 0.02 0.01 -0.02 0.05 0.02 -0.01 0.00 0.01 23 1 0.00 0.01 0.00 0.01 0.04 0.01 0.02 -0.01 0.00 24 6 0.00 -0.01 -0.02 -0.04 0.00 -0.13 -0.01 0.03 0.01 25 1 -0.01 -0.01 0.01 -0.06 -0.01 -0.03 0.02 0.02 -0.05 26 1 -0.02 -0.02 -0.03 -0.10 -0.04 -0.18 0.03 0.06 0.04 27 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.03 -0.05 28 1 0.00 0.01 0.01 -0.01 0.02 0.02 -0.03 -0.03 -0.06 29 1 -0.01 0.00 0.00 -0.06 0.00 -0.03 -0.01 -0.04 -0.03 30 6 0.00 0.00 0.00 0.03 0.04 0.01 0.01 0.02 -0.01 31 1 0.00 0.00 -0.01 0.00 -0.03 -0.07 0.02 0.03 0.02 32 1 0.01 0.00 0.00 0.11 0.07 0.00 0.00 0.01 0.01 33 6 0.00 0.00 0.01 -0.02 -0.02 0.08 0.03 0.03 -0.02 34 1 0.00 -0.02 0.02 0.02 -0.24 0.23 0.03 0.01 -0.01 35 1 0.00 -0.01 -0.01 0.09 -0.07 -0.16 0.03 0.02 -0.04 36 1 -0.02 0.01 0.01 -0.13 0.11 0.05 -0.02 0.04 -0.01 37 1 0.00 0.02 0.01 0.00 0.07 0.15 0.10 0.06 0.09 38 6 0.01 0.02 0.01 0.08 0.06 0.00 0.06 0.06 0.01 39 1 0.01 0.03 0.00 0.15 0.32 -0.08 0.12 0.34 -0.05 40 1 -0.01 0.01 0.00 -0.12 -0.05 -0.19 -0.17 -0.03 -0.15 41 6 0.00 0.00 0.00 0.08 -0.01 -0.06 0.03 -0.02 -0.03 42 1 -0.01 0.01 0.00 -0.03 0.03 -0.05 -0.04 0.00 -0.02 43 1 0.00 0.00 -0.01 0.09 -0.04 -0.14 0.05 -0.04 -0.08 44 6 0.01 0.00 -0.01 0.00 -0.03 -0.02 -0.02 -0.02 0.01 45 1 0.01 0.01 -0.01 -0.02 0.00 0.04 -0.08 -0.02 0.12 46 1 0.00 0.00 -0.01 0.03 0.02 0.02 0.05 0.03 0.05 47 6 -0.02 -0.04 0.01 -0.07 -0.09 -0.08 -0.04 -0.08 -0.02 48 1 -0.14 -0.08 0.17 -0.03 -0.11 -0.16 -0.09 -0.16 -0.02 49 1 -0.11 0.07 -0.11 -0.02 -0.20 0.00 -0.03 -0.08 -0.01 50 6 0.09 -0.04 0.04 -0.06 0.03 0.08 0.05 -0.04 0.07 51 6 0.12 -0.07 -0.11 -0.05 0.02 0.01 0.06 0.00 0.02 52 1 0.17 -0.19 -0.40 -0.06 0.00 0.00 0.11 0.03 0.00 53 6 0.01 0.13 0.20 0.04 -0.02 -0.07 0.01 0.00 -0.04 54 6 -0.09 -0.11 -0.08 0.01 0.04 0.04 -0.05 0.00 0.02 55 1 -0.13 -0.24 -0.35 -0.02 0.09 0.13 -0.07 0.03 0.07 56 6 -0.11 -0.05 -0.01 0.00 -0.02 -0.04 -0.05 -0.02 -0.03 57 6 0.00 0.01 0.15 -0.02 0.00 0.00 0.03 -0.03 0.02 58 6 0.08 0.01 0.02 0.08 0.03 -0.02 0.05 0.01 0.00 59 1 0.36 0.01 -0.07 -0.01 0.02 0.02 0.05 -0.01 0.03 60 1 0.01 -0.09 -0.04 0.08 0.05 0.02 0.01 -0.02 0.03 61 1 -0.05 -0.12 -0.04 0.14 0.07 0.01 0.12 0.01 0.02 62 6 -0.08 0.07 -0.04 -0.01 0.01 -0.01 -0.05 0.05 -0.03 63 1 -0.13 0.22 -0.10 -0.05 0.04 -0.01 -0.07 0.11 -0.06 64 1 -0.05 0.14 -0.04 0.02 -0.01 0.03 -0.04 0.09 -0.04 65 1 0.07 0.05 0.06 -0.02 0.02 0.00 0.02 0.03 0.00 66 6 -0.01 0.02 0.02 -0.02 0.01 0.02 0.09 -0.07 -0.12 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 68 1 0.00 -0.01 -0.03 0.01 -0.01 -0.02 -0.01 0.07 0.15 69 1 -0.01 0.00 -0.03 -0.01 0.01 -0.04 0.05 -0.02 0.17 70 1 0.02 -0.04 0.02 0.02 -0.04 0.03 -0.13 0.28 -0.18 71 13 0.01 0.01 -0.01 0.00 0.07 -0.02 -0.15 -0.02 0.18 72 1 0.01 0.04 0.03 0.00 0.04 0.03 0.00 -0.21 -0.22 73 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.05 74 8 0.01 0.02 0.00 0.03 0.03 0.00 -0.09 -0.13 0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 76 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 77 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 78 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 79 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 65 66 A A A Frequencies -- 632.2339 642.9328 662.3374 Red. masses -- 4.3600 5.6199 4.2118 Frc consts -- 1.0268 1.3687 1.0886 IR Inten -- 97.0474 99.3242 14.6913 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.02 -0.03 -0.06 -0.03 0.06 0.00 0.00 0.00 2 7 0.07 0.00 -0.02 0.00 -0.01 -0.02 -0.02 -0.02 -0.05 3 7 0.09 0.06 -0.01 -0.04 -0.03 -0.03 -0.06 0.10 0.04 4 8 0.07 -0.03 0.15 -0.04 0.03 -0.09 -0.03 0.02 -0.08 5 8 -0.02 0.11 0.05 -0.06 0.28 0.11 -0.01 0.00 -0.03 6 6 0.03 -0.01 -0.03 -0.02 0.00 0.04 0.00 0.00 0.03 7 6 0.01 -0.05 0.04 0.01 0.00 -0.02 0.02 -0.02 -0.01 8 6 0.05 0.01 0.03 0.01 0.00 -0.02 0.03 -0.01 -0.02 9 1 0.13 0.09 0.01 -0.01 -0.02 -0.02 0.03 -0.02 -0.02 10 6 -0.05 -0.05 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 11 6 0.05 0.03 -0.06 -0.04 0.00 0.05 -0.05 0.01 0.05 12 1 0.14 0.02 -0.05 -0.10 0.03 0.05 -0.10 0.02 0.04 13 6 0.02 0.04 -0.11 -0.02 -0.01 0.08 -0.02 0.02 0.06 14 6 -0.02 -0.01 0.09 0.01 0.01 -0.06 0.00 0.00 -0.02 15 1 -0.02 0.00 0.06 0.00 0.01 -0.07 -0.01 0.02 -0.05 16 1 -0.03 0.00 0.12 0.00 0.01 -0.03 -0.02 0.01 0.02 17 6 -0.04 0.01 0.08 -0.04 0.03 0.02 -0.06 0.00 0.04 18 6 -0.08 0.05 -0.11 -0.01 0.02 0.05 0.00 0.02 0.04 19 1 -0.03 0.00 0.10 0.00 0.02 -0.07 -0.01 0.02 -0.04 20 6 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 21 1 0.06 0.00 -0.03 -0.01 0.00 0.03 0.01 -0.01 0.03 22 1 -0.04 0.05 0.02 -0.01 -0.01 0.03 -0.02 0.00 0.03 23 1 -0.04 0.05 0.02 0.04 -0.03 0.00 0.05 -0.03 0.00 24 6 -0.03 -0.02 -0.16 0.02 -0.03 0.05 0.01 -0.02 -0.01 25 1 -0.10 -0.01 0.00 0.05 -0.04 0.00 0.05 -0.04 -0.06 26 1 -0.15 -0.10 -0.27 0.08 -0.06 0.08 0.09 -0.02 0.04 27 6 0.05 0.05 0.03 0.00 0.00 -0.02 -0.01 0.02 -0.05 28 1 0.06 0.08 0.11 0.00 0.01 -0.02 -0.02 0.01 -0.07 29 1 -0.06 0.04 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.04 30 6 0.01 0.02 0.00 0.01 0.02 0.00 0.04 0.07 0.01 31 1 -0.03 -0.04 -0.11 0.00 -0.03 -0.04 0.01 -0.09 -0.10 32 1 0.08 0.05 -0.03 0.07 0.03 0.00 0.20 0.11 0.00 33 6 -0.06 -0.06 0.09 -0.01 0.00 0.04 -0.02 -0.02 0.11 34 1 -0.05 -0.16 0.16 0.01 -0.10 0.11 0.06 -0.19 0.26 35 1 -0.03 -0.10 -0.03 0.04 -0.02 -0.07 0.05 -0.10 -0.14 36 1 -0.02 0.00 0.08 -0.06 0.05 0.00 -0.04 0.06 -0.04 37 1 -0.08 -0.05 -0.14 0.00 0.07 0.05 0.00 0.06 0.04 38 6 -0.05 -0.06 -0.03 0.04 0.05 0.01 0.09 -0.03 -0.07 39 1 -0.11 -0.40 0.02 0.07 0.16 -0.02 0.14 0.11 -0.13 40 1 0.20 0.06 0.16 -0.06 0.01 -0.06 -0.09 -0.05 -0.12 41 6 -0.01 -0.01 0.01 0.03 0.00 -0.02 0.06 -0.17 -0.10 42 1 0.07 -0.04 -0.01 -0.04 0.01 -0.01 0.02 -0.13 -0.10 43 1 -0.04 -0.01 0.07 0.03 -0.02 -0.07 0.11 -0.13 -0.14 44 6 0.05 0.00 -0.03 0.01 -0.02 -0.02 -0.12 -0.08 0.02 45 1 0.09 -0.02 -0.10 -0.01 0.01 0.01 -0.15 -0.10 0.07 46 1 0.00 -0.05 -0.06 0.03 0.00 -0.01 -0.06 -0.08 0.04 47 6 0.06 0.06 0.06 -0.01 -0.12 0.04 0.08 0.23 -0.03 48 1 0.01 0.08 0.18 -0.15 -0.23 0.15 0.10 0.23 -0.06 49 1 -0.03 0.14 -0.05 -0.09 -0.02 -0.07 0.11 0.25 0.00 50 6 0.07 -0.01 -0.04 0.12 -0.14 0.01 0.07 0.14 -0.03 51 6 0.06 -0.01 0.02 0.13 0.01 0.11 0.09 0.00 0.00 52 1 0.08 0.05 0.09 0.22 0.22 0.28 0.07 -0.03 -0.03 53 6 -0.02 -0.02 0.00 -0.01 -0.05 -0.13 -0.02 -0.02 0.01 54 6 -0.01 -0.01 0.01 -0.04 0.07 0.06 -0.06 -0.08 0.04 55 1 0.02 0.00 0.03 -0.03 0.17 0.27 -0.08 -0.09 0.03 56 6 0.00 0.01 0.01 -0.03 0.00 -0.06 -0.03 -0.06 0.02 57 6 0.02 -0.01 -0.01 0.07 -0.04 0.01 -0.02 0.02 0.01 58 6 -0.07 -0.03 0.01 0.00 -0.02 -0.01 -0.10 -0.04 0.01 59 1 -0.06 -0.03 0.01 -0.07 -0.05 0.07 -0.08 -0.05 0.02 60 1 -0.08 -0.04 0.01 -0.06 -0.03 0.05 -0.13 -0.07 0.03 61 1 -0.05 -0.03 0.01 0.16 0.03 0.04 -0.08 -0.05 0.02 62 6 -0.01 0.00 0.00 -0.09 0.08 -0.06 0.07 -0.06 0.04 63 1 0.01 -0.02 0.00 -0.10 0.12 -0.08 0.05 -0.02 0.02 64 1 -0.02 0.01 -0.02 -0.08 0.10 -0.07 0.08 -0.04 0.04 65 1 -0.01 0.00 -0.02 -0.03 0.06 -0.05 0.12 -0.08 0.07 66 6 0.04 0.00 -0.03 -0.04 0.02 0.04 -0.01 0.00 0.01 67 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 68 1 -0.02 0.03 0.00 0.01 -0.03 -0.02 0.01 -0.01 0.01 69 1 0.00 0.00 0.02 -0.01 0.01 -0.05 0.00 0.00 0.00 70 1 -0.03 0.05 -0.04 0.05 -0.09 0.06 0.01 -0.01 0.01 71 13 -0.13 -0.04 -0.05 0.05 -0.13 -0.13 0.02 0.00 0.01 72 1 0.02 -0.01 -0.05 -0.01 0.05 0.07 -0.02 -0.02 0.01 73 6 0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 74 8 -0.03 -0.04 0.00 0.02 0.02 0.00 0.01 0.01 0.00 75 8 -0.01 0.01 0.02 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 -0.01 0.00 0.00 0.00 0.00 78 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 79 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 67 68 69 A A A Frequencies -- 665.1591 685.4457 693.1183 Red. masses -- 3.4265 5.4334 5.0006 Frc consts -- 0.8932 1.5041 1.4154 IR Inten -- 32.4490 69.6965 13.6457 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.01 0.02 -0.12 -0.13 0.03 0.02 0.02 -0.01 2 7 -0.05 0.03 0.07 -0.01 0.00 0.01 -0.09 -0.05 0.08 3 7 -0.09 0.04 0.03 -0.01 0.00 0.01 -0.03 0.02 0.03 4 8 0.05 -0.03 0.11 0.00 -0.01 0.01 0.07 -0.03 0.15 5 8 -0.01 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.01 -0.05 -0.01 -0.01 0.00 -0.01 -0.06 -0.03 7 6 -0.02 0.00 0.02 -0.01 0.02 0.00 -0.06 0.09 -0.01 8 6 -0.01 0.01 0.05 -0.03 0.01 -0.01 -0.14 0.06 -0.02 9 1 -0.01 0.03 0.06 -0.05 0.00 0.00 -0.17 0.05 0.00 10 6 0.01 -0.03 0.02 0.00 0.01 0.00 -0.01 0.02 0.02 11 6 0.04 0.00 -0.04 0.02 -0.01 -0.01 0.16 -0.08 -0.16 12 1 0.12 -0.04 -0.03 0.01 -0.01 -0.01 0.24 -0.06 -0.14 13 6 -0.01 0.03 -0.11 0.02 -0.02 0.01 0.17 -0.14 -0.01 14 6 -0.01 -0.01 0.07 0.00 0.00 -0.02 0.01 0.01 -0.06 15 1 0.01 -0.02 0.09 0.00 -0.01 0.01 0.01 -0.04 0.04 16 1 0.02 -0.01 0.01 0.01 0.00 -0.04 0.06 -0.03 -0.18 17 6 0.11 -0.04 -0.05 -0.02 0.01 -0.01 -0.06 0.04 -0.02 18 6 0.13 -0.05 0.04 -0.01 0.01 0.01 -0.05 0.08 -0.01 19 1 0.00 -0.02 0.11 0.01 -0.01 -0.02 0.03 -0.03 -0.07 20 6 0.03 -0.02 -0.02 -0.01 0.01 0.00 -0.12 0.07 0.03 21 1 0.05 -0.01 -0.06 -0.02 0.01 0.00 -0.15 0.08 -0.02 22 1 0.06 -0.02 -0.06 0.00 0.00 -0.01 -0.03 0.03 -0.07 23 1 -0.02 0.02 -0.01 -0.03 0.01 0.00 -0.24 0.12 0.02 24 6 -0.10 0.09 -0.03 0.02 -0.01 0.03 0.12 -0.10 0.15 25 1 -0.13 0.11 -0.01 0.03 -0.02 0.03 0.20 -0.15 0.08 26 1 -0.20 0.17 -0.07 0.02 0.00 0.04 0.09 0.03 0.19 27 6 -0.01 -0.03 0.03 0.00 0.00 0.00 -0.04 0.01 -0.06 28 1 -0.03 -0.07 -0.03 0.00 -0.01 -0.03 -0.04 -0.03 -0.18 29 1 0.07 0.00 0.05 0.02 -0.01 0.01 0.11 0.00 0.00 30 6 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.03 0.07 -0.02 31 1 0.02 0.11 0.16 0.00 0.00 0.00 0.03 -0.05 -0.04 32 1 -0.22 -0.10 -0.01 0.00 0.00 0.00 0.15 0.10 -0.02 33 6 0.06 0.04 -0.14 0.00 0.01 -0.01 0.03 0.05 0.01 34 1 -0.02 0.29 -0.34 0.00 0.00 0.00 0.07 -0.05 0.10 35 1 -0.07 0.11 0.17 0.02 0.02 -0.02 0.08 0.02 -0.13 36 1 0.11 -0.08 0.00 -0.01 0.01 -0.01 -0.04 0.07 -0.07 37 1 0.18 0.00 0.02 -0.02 0.03 0.03 -0.11 0.11 0.05 38 6 0.05 -0.02 -0.01 0.02 0.01 -0.01 0.08 0.06 -0.02 39 1 0.08 0.25 -0.03 0.04 0.05 -0.02 0.11 0.09 -0.07 40 1 -0.17 -0.07 -0.11 -0.02 0.00 -0.03 -0.04 0.08 0.00 41 6 0.00 -0.06 -0.02 0.01 -0.02 -0.02 0.05 -0.09 -0.06 42 1 -0.01 -0.05 -0.02 -0.01 -0.02 -0.02 -0.05 -0.04 -0.05 43 1 0.06 -0.01 -0.03 0.02 -0.02 -0.04 0.06 -0.11 -0.13 44 6 -0.12 0.00 0.06 -0.02 -0.01 0.00 -0.04 -0.06 0.00 45 1 -0.17 -0.04 0.15 -0.02 -0.01 0.00 -0.04 -0.03 -0.01 46 1 -0.01 0.01 0.09 -0.02 0.00 0.01 -0.06 -0.04 0.01 47 6 0.02 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.07 48 1 0.02 0.00 -0.07 0.01 0.01 0.00 -0.01 -0.03 0.06 49 1 0.08 0.07 0.04 0.01 0.01 0.01 0.01 0.00 0.07 50 6 0.05 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.04 -0.01 51 6 0.06 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.01 52 1 0.07 0.03 0.04 -0.01 0.01 0.02 -0.02 0.01 0.01 53 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 54 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.02 0.02 -0.02 55 1 -0.04 0.01 0.06 -0.01 0.00 0.01 0.04 0.00 -0.05 56 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.02 57 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.03 58 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 59 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 60 1 -0.06 -0.03 0.02 0.00 0.00 0.00 0.03 0.01 -0.02 61 1 0.01 -0.01 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 62 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 63 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 64 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.03 65 1 0.04 -0.01 0.02 0.01 0.00 0.00 -0.04 0.01 -0.03 66 6 -0.02 0.01 0.02 0.21 0.09 -0.10 -0.02 -0.01 0.01 67 6 0.00 0.00 0.01 -0.04 0.14 -0.16 0.00 -0.02 0.02 68 1 0.01 -0.02 -0.01 -0.15 0.20 -0.27 0.02 -0.02 0.04 69 1 -0.01 0.01 -0.03 -0.01 0.05 0.00 0.00 0.00 0.00 70 1 0.02 -0.04 0.03 -0.15 0.13 -0.14 0.02 -0.01 0.02 71 13 -0.01 -0.01 -0.08 0.05 0.01 -0.03 -0.05 0.00 -0.03 72 1 -0.01 0.02 0.03 0.35 0.45 -0.10 -0.05 -0.06 0.01 73 6 0.00 0.00 -0.01 0.27 -0.10 0.16 -0.03 0.01 -0.02 74 8 0.01 0.01 0.00 -0.18 -0.13 -0.01 0.02 0.01 0.00 75 8 0.00 0.00 0.00 -0.10 0.09 0.15 0.01 -0.01 -0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.01 -0.06 -0.04 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.17 0.13 -0.08 -0.02 -0.01 0.01 79 1 0.00 0.00 0.00 -0.07 -0.17 -0.03 0.01 0.02 0.00 70 71 72 A A A Frequencies -- 703.2710 721.0385 757.9496 Red. masses -- 4.8032 3.9067 4.2979 Frc consts -- 1.3997 1.1967 1.4547 IR Inten -- 5.8195 23.5636 12.3931 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 2 7 0.07 0.02 -0.03 0.18 0.11 -0.08 -0.01 -0.06 0.09 3 7 -0.07 0.13 0.02 -0.01 -0.05 0.03 0.00 -0.02 0.02 4 8 -0.02 0.01 -0.04 0.00 0.02 0.01 -0.03 -0.05 -0.04 5 8 0.00 -0.03 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.02 0.01 -0.04 -0.06 0.01 0.17 0.29 0.07 7 6 0.02 -0.03 0.00 0.02 0.04 0.01 -0.09 -0.15 -0.03 8 6 0.05 -0.02 0.00 -0.02 -0.01 -0.02 0.03 0.10 0.00 9 1 0.06 -0.02 -0.01 -0.04 -0.04 -0.04 0.08 0.17 0.02 10 6 0.00 -0.01 -0.01 0.01 0.03 0.00 -0.05 -0.08 -0.03 11 6 -0.05 0.03 0.05 0.01 -0.03 -0.02 0.06 0.08 0.02 12 1 -0.08 0.02 0.05 0.01 0.00 -0.02 0.06 0.13 0.03 13 6 -0.05 0.04 0.01 0.04 -0.03 0.03 -0.06 -0.16 0.00 14 6 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.02 -0.02 15 1 -0.01 0.01 -0.02 -0.03 -0.02 0.02 0.10 0.09 -0.24 16 1 -0.02 0.01 0.06 -0.02 -0.02 -0.01 0.05 0.09 0.00 17 6 0.01 -0.01 0.00 -0.07 0.15 -0.03 0.02 0.13 0.11 18 6 0.03 0.12 -0.08 -0.10 0.05 0.04 -0.04 0.04 0.02 19 1 -0.01 0.01 0.02 0.00 0.00 -0.09 -0.01 0.05 0.23 20 6 0.03 -0.02 -0.01 -0.03 0.02 0.01 -0.02 -0.01 0.00 21 1 0.04 -0.02 0.01 -0.07 0.02 0.02 0.08 -0.01 -0.03 22 1 0.00 0.00 0.03 -0.02 0.00 0.00 -0.06 0.06 0.04 23 1 0.07 -0.04 0.00 -0.03 0.00 0.00 -0.03 0.04 0.02 24 6 -0.02 0.01 -0.06 0.07 0.00 0.03 0.00 -0.11 -0.01 25 1 -0.07 0.04 0.01 -0.05 0.03 0.28 0.02 -0.01 -0.28 26 1 -0.02 -0.08 -0.10 0.00 -0.28 -0.12 0.16 0.06 0.15 27 6 0.04 0.01 0.06 0.09 -0.04 0.17 -0.01 -0.02 0.01 28 1 0.06 0.04 0.12 0.10 0.02 0.31 0.00 0.04 0.19 29 1 -0.04 0.01 0.04 -0.06 0.02 0.10 -0.12 0.12 -0.08 30 6 -0.03 -0.04 0.02 -0.10 -0.19 0.05 -0.01 -0.02 -0.06 31 1 -0.03 0.02 0.01 -0.09 0.06 0.11 0.03 0.25 0.07 32 1 -0.07 -0.04 0.00 -0.30 -0.24 0.04 -0.27 -0.11 0.01 33 6 -0.03 -0.03 -0.01 -0.06 0.01 -0.14 0.03 0.06 -0.09 34 1 -0.05 0.04 -0.07 -0.15 -0.07 -0.14 -0.10 0.00 -0.13 35 1 -0.05 0.00 0.08 0.16 0.18 -0.07 0.06 0.12 -0.02 36 1 -0.03 -0.04 0.05 -0.09 0.06 0.08 -0.02 0.14 0.11 37 1 0.08 0.15 -0.10 -0.21 0.04 0.12 -0.03 -0.02 -0.01 38 6 0.11 0.08 -0.03 0.03 0.01 -0.03 -0.01 -0.02 -0.04 39 1 0.12 0.09 -0.05 0.05 -0.03 -0.07 -0.04 -0.15 -0.01 40 1 -0.04 0.17 0.09 0.02 0.00 -0.04 0.10 0.00 0.01 41 6 0.04 -0.17 -0.08 0.06 -0.03 -0.05 0.04 -0.02 -0.04 42 1 -0.04 -0.14 -0.07 0.03 0.02 -0.05 0.10 -0.04 -0.05 43 1 0.08 -0.16 -0.12 0.06 -0.04 -0.09 0.03 0.00 0.02 44 6 -0.09 -0.08 0.01 -0.03 -0.03 0.01 0.00 -0.01 0.00 45 1 -0.14 -0.09 0.09 0.00 0.01 -0.04 0.00 0.00 -0.01 46 1 0.01 -0.09 0.02 -0.09 0.01 0.02 -0.02 0.02 0.01 47 6 0.00 -0.06 0.25 0.00 0.02 -0.07 0.00 0.00 -0.01 48 1 0.00 -0.15 0.14 0.00 0.05 -0.04 -0.01 0.01 0.01 49 1 0.05 -0.07 0.30 0.00 0.04 -0.07 0.00 0.02 -0.02 50 6 -0.07 -0.14 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 51 6 -0.10 -0.04 -0.06 0.03 0.01 0.02 0.00 0.00 0.01 52 1 -0.10 0.02 0.04 0.03 -0.01 -0.02 0.00 0.00 0.00 53 6 0.00 0.04 0.08 0.00 -0.01 -0.02 0.00 0.00 0.00 54 6 0.07 0.05 -0.10 -0.02 -0.01 0.03 0.00 0.00 0.01 55 1 0.12 -0.01 -0.19 -0.03 0.00 0.05 0.00 0.00 0.01 56 6 0.03 0.11 0.09 -0.01 -0.03 -0.03 0.00 0.00 -0.01 57 6 0.01 -0.07 -0.13 -0.01 0.03 0.04 0.00 0.01 0.02 58 6 0.06 0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 59 1 0.12 0.06 -0.06 -0.03 -0.02 0.02 -0.01 0.00 0.00 60 1 0.12 0.05 -0.06 -0.03 -0.01 0.02 0.00 0.00 0.00 61 1 -0.07 0.00 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 62 6 -0.05 0.05 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 63 1 0.07 -0.10 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 64 1 -0.14 0.07 -0.11 0.04 -0.02 0.04 0.01 -0.01 0.01 65 1 -0.12 0.04 -0.11 0.03 -0.01 0.03 0.00 0.00 0.01 66 6 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 71 13 0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 0.01 0.01 72 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 73 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 74 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 776.9058 779.4287 794.6661 Red. masses -- 2.8841 3.2629 5.1007 Frc consts -- 1.0257 1.1679 1.8978 IR Inten -- 8.0721 12.7176 12.9266 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 -0.05 -0.04 -0.01 0.01 0.01 0.00 2 7 -0.04 -0.08 0.07 -0.01 -0.02 0.02 -0.02 -0.04 0.03 3 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.08 4 8 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 5 8 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.08 -0.09 6 6 -0.09 -0.14 -0.02 -0.02 -0.03 0.00 -0.02 -0.02 -0.01 7 6 0.05 0.06 0.01 0.01 0.01 0.00 0.01 0.01 0.00 8 6 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 9 1 0.00 -0.07 -0.03 0.00 -0.01 0.00 0.01 -0.02 -0.01 10 6 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 6 -0.03 -0.03 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 12 1 -0.09 -0.11 -0.01 -0.02 -0.03 0.00 -0.04 -0.03 0.00 13 6 0.05 0.11 0.02 0.01 0.03 0.00 0.00 0.04 0.00 14 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.05 -0.03 0.09 -0.01 -0.01 0.02 -0.01 -0.01 0.02 16 1 -0.04 -0.04 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.02 17 6 0.05 0.12 0.18 0.01 0.02 0.04 0.00 -0.07 -0.02 18 6 0.01 0.02 0.03 0.00 0.01 0.00 -0.02 0.09 -0.08 19 1 0.00 -0.01 -0.12 0.00 0.00 -0.03 0.00 0.00 -0.01 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 24 6 0.00 -0.04 -0.04 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 25 1 0.07 -0.11 -0.04 0.02 -0.03 -0.02 0.02 -0.04 -0.05 26 1 -0.04 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.03 -0.01 27 6 -0.05 -0.06 -0.07 -0.01 -0.01 -0.02 0.02 0.03 -0.01 28 1 -0.07 -0.01 0.21 -0.02 0.00 0.06 0.01 0.03 0.06 29 1 -0.21 0.12 -0.21 -0.05 0.04 -0.05 -0.03 0.06 -0.05 30 6 0.02 0.00 -0.08 0.01 0.00 -0.02 0.04 0.03 -0.01 31 1 0.06 0.38 0.07 0.02 0.10 0.02 0.04 0.16 0.01 32 1 -0.33 -0.15 0.07 -0.09 -0.04 0.02 -0.09 0.00 -0.01 33 6 0.04 0.06 -0.03 0.01 0.01 -0.01 0.03 -0.04 0.03 34 1 -0.12 -0.03 -0.08 -0.03 0.01 -0.03 -0.02 0.14 -0.10 35 1 0.03 0.08 0.03 0.00 0.02 0.02 -0.09 -0.02 0.21 36 1 -0.02 0.17 0.16 0.00 0.03 0.04 0.01 -0.07 -0.02 37 1 0.10 -0.06 -0.06 0.02 -0.01 -0.02 -0.07 0.03 -0.05 38 6 -0.03 -0.05 -0.04 -0.01 -0.01 -0.01 0.05 0.09 -0.03 39 1 -0.10 -0.20 0.04 -0.01 -0.04 -0.01 0.00 -0.13 0.03 40 1 0.16 -0.04 0.00 0.02 0.00 0.00 0.16 0.22 0.17 41 6 0.02 -0.02 -0.05 0.01 -0.01 0.00 0.01 -0.04 -0.03 42 1 0.19 -0.15 -0.06 0.02 0.02 -0.01 0.04 -0.07 -0.03 43 1 0.01 0.06 0.14 0.01 -0.01 0.00 -0.01 -0.03 0.04 44 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.07 -0.03 0.04 45 1 -0.02 -0.06 0.05 0.01 0.01 -0.01 -0.05 -0.04 -0.01 46 1 0.08 0.05 0.02 -0.02 -0.01 0.00 -0.10 0.01 0.06 47 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.04 0.01 48 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.05 0.00 0.17 49 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.03 0.17 -0.10 50 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.16 -0.20 51 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.08 0.04 0.07 52 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.10 0.10 0.21 53 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.04 -0.08 54 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.07 0.08 55 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.07 0.09 56 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.07 -0.15 57 6 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.04 0.16 0.35 58 6 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 -0.07 0.01 0.01 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.05 0.00 61 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.06 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 63 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.21 0.20 -0.04 64 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.16 -0.09 0.16 65 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.09 66 6 -0.03 -0.01 0.01 0.16 0.06 -0.07 -0.01 0.00 0.01 67 6 -0.01 0.00 0.00 0.06 -0.01 0.02 0.00 0.00 0.00 68 1 0.07 -0.05 0.04 -0.39 0.25 -0.24 0.02 -0.01 0.02 69 1 -0.01 0.07 -0.07 0.05 -0.38 0.38 0.00 0.02 -0.02 70 1 0.03 0.01 -0.01 -0.16 -0.10 0.10 0.01 0.01 -0.01 71 13 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 72 1 -0.02 0.05 -0.03 0.14 -0.23 0.16 -0.01 0.01 -0.01 73 6 0.04 -0.04 0.02 -0.22 0.22 -0.09 0.01 -0.01 0.01 74 8 -0.01 0.03 0.01 0.04 -0.12 -0.03 0.00 0.01 0.00 75 8 -0.01 0.00 -0.03 0.03 -0.01 0.13 0.00 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 0.02 0.03 0.01 -0.09 -0.13 -0.03 0.01 0.01 0.00 78 1 -0.02 -0.03 0.02 0.06 0.13 -0.08 -0.01 -0.01 0.01 79 1 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 808.0635 825.8398 838.9563 Red. masses -- 1.4079 1.6502 4.7377 Frc consts -- 0.5417 0.6631 1.9647 IR Inten -- 6.3835 7.6983 134.0276 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.02 -0.02 0.01 0.00 -0.03 0.04 0.01 0.02 -0.02 3 7 -0.01 -0.01 0.00 -0.01 0.04 -0.03 0.00 0.02 0.01 4 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.01 5 8 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.29 0.16 0.04 6 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 9 1 0.00 -0.01 0.00 0.03 -0.02 -0.02 -0.03 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 -0.01 -0.01 0.00 -0.03 -0.04 0.00 0.00 0.03 0.01 13 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 15 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.01 -0.02 0.00 0.03 0.02 0.00 -0.04 17 6 -0.04 -0.06 -0.03 0.06 0.07 0.06 0.01 0.00 0.01 18 6 -0.08 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 22 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.02 -0.01 -0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.01 -0.01 0.01 -0.04 -0.04 -0.01 0.02 0.03 25 1 0.02 -0.03 -0.03 0.01 -0.04 -0.04 -0.02 0.03 0.04 26 1 -0.01 0.03 0.00 0.00 0.00 -0.03 0.00 -0.02 0.02 27 6 0.04 0.03 -0.02 -0.03 -0.02 0.04 -0.02 -0.02 -0.03 28 1 0.00 0.01 0.20 0.02 0.01 -0.16 -0.03 -0.02 0.04 29 1 -0.11 0.14 -0.11 0.11 -0.11 0.12 -0.07 0.01 -0.06 30 6 0.07 0.01 -0.01 -0.06 0.01 -0.01 0.00 -0.01 0.00 31 1 0.07 0.37 0.05 -0.05 -0.27 -0.02 0.00 0.04 -0.01 32 1 -0.27 -0.09 0.04 0.19 0.09 -0.08 -0.03 -0.04 0.05 33 6 0.03 -0.04 0.03 -0.01 0.06 -0.07 -0.01 -0.01 0.03 34 1 -0.08 0.13 -0.14 0.06 -0.08 0.06 -0.01 -0.03 0.04 35 1 -0.03 0.04 0.26 0.01 -0.02 -0.24 0.00 -0.01 0.01 36 1 -0.01 -0.06 -0.04 0.06 0.06 0.07 0.00 0.01 0.01 37 1 -0.13 0.03 0.02 0.09 -0.04 -0.10 0.03 -0.02 -0.03 38 6 0.01 0.02 0.03 -0.03 -0.07 0.01 -0.01 -0.01 -0.01 39 1 0.10 0.10 -0.10 0.09 0.07 -0.15 -0.03 -0.04 0.01 40 1 -0.17 0.03 0.02 -0.25 -0.08 -0.03 0.01 0.01 0.03 41 6 0.04 0.00 0.05 0.03 -0.02 0.06 0.00 -0.02 0.00 42 1 -0.23 0.32 0.03 -0.22 0.37 0.02 -0.01 0.02 -0.01 43 1 0.02 -0.19 -0.33 0.04 -0.21 -0.37 -0.03 -0.06 -0.03 44 6 0.03 -0.01 0.01 0.03 0.02 0.02 0.03 0.00 -0.01 45 1 0.12 0.19 -0.16 0.11 0.23 -0.14 0.06 0.04 -0.06 46 1 -0.20 -0.11 -0.07 -0.18 -0.14 -0.09 -0.03 -0.03 -0.03 47 6 0.00 0.01 -0.01 0.01 0.01 0.03 -0.04 0.06 0.01 48 1 0.01 0.00 -0.04 0.01 -0.02 0.00 0.16 0.14 -0.25 49 1 0.02 -0.02 0.01 0.04 0.03 0.05 0.11 -0.11 0.21 50 6 0.01 0.03 0.02 0.00 -0.03 -0.03 -0.12 -0.01 -0.03 51 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.21 0.01 -0.04 52 1 0.02 -0.01 -0.03 -0.02 0.04 0.07 -0.33 -0.02 0.13 53 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 54 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.16 -0.13 0.05 55 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.30 -0.08 0.07 56 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.10 -0.07 0.02 57 6 0.00 -0.01 -0.03 -0.01 0.02 0.04 0.11 0.04 -0.01 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.14 0.05 -0.01 59 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.19 0.04 -0.01 60 1 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.11 0.02 -0.02 61 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.16 0.03 -0.01 62 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.06 0.03 63 1 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.11 -0.08 64 1 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.00 0.13 -0.05 65 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.30 -0.15 0.11 66 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 68 1 0.02 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 69 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 70 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.03 72 1 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 73 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 79 80 81 A A A Frequencies -- 846.0793 861.2539 880.5580 Red. masses -- 2.9578 4.5756 2.1495 Frc consts -- 1.2475 1.9997 0.9820 IR Inten -- 31.1957 115.1461 9.5319 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 7 -0.05 -0.08 0.10 0.03 -0.06 0.01 -0.05 -0.03 0.02 3 7 0.01 -0.08 0.06 0.01 -0.03 0.03 -0.02 0.03 -0.05 4 8 -0.06 0.04 -0.01 0.28 -0.13 -0.03 0.03 -0.01 -0.01 5 8 0.03 0.04 0.02 -0.02 0.00 0.00 0.01 -0.01 -0.01 6 6 -0.06 -0.01 0.00 0.10 -0.08 -0.07 0.00 -0.03 0.00 7 6 0.04 -0.01 0.00 -0.08 0.06 0.01 -0.01 0.01 0.00 8 6 0.06 -0.04 -0.01 -0.16 0.10 0.00 -0.01 0.03 -0.01 9 1 0.08 -0.05 -0.05 -0.27 0.05 0.07 -0.09 -0.09 -0.03 10 6 0.00 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 0.00 11 6 0.00 0.01 0.01 -0.14 0.07 0.16 0.01 0.04 0.03 12 1 -0.07 -0.14 -0.02 -0.34 -0.05 0.10 -0.17 -0.24 -0.03 13 6 0.02 0.05 -0.01 -0.07 0.08 0.05 0.01 0.02 0.02 14 6 0.00 0.00 0.03 -0.03 0.02 -0.03 0.00 0.00 -0.01 15 1 -0.03 0.01 0.00 0.07 -0.05 0.14 0.01 0.00 0.00 16 1 -0.05 0.00 0.10 0.13 -0.01 -0.30 0.01 0.00 -0.03 17 6 0.00 -0.03 -0.04 0.03 0.01 0.01 -0.07 0.01 -0.06 18 6 -0.06 0.05 -0.02 -0.02 0.04 -0.03 -0.02 -0.05 0.06 19 1 -0.02 0.01 -0.03 0.05 -0.08 0.12 0.00 0.00 0.01 20 6 -0.02 0.01 0.00 0.11 -0.07 -0.05 0.00 -0.01 -0.01 21 1 0.00 0.00 0.03 0.17 -0.07 -0.07 0.07 -0.02 -0.02 22 1 -0.07 0.03 0.05 0.10 -0.03 -0.04 -0.02 0.04 0.02 23 1 0.03 0.00 0.01 0.13 -0.04 -0.04 0.01 0.03 0.01 24 6 0.01 -0.11 -0.11 0.00 -0.05 0.02 0.00 -0.07 -0.03 25 1 0.06 -0.15 -0.14 0.05 -0.04 -0.13 0.06 -0.09 -0.15 26 1 -0.02 0.03 -0.07 0.16 -0.01 0.13 0.07 0.03 0.05 27 6 0.05 0.08 0.13 0.02 -0.01 0.04 0.10 0.05 0.10 28 1 0.11 0.07 -0.22 0.06 0.05 0.02 0.08 0.01 0.11 29 1 0.29 -0.08 0.28 -0.01 -0.04 0.04 0.07 0.07 0.09 30 6 0.00 0.07 0.00 -0.03 0.02 -0.01 0.03 0.02 0.00 31 1 0.04 -0.21 0.05 -0.03 -0.11 -0.05 0.01 0.11 -0.04 32 1 0.18 0.20 -0.21 0.12 0.06 -0.02 -0.06 0.02 -0.06 33 6 0.04 0.01 -0.11 -0.01 0.03 -0.04 -0.02 0.00 -0.04 34 1 0.05 0.17 -0.19 0.05 -0.02 0.03 -0.04 -0.01 -0.05 35 1 -0.07 0.01 0.02 -0.03 -0.03 -0.12 0.05 0.05 -0.03 36 1 -0.01 -0.07 0.00 0.03 0.01 0.01 -0.07 0.03 -0.09 37 1 -0.18 0.00 0.06 -0.04 -0.04 -0.04 -0.07 0.10 0.13 38 6 0.04 0.10 -0.02 0.01 0.05 -0.03 -0.02 -0.07 0.06 39 1 -0.01 -0.12 0.04 -0.01 -0.12 -0.01 0.05 0.21 -0.02 40 1 0.21 0.17 0.10 0.12 0.12 0.09 -0.22 -0.21 -0.16 41 6 0.00 0.02 -0.02 0.02 0.00 0.00 -0.02 0.00 -0.02 42 1 0.07 -0.07 -0.01 0.01 0.09 -0.02 -0.04 -0.22 0.04 43 1 -0.04 0.05 0.11 -0.01 -0.05 -0.04 0.04 0.12 0.08 44 6 -0.04 -0.04 0.03 -0.04 -0.02 0.05 0.07 0.04 -0.09 45 1 -0.02 -0.06 -0.02 0.02 0.05 -0.06 -0.05 -0.14 0.13 46 1 -0.09 0.04 0.06 -0.17 -0.03 0.03 0.34 0.10 -0.03 47 6 -0.03 -0.02 -0.07 -0.01 -0.02 -0.05 0.02 0.04 0.07 48 1 0.01 0.04 -0.07 -0.03 -0.01 0.01 0.04 0.01 -0.01 49 1 -0.02 -0.06 -0.05 -0.03 0.00 -0.07 0.04 0.01 0.10 50 6 -0.01 0.05 0.05 0.01 0.02 0.03 0.00 -0.01 -0.03 51 6 0.00 0.01 0.01 0.02 0.01 0.02 0.00 -0.03 -0.06 52 1 0.00 -0.09 -0.15 0.04 -0.07 -0.15 -0.04 0.21 0.38 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 54 6 -0.03 -0.03 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 55 1 -0.06 -0.02 0.00 0.01 -0.01 -0.02 0.00 0.04 0.10 56 6 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 57 6 0.03 -0.01 -0.07 -0.01 -0.01 -0.02 0.00 0.02 0.04 58 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 59 1 0.02 0.00 0.01 -0.03 -0.01 0.01 0.06 0.01 -0.03 60 1 -0.02 -0.01 0.02 -0.02 0.00 0.01 0.01 -0.02 -0.04 61 1 0.05 0.00 0.01 0.01 0.01 0.01 -0.07 -0.03 -0.02 62 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.04 -0.02 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 64 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.06 -0.04 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 66 6 0.01 0.00 -0.01 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 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 69 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 70 1 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 71 13 0.02 -0.02 0.01 -0.05 0.02 -0.02 -0.01 0.00 0.00 72 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 75 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 886.5566 893.8874 896.2498 Red. masses -- 2.9832 1.3389 1.4447 Frc consts -- 1.3815 0.6303 0.6837 IR Inten -- 8.7876 43.6983 9.8299 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 -0.01 0.00 -0.02 0.01 0.02 0.01 -0.01 3 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.01 4 8 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -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 6 -0.01 0.00 0.00 -0.05 -0.08 -0.02 0.03 0.04 0.01 9 1 0.00 0.02 0.01 0.29 0.53 0.12 -0.15 -0.29 -0.06 10 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.06 -0.07 0.00 0.02 0.03 0.00 12 1 0.00 0.01 0.00 0.23 0.48 0.12 -0.09 -0.19 -0.05 13 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 -0.03 -0.03 0.08 0.02 0.02 -0.04 16 1 0.00 0.00 -0.01 -0.01 -0.04 -0.02 0.01 0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 18 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 19 1 0.00 0.00 0.00 0.01 -0.03 -0.06 -0.01 0.01 0.04 20 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 21 1 0.00 0.00 0.00 -0.17 0.03 0.06 0.08 -0.01 -0.03 22 1 0.01 0.00 -0.01 0.07 -0.11 -0.04 -0.03 0.05 0.02 23 1 0.00 0.00 0.00 0.02 -0.10 -0.05 -0.01 0.04 0.02 24 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 0.01 25 1 0.00 0.00 0.00 0.02 -0.04 0.03 -0.03 0.04 0.03 26 1 0.00 0.00 0.01 -0.02 -0.02 -0.04 -0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 -0.01 -0.04 28 1 0.00 -0.01 0.00 0.01 0.01 -0.03 -0.03 0.00 -0.05 29 1 -0.01 -0.02 0.00 0.03 -0.02 0.03 -0.02 -0.03 -0.02 30 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 31 1 0.00 0.02 -0.01 0.02 -0.01 0.02 0.00 -0.05 0.03 32 1 -0.01 0.00 0.00 0.01 0.02 -0.03 0.02 0.00 0.02 33 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 0.01 34 1 -0.01 -0.01 0.00 0.00 0.02 -0.04 0.02 0.02 0.00 35 1 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.02 36 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 0.03 37 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.01 -0.04 -0.03 38 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 39 1 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.09 0.03 40 1 -0.03 -0.01 -0.01 0.02 0.01 0.00 0.13 0.09 0.06 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 1 0.00 0.02 0.00 0.01 -0.01 0.00 0.03 0.07 -0.02 43 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.04 -0.04 0.00 44 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.03 0.03 45 1 0.01 0.02 -0.01 0.01 0.00 0.00 0.03 0.05 -0.06 46 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.13 -0.05 0.01 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.02 48 1 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.06 49 1 0.00 -0.01 0.01 0.01 -0.03 0.03 0.00 -0.06 0.01 50 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.03 51 6 0.00 0.00 -0.01 0.02 -0.03 -0.05 0.04 -0.05 -0.10 52 1 0.00 0.02 0.04 -0.01 0.18 0.33 -0.01 0.33 0.60 53 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 54 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 55 1 0.00 0.01 0.02 -0.01 0.08 0.16 -0.03 0.18 0.34 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 0.01 0.01 -0.01 0.02 0.02 58 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 59 1 0.01 0.00 0.00 0.07 0.01 -0.03 0.15 0.02 -0.05 60 1 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.02 -0.05 -0.07 61 1 -0.01 0.00 0.00 -0.07 -0.04 -0.02 -0.13 -0.08 -0.03 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 63 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.04 -0.05 0.01 64 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.02 65 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 66 6 0.12 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.09 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.34 0.31 -0.25 0.01 -0.01 0.00 0.01 0.00 0.00 69 1 0.02 -0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.28 0.16 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.16 -0.16 0.25 0.00 0.00 -0.01 0.00 0.00 0.00 73 6 -0.11 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 74 8 -0.02 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.05 -0.04 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.07 0.18 0.07 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.24 -0.29 0.15 0.00 0.01 0.00 0.00 0.00 0.00 79 1 0.09 0.17 0.09 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 913.8620 917.6714 922.9379 Red. masses -- 1.6384 1.4324 1.3877 Frc consts -- 0.8062 0.7107 0.6964 IR Inten -- 7.1159 4.8315 2.6085 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 -0.05 0.04 0.00 -0.05 0.03 -0.02 0.01 -0.01 3 7 0.02 -0.01 0.01 0.00 0.00 0.00 0.03 0.02 -0.01 4 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 7 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 -0.06 0.01 0.07 0.08 0.03 0.00 0.01 -0.01 9 1 0.18 0.25 0.08 -0.27 -0.52 -0.10 -0.03 -0.04 -0.02 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.04 -0.02 -0.07 -0.09 -0.02 0.00 -0.01 0.00 12 1 -0.10 -0.24 -0.08 0.32 0.59 0.13 0.03 0.06 0.02 13 6 0.00 0.01 -0.02 0.00 0.03 -0.01 0.01 0.00 0.01 14 6 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 15 1 -0.02 -0.02 0.05 0.05 0.03 -0.06 0.00 0.00 -0.01 16 1 -0.02 -0.02 0.01 0.03 0.04 0.00 0.00 0.00 0.00 17 6 0.01 -0.01 -0.07 -0.01 -0.01 -0.03 0.00 0.02 0.00 18 6 0.03 -0.01 -0.04 -0.01 -0.01 -0.01 0.01 0.01 0.00 19 1 0.01 -0.01 -0.04 -0.01 0.02 0.12 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.00 24 6 -0.04 0.02 0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 25 1 0.01 0.02 -0.09 0.04 -0.04 0.04 0.01 -0.02 -0.01 26 1 0.01 0.13 0.11 -0.05 0.03 -0.02 0.01 -0.02 -0.01 27 6 0.09 -0.06 0.02 0.04 -0.03 0.02 0.00 0.02 0.01 28 1 0.05 -0.01 0.40 0.03 -0.01 0.16 0.00 0.00 -0.04 29 1 -0.21 0.14 -0.16 -0.07 0.04 -0.04 0.04 0.00 0.03 30 6 -0.02 0.01 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.00 31 1 -0.12 0.09 -0.27 -0.03 0.04 -0.10 0.01 0.01 0.01 32 1 0.09 -0.06 0.21 0.06 0.00 0.08 -0.04 0.00 -0.05 33 6 -0.07 0.07 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.01 34 1 0.16 -0.13 0.26 0.07 -0.04 0.08 -0.04 0.00 -0.03 35 1 0.02 -0.06 -0.38 0.00 -0.02 -0.18 0.00 0.01 0.07 36 1 0.09 0.00 -0.12 0.03 -0.01 -0.04 -0.02 0.03 -0.01 37 1 0.00 0.00 -0.02 -0.03 0.01 0.01 0.01 0.03 0.00 38 6 0.04 0.03 -0.01 0.01 0.01 0.01 0.00 -0.04 0.00 39 1 0.03 0.03 0.00 0.02 0.02 0.00 0.03 0.04 -0.04 40 1 0.04 0.03 0.00 0.00 0.01 0.00 -0.09 -0.06 -0.03 41 6 -0.02 0.02 0.03 -0.01 0.01 0.01 0.00 0.00 0.01 42 1 -0.04 0.04 0.03 -0.02 -0.02 0.02 -0.01 0.01 0.00 43 1 -0.01 0.02 0.01 0.00 0.01 0.01 0.05 0.04 -0.03 44 6 -0.05 -0.01 0.03 0.00 0.00 -0.01 -0.03 0.02 0.01 45 1 -0.04 -0.02 0.00 -0.01 -0.02 0.01 -0.04 -0.03 0.03 46 1 -0.05 -0.04 0.01 0.02 0.00 0.00 0.02 0.01 0.02 47 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.02 48 1 -0.02 0.00 0.03 0.00 0.00 0.00 -0.03 0.01 0.11 49 1 -0.03 0.01 -0.06 0.00 0.00 0.00 -0.05 0.06 -0.12 50 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 51 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.05 52 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.18 -0.34 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 54 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.06 -0.12 55 1 -0.01 0.06 0.12 0.00 -0.01 -0.02 -0.04 0.38 0.73 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 59 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.05 0.02 -0.03 60 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.01 -0.03 61 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.02 -0.02 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 63 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.09 -0.06 -0.01 64 1 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.10 0.07 -0.09 65 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 88 89 90 A A A Frequencies -- 935.2246 953.9544 955.4187 Red. masses -- 2.4865 2.7193 2.3750 Frc consts -- 1.2814 1.4580 1.2773 IR Inten -- 5.2777 29.9117 36.3097 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 2 7 0.05 -0.02 0.02 -0.02 0.03 -0.08 -0.10 0.03 -0.07 3 7 -0.12 -0.01 0.03 0.01 0.04 -0.03 -0.03 0.00 0.02 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 6 6 0.00 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.02 0.04 7 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.03 8 6 0.01 -0.02 0.02 -0.03 0.01 0.00 -0.03 0.03 -0.02 9 1 0.05 0.03 0.03 -0.02 0.03 0.01 -0.06 -0.01 -0.02 10 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 11 6 0.00 0.03 -0.01 0.02 0.00 -0.03 0.02 -0.03 -0.03 12 1 -0.06 -0.10 -0.03 0.00 -0.04 -0.04 0.09 0.10 0.00 13 6 -0.02 0.00 -0.02 0.01 -0.02 0.02 0.04 0.01 0.04 14 6 -0.01 0.00 0.01 0.01 0.00 -0.03 0.02 -0.01 -0.03 15 1 0.00 -0.01 0.04 -0.01 0.01 -0.06 -0.01 0.02 -0.10 16 1 0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.02 0.01 0.04 17 6 0.00 -0.06 0.01 -0.04 -0.05 0.06 0.03 0.05 -0.05 18 6 -0.06 -0.03 0.03 0.02 0.00 0.05 0.15 0.01 0.01 19 1 0.01 -0.01 0.02 0.00 0.02 -0.06 -0.01 0.03 -0.08 20 6 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 21 1 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.04 22 1 -0.01 0.00 0.01 0.05 -0.01 -0.05 0.06 -0.02 -0.06 23 1 0.03 -0.01 0.00 -0.07 0.04 0.01 -0.10 0.04 0.01 24 6 0.00 0.04 0.03 -0.02 0.04 0.01 -0.05 -0.04 -0.03 25 1 -0.02 0.05 0.07 -0.02 0.03 0.01 0.03 -0.06 -0.20 26 1 -0.03 0.01 0.00 0.00 0.00 0.01 0.07 0.05 0.08 27 6 -0.02 -0.05 -0.02 -0.01 -0.10 0.10 0.09 0.06 0.08 28 1 -0.01 -0.01 0.03 -0.10 -0.26 0.13 0.03 -0.04 0.08 29 1 -0.07 -0.05 -0.04 -0.06 -0.23 0.15 0.07 0.09 0.06 30 6 0.02 0.03 0.02 0.17 0.17 0.04 -0.01 -0.03 -0.02 31 1 0.03 -0.05 0.05 0.21 0.20 0.14 -0.08 0.07 -0.17 32 1 0.12 0.02 0.11 0.10 0.13 0.09 -0.09 -0.02 -0.10 33 6 0.01 0.04 -0.06 -0.09 -0.03 -0.15 -0.03 -0.04 0.06 34 1 0.10 0.02 0.00 -0.15 -0.05 -0.18 -0.08 -0.07 0.05 35 1 -0.02 -0.02 -0.16 -0.32 -0.18 -0.18 -0.01 -0.02 0.06 36 1 0.03 -0.12 0.06 -0.20 -0.12 0.21 -0.05 0.18 -0.15 37 1 -0.07 -0.06 0.02 0.09 -0.01 -0.01 0.22 -0.02 -0.05 38 6 -0.04 0.09 0.04 0.01 -0.02 -0.05 -0.05 -0.01 -0.04 39 1 -0.11 -0.08 0.13 -0.03 -0.09 -0.01 -0.19 -0.12 0.15 40 1 0.10 0.14 0.14 0.16 -0.07 -0.11 0.15 0.05 0.06 41 6 0.02 -0.06 -0.05 -0.01 0.04 0.02 -0.01 -0.04 -0.02 42 1 -0.01 -0.15 -0.02 0.08 0.12 -0.02 0.19 0.11 -0.11 43 1 -0.12 -0.16 0.06 -0.07 -0.02 0.04 -0.16 -0.16 0.07 44 6 0.16 0.00 -0.08 -0.01 -0.05 0.02 0.04 0.00 0.06 45 1 0.15 0.09 -0.06 0.03 0.03 -0.07 0.15 0.23 -0.14 46 1 0.09 0.09 -0.05 -0.10 -0.19 -0.06 -0.25 -0.05 -0.01 47 6 -0.07 0.05 0.08 0.03 0.00 -0.01 -0.08 0.02 -0.01 48 1 0.09 -0.02 -0.27 -0.01 0.00 0.05 0.05 -0.01 -0.27 49 1 0.21 -0.05 0.37 -0.04 0.01 -0.07 0.12 -0.10 0.21 50 6 0.01 -0.01 -0.07 0.00 -0.01 0.01 0.00 -0.02 -0.01 51 6 0.07 0.01 0.07 -0.02 0.01 -0.01 0.05 -0.05 0.04 52 1 0.12 -0.15 -0.29 -0.03 0.00 -0.01 0.08 -0.06 -0.02 53 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54 6 -0.01 -0.02 -0.05 0.01 0.01 0.00 -0.02 0.05 -0.03 55 1 -0.04 0.16 0.30 0.02 0.01 -0.01 -0.03 0.07 0.00 56 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 57 6 -0.02 0.03 0.02 0.00 -0.02 0.01 0.00 0.00 0.01 58 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 59 1 0.04 -0.02 0.02 -0.03 0.01 -0.01 0.06 0.00 0.01 60 1 -0.09 -0.04 0.02 0.05 0.02 -0.01 -0.02 -0.02 0.01 61 1 0.05 -0.02 0.01 -0.03 0.01 0.00 0.07 0.00 0.00 62 6 0.02 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 0.01 63 1 0.06 -0.08 0.04 -0.02 0.03 -0.02 0.02 -0.01 0.00 64 1 0.00 -0.04 0.00 -0.02 0.03 -0.02 0.01 0.00 0.00 65 1 -0.02 -0.01 -0.03 0.01 0.00 0.00 0.03 -0.02 0.01 66 6 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.00 68 1 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.01 -0.01 0.01 69 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 70 1 0.01 -0.03 0.02 0.06 -0.08 0.07 0.00 0.01 -0.01 71 13 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 72 1 0.00 0.01 -0.01 0.00 0.05 -0.05 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 78 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 963.6264 968.1038 981.7310 Red. masses -- 2.3290 2.4247 2.5097 Frc consts -- 1.2742 1.3389 1.4251 IR Inten -- 12.3359 8.3260 5.6488 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.06 0.13 0.00 -0.01 -0.02 0.00 0.00 0.00 2 7 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.06 0.00 3 7 0.00 0.00 0.00 0.05 -0.04 0.06 0.00 0.06 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.02 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.02 0.08 -0.07 0.11 9 1 0.00 0.01 0.00 0.00 0.00 0.02 0.08 -0.06 0.11 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 0.00 11 6 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.03 0.04 -0.06 12 1 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.05 0.00 -0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.04 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.02 0.02 15 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.07 -0.05 0.19 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.10 -0.01 -0.22 17 6 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.05 -0.01 -0.03 18 6 0.00 0.01 -0.01 0.01 0.07 -0.06 0.00 0.03 0.09 19 1 0.00 0.01 -0.01 0.00 0.00 -0.02 0.04 -0.09 0.18 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.05 21 1 0.00 0.00 -0.01 0.01 0.00 -0.02 0.04 -0.03 0.07 22 1 0.01 0.00 -0.01 0.03 -0.01 -0.02 -0.08 0.01 0.09 23 1 -0.01 0.01 0.00 -0.02 0.01 0.00 0.21 -0.11 -0.04 24 6 -0.01 0.01 0.00 -0.02 0.02 0.02 0.03 0.00 0.09 25 1 -0.01 0.01 0.01 0.00 0.01 -0.01 0.07 -0.04 0.06 26 1 0.00 0.00 0.00 0.01 0.02 0.03 0.06 -0.02 0.10 27 6 -0.01 -0.02 0.02 0.01 -0.04 0.02 0.01 0.03 -0.01 28 1 -0.02 -0.05 0.04 -0.01 -0.06 0.08 0.06 0.10 -0.06 29 1 -0.02 -0.03 0.01 -0.06 -0.07 0.01 0.01 -0.01 0.01 30 6 0.03 0.03 0.01 0.03 0.06 0.00 0.00 -0.01 0.02 31 1 0.03 0.03 0.02 0.01 0.02 -0.05 0.01 -0.06 0.05 32 1 0.03 0.03 0.03 0.08 0.06 0.03 0.02 0.02 -0.03 33 6 -0.02 -0.01 -0.03 -0.03 -0.03 -0.01 0.02 0.00 -0.01 34 1 -0.02 -0.01 -0.03 0.00 0.01 -0.02 0.01 0.05 -0.04 35 1 -0.07 -0.05 -0.04 -0.18 -0.12 -0.01 0.07 0.07 0.05 36 1 -0.03 -0.03 0.04 -0.03 -0.01 0.03 -0.13 0.02 -0.03 37 1 0.01 -0.01 -0.02 -0.02 0.00 -0.05 -0.02 0.10 0.11 38 6 -0.02 -0.01 0.01 -0.12 -0.03 0.09 -0.05 -0.05 -0.03 39 1 -0.01 -0.01 0.00 -0.05 0.03 -0.01 -0.11 -0.07 0.06 40 1 -0.04 0.02 0.05 -0.42 0.16 0.36 0.05 -0.09 -0.07 41 6 0.01 -0.02 -0.01 0.08 -0.14 -0.09 0.01 -0.03 -0.04 42 1 0.00 -0.02 -0.01 0.01 -0.15 -0.08 0.19 0.05 -0.10 43 1 0.02 -0.01 -0.02 0.22 -0.03 -0.16 -0.07 -0.07 0.04 44 6 0.00 0.02 0.00 -0.01 0.17 0.02 0.03 0.00 0.03 45 1 0.00 0.02 0.01 -0.05 0.10 0.11 0.09 0.12 -0.09 46 1 0.01 0.05 0.02 0.05 0.47 0.18 -0.12 -0.07 -0.02 47 6 0.00 0.00 0.00 0.00 -0.05 -0.08 0.02 0.05 -0.07 48 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.02 0.07 -0.06 49 1 -0.01 -0.01 -0.01 -0.06 -0.03 -0.14 0.01 0.07 -0.08 50 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.03 0.04 51 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.05 0.01 52 1 0.00 0.00 0.00 -0.01 0.04 0.10 -0.04 -0.04 0.06 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 54 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.12 -0.06 55 1 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.03 0.11 -0.08 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 57 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.07 0.03 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.02 59 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.11 0.05 -0.06 60 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.28 0.13 -0.05 61 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.14 0.06 -0.02 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.18 -0.13 64 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.08 0.21 -0.10 65 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.22 -0.10 0.08 66 6 -0.02 -0.14 0.08 0.00 0.02 -0.02 0.00 0.00 0.00 67 6 -0.07 -0.02 -0.16 0.01 0.00 0.03 0.00 0.00 -0.01 68 1 0.03 0.01 0.26 -0.01 0.00 -0.04 0.00 0.00 0.01 69 1 0.08 0.07 0.17 -0.01 -0.01 -0.03 0.00 0.00 0.00 70 1 -0.33 0.50 -0.43 0.05 -0.08 0.07 -0.01 0.02 -0.02 71 13 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 72 1 0.02 -0.24 0.30 0.00 0.03 -0.05 0.00 -0.01 0.01 73 6 0.01 0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 74 8 0.04 0.00 -0.09 -0.01 0.00 0.01 0.00 0.00 0.00 75 8 -0.02 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 76 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.03 -0.08 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 78 1 0.11 0.15 -0.07 -0.01 -0.02 0.01 0.00 0.01 0.00 79 1 -0.03 -0.06 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 986.2398 991.1862 995.8455 Red. masses -- 3.7291 3.0048 2.0369 Frc consts -- 2.1371 1.7393 1.1902 IR Inten -- 4.5119 1.4758 3.8815 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.01 -0.03 -0.04 0.03 -0.03 -0.05 0.04 -0.02 0.02 3 7 -0.08 -0.01 -0.02 0.04 -0.01 -0.01 -0.02 0.00 0.01 4 8 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.02 5 8 0.04 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.04 0.08 7 6 0.00 0.00 0.03 -0.01 0.00 0.05 0.01 -0.02 0.08 8 6 0.01 -0.03 0.10 0.03 -0.06 0.18 -0.07 0.04 0.01 9 1 0.00 -0.03 0.10 0.02 -0.06 0.20 -0.08 0.04 0.01 10 6 -0.04 0.02 0.02 -0.08 0.04 0.04 -0.02 0.01 0.04 11 6 -0.02 0.03 -0.11 -0.05 0.06 -0.19 -0.01 0.01 -0.08 12 1 0.00 0.07 -0.11 -0.04 0.11 -0.19 0.00 0.07 -0.07 13 6 0.00 0.02 0.00 -0.01 0.03 0.01 0.01 0.02 0.02 14 6 0.01 0.00 -0.04 0.00 0.01 -0.08 0.07 -0.03 -0.07 15 1 0.02 0.00 -0.03 0.06 -0.01 -0.01 -0.06 0.06 -0.28 16 1 0.03 0.00 -0.09 0.08 0.00 -0.21 -0.09 0.01 0.20 17 6 0.01 0.01 -0.01 0.02 0.05 0.04 0.02 -0.03 0.02 18 6 0.02 -0.01 0.05 -0.03 0.02 -0.03 -0.07 -0.03 0.00 19 1 0.02 -0.01 -0.02 0.04 -0.03 -0.01 -0.03 0.11 -0.27 20 6 0.05 -0.02 -0.01 0.08 -0.04 -0.03 0.05 -0.04 0.05 21 1 0.05 -0.02 -0.05 0.10 -0.04 -0.07 0.05 0.00 -0.18 22 1 0.10 -0.04 -0.07 0.14 -0.07 -0.09 0.28 -0.08 -0.23 23 1 0.00 -0.01 -0.01 0.06 -0.04 -0.04 -0.28 0.13 0.03 24 6 -0.04 -0.02 0.04 -0.02 -0.03 0.05 -0.06 0.02 -0.05 25 1 0.03 -0.02 -0.14 0.05 -0.02 -0.13 -0.07 0.06 -0.13 26 1 0.10 0.04 0.14 0.15 0.01 0.17 -0.02 0.07 -0.01 27 6 0.04 0.04 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 28 1 0.06 0.07 -0.02 0.03 0.06 -0.06 0.04 0.08 0.00 29 1 0.02 0.00 0.03 -0.01 -0.11 0.07 -0.04 0.01 -0.04 30 6 -0.03 -0.02 0.00 -0.01 0.02 -0.01 -0.04 -0.02 0.00 31 1 -0.04 -0.06 -0.03 0.02 -0.03 0.04 -0.03 -0.10 0.02 32 1 -0.01 0.02 -0.09 -0.04 0.06 -0.14 0.04 0.00 0.00 33 6 0.02 -0.01 0.01 0.01 -0.04 0.01 0.03 0.02 -0.01 34 1 0.00 0.02 -0.01 -0.10 0.00 -0.08 0.09 0.06 0.00 35 1 0.04 0.03 0.06 -0.04 -0.01 0.13 0.03 0.02 0.00 36 1 -0.02 0.08 -0.07 -0.02 0.09 0.01 0.09 -0.05 0.02 37 1 0.07 0.00 0.01 -0.02 0.00 -0.03 -0.11 -0.05 0.02 38 6 -0.05 0.03 0.00 0.04 -0.02 0.00 0.02 0.03 0.01 39 1 -0.15 -0.08 0.13 0.12 0.03 -0.13 0.04 0.00 -0.03 40 1 0.12 0.06 0.05 -0.05 -0.06 -0.07 0.00 0.04 0.02 41 6 0.03 -0.02 -0.04 -0.01 0.05 0.04 0.01 0.00 0.01 42 1 0.14 0.06 -0.08 -0.10 0.00 0.07 -0.10 -0.06 0.05 43 1 -0.10 -0.12 0.04 0.09 0.12 -0.04 0.02 0.01 -0.02 44 6 0.05 -0.01 0.01 -0.05 -0.03 -0.02 0.01 -0.01 -0.03 45 1 0.08 0.19 -0.05 -0.08 -0.16 0.05 -0.02 -0.06 0.03 46 1 -0.09 -0.03 -0.02 0.09 -0.04 -0.01 0.08 0.03 -0.01 47 6 0.04 -0.04 0.03 -0.02 -0.03 0.04 0.02 0.05 -0.03 48 1 -0.12 -0.15 0.18 0.02 0.00 0.02 0.03 0.08 -0.03 49 1 -0.04 0.09 -0.08 -0.02 -0.08 0.06 0.03 0.08 -0.02 50 6 0.02 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.02 51 6 -0.08 0.22 -0.12 0.04 -0.07 0.05 -0.01 -0.01 0.00 52 1 -0.05 0.26 -0.14 0.03 -0.10 0.02 -0.02 -0.01 0.02 53 6 0.12 0.03 0.00 -0.04 0.01 -0.01 0.00 -0.02 0.01 54 6 0.08 -0.20 0.11 -0.07 -0.01 -0.01 0.03 0.07 -0.03 55 1 0.11 -0.21 0.11 -0.07 0.00 0.02 0.02 0.07 -0.05 56 6 0.05 -0.03 0.02 -0.03 0.05 -0.03 0.00 -0.03 0.02 57 6 0.00 -0.03 0.01 -0.02 0.07 -0.03 0.01 -0.04 0.02 58 6 -0.11 -0.05 0.02 0.02 0.06 -0.03 0.02 -0.04 0.02 59 1 -0.21 -0.02 -0.01 0.22 -0.03 0.06 -0.13 0.04 -0.05 60 1 -0.07 -0.01 0.00 -0.22 -0.12 0.05 0.24 0.11 -0.05 61 1 -0.21 -0.02 0.00 0.25 -0.04 0.02 -0.16 0.05 -0.01 62 6 -0.05 0.07 -0.04 0.08 -0.02 0.02 -0.05 -0.02 0.01 63 1 -0.07 -0.02 0.02 0.08 -0.15 0.11 -0.04 0.15 -0.11 64 1 -0.05 -0.04 0.00 0.10 -0.18 0.09 -0.06 0.18 -0.08 65 1 -0.23 0.13 -0.09 -0.11 0.04 -0.04 0.20 -0.10 0.07 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 97 98 99 A A A Frequencies -- 1013.9030 1021.8122 1036.9414 Red. masses -- 2.0127 5.9648 2.6941 Frc consts -- 1.2191 3.6693 1.7067 IR Inten -- 30.3710 23.7961 17.1439 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 2 7 -0.04 0.06 -0.05 0.00 0.01 0.00 -0.06 0.13 0.05 3 7 -0.02 -0.07 0.02 0.00 -0.01 0.00 0.02 0.01 0.02 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.04 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 8 6 0.03 -0.02 0.03 0.00 0.00 0.01 -0.01 -0.01 0.08 9 1 0.03 -0.02 0.04 0.00 0.00 0.01 -0.03 -0.01 0.11 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.03 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.04 12 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 13 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.03 14 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 15 1 0.05 -0.03 0.12 0.01 0.00 0.00 0.03 0.00 -0.05 16 1 0.07 0.00 -0.18 0.01 0.01 -0.02 0.04 0.01 -0.11 17 6 0.09 0.06 0.03 0.00 0.00 0.00 -0.07 -0.08 0.04 18 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.01 0.06 -0.04 -0.04 19 1 0.03 -0.06 0.13 0.00 0.00 0.01 0.02 -0.01 -0.03 20 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.02 0.00 -0.07 21 1 -0.01 0.00 0.09 0.00 0.00 0.01 0.04 -0.03 0.09 22 1 -0.12 0.03 0.10 -0.01 0.00 0.01 -0.13 0.03 0.12 23 1 0.16 -0.08 -0.03 0.02 -0.01 0.00 0.27 -0.13 -0.06 24 6 0.01 -0.04 0.01 0.00 -0.01 -0.01 0.05 -0.11 -0.10 25 1 0.03 -0.03 -0.04 0.00 0.00 -0.01 0.02 -0.07 -0.10 26 1 0.09 -0.05 0.05 0.01 -0.01 0.00 0.07 -0.07 -0.07 27 6 -0.03 -0.04 0.07 0.00 0.00 0.00 -0.01 0.09 -0.08 28 1 -0.08 -0.16 0.00 -0.01 -0.01 0.00 -0.09 -0.05 -0.04 29 1 0.05 -0.07 0.10 0.01 0.01 0.00 0.12 0.24 -0.10 30 6 0.02 0.02 -0.06 0.00 0.00 0.00 0.06 -0.08 0.10 31 1 0.00 0.13 -0.08 0.01 0.01 0.01 0.10 0.06 0.23 32 1 -0.12 0.01 -0.12 0.00 -0.01 0.01 0.00 -0.19 0.32 33 6 -0.03 -0.04 0.04 0.00 0.00 0.00 -0.06 0.07 -0.06 34 1 -0.15 -0.12 0.02 -0.01 -0.01 0.00 0.04 -0.11 0.10 35 1 -0.13 -0.11 0.03 -0.01 -0.01 -0.01 0.19 0.14 -0.26 36 1 0.22 0.10 -0.07 0.01 -0.01 0.01 -0.04 -0.26 0.23 37 1 -0.01 -0.19 -0.12 0.00 -0.02 -0.01 0.14 -0.09 -0.11 38 6 0.05 0.06 0.01 0.00 0.01 0.00 0.03 0.02 -0.01 39 1 0.11 0.01 -0.07 0.01 0.01 0.00 -0.01 0.02 0.04 40 1 0.00 0.13 0.10 0.00 0.02 0.02 0.00 0.08 0.07 41 6 -0.01 0.02 0.05 0.00 0.00 0.00 -0.03 -0.04 0.02 42 1 -0.25 -0.08 0.13 -0.01 -0.01 0.01 -0.10 -0.04 0.04 43 1 0.05 0.03 -0.05 0.01 0.01 0.01 -0.05 -0.07 0.00 44 6 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 0.05 0.02 45 1 -0.07 -0.13 0.08 -0.01 -0.01 0.01 0.01 0.05 0.01 46 1 0.13 0.08 0.02 0.02 0.01 0.00 -0.02 0.09 0.04 47 6 -0.03 0.05 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 48 1 0.06 0.07 -0.12 0.01 0.01 -0.02 0.00 0.00 -0.01 49 1 0.09 0.01 0.14 0.01 -0.01 0.02 -0.03 -0.04 -0.04 50 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.04 0.05 -0.04 0.01 0.01 0.00 0.01 0.01 0.00 53 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.02 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.01 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.18 0.03 -0.05 -0.02 0.00 0.00 -0.01 0.00 -0.01 60 1 0.21 0.10 -0.04 0.02 0.01 0.00 0.02 0.01 0.00 61 1 -0.20 0.04 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 62 6 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.04 0.12 -0.10 0.00 0.01 -0.01 0.00 0.00 0.00 64 1 -0.06 0.16 -0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 65 1 0.16 -0.08 0.06 0.01 -0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.04 -0.08 -0.02 0.00 0.00 0.00 68 1 -0.01 0.01 -0.01 0.22 -0.18 0.35 -0.01 0.01 -0.01 69 1 0.00 0.00 0.00 0.07 0.13 0.06 0.00 0.00 0.00 70 1 0.00 -0.01 0.01 -0.06 0.24 -0.21 0.01 -0.01 0.01 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.03 -0.01 -0.07 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.07 0.21 0.06 0.00 -0.01 0.00 74 8 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 0.00 75 8 -0.01 -0.01 0.00 0.22 0.28 -0.10 0.00 0.00 0.00 76 6 0.01 0.01 0.00 -0.25 -0.35 0.09 0.00 0.01 0.00 77 1 0.00 0.00 0.00 -0.15 -0.25 0.09 0.01 0.01 0.00 78 1 0.01 0.00 0.00 -0.15 -0.23 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.19 -0.20 0.06 0.01 0.01 0.00 100 101 102 A A A Frequencies -- 1043.8758 1046.9649 1048.1048 Red. masses -- 2.4163 1.5184 1.7134 Frc consts -- 1.5513 0.9806 1.1090 IR Inten -- 26.9340 17.2440 9.6220 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.01 0.05 -0.06 0.00 -0.01 0.01 -0.02 -0.02 0.02 3 7 -0.09 0.02 -0.03 0.01 -0.02 -0.01 -0.03 0.01 -0.01 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.05 8 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.06 0.02 0.07 9 1 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.14 0.05 0.17 10 6 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 11 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.09 0.00 0.02 -0.01 0.00 0.00 0.03 -0.05 0.01 13 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.01 -0.04 -0.02 14 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.09 -0.03 -0.03 15 1 0.03 -0.01 0.07 0.00 0.00 0.00 -0.10 0.05 -0.23 16 1 0.04 0.01 -0.07 0.00 0.00 0.00 -0.12 -0.01 0.29 17 6 0.05 -0.02 0.03 -0.01 0.00 0.00 0.01 0.01 -0.03 18 6 -0.05 -0.09 0.05 0.01 0.02 -0.01 -0.01 -0.02 0.02 19 1 0.01 -0.03 0.10 0.00 0.00 0.00 -0.04 0.11 -0.29 20 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.10 21 1 -0.06 0.02 0.03 0.00 0.00 -0.01 0.08 -0.05 0.14 22 1 -0.04 0.01 0.03 0.02 0.00 -0.01 -0.24 0.07 0.20 23 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.39 -0.16 -0.07 24 6 -0.08 -0.05 0.02 0.01 0.01 0.00 0.06 0.05 -0.02 25 1 -0.01 0.01 -0.28 0.00 0.00 0.02 0.00 0.00 0.26 26 1 0.16 0.09 0.21 -0.01 0.00 -0.01 -0.15 -0.09 -0.20 27 6 0.02 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.04 0.05 28 1 0.00 -0.01 0.01 0.01 0.02 0.00 -0.04 -0.10 -0.01 29 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.06 -0.02 0.07 30 6 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.02 -0.07 31 1 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.03 0.08 -0.13 32 1 -0.01 -0.02 -0.01 0.02 0.00 0.02 -0.07 0.02 -0.10 33 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.04 34 1 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.04 35 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 0.01 36 1 0.16 -0.02 -0.03 -0.06 0.00 0.02 0.09 0.06 -0.12 37 1 0.00 -0.17 -0.01 0.02 0.05 0.00 -0.03 0.00 0.04 38 6 -0.04 0.09 0.02 -0.01 -0.02 0.00 -0.01 0.02 0.00 39 1 -0.09 -0.09 0.10 0.00 0.02 0.00 -0.04 0.00 0.05 40 1 0.12 0.14 0.11 -0.03 -0.03 -0.01 0.04 0.01 0.00 41 6 0.06 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 42 1 -0.02 0.03 -0.01 0.05 0.02 -0.02 0.03 0.00 -0.02 43 1 -0.03 -0.12 -0.04 0.02 0.04 0.00 -0.05 -0.05 0.03 44 6 0.02 -0.01 -0.03 -0.01 -0.01 0.01 0.02 0.00 0.00 45 1 -0.03 0.11 0.07 0.00 -0.01 -0.01 0.02 0.07 0.00 46 1 0.08 -0.04 -0.04 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 47 6 0.17 -0.03 0.00 -0.02 -0.01 0.02 0.05 -0.01 0.00 48 1 -0.11 -0.08 0.42 0.01 -0.01 -0.03 -0.04 -0.03 0.11 49 1 -0.07 0.30 -0.33 -0.01 -0.07 0.05 -0.01 0.10 -0.09 50 6 0.01 0.03 0.03 0.00 0.00 -0.02 0.00 0.00 0.01 51 6 -0.04 -0.06 0.02 0.03 0.04 -0.01 -0.02 -0.02 0.00 52 1 -0.12 -0.11 0.09 0.12 0.11 -0.08 -0.04 -0.03 0.03 53 6 -0.06 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.01 0.00 54 6 -0.05 0.03 -0.02 -0.11 0.01 -0.01 -0.02 0.01 -0.01 55 1 -0.06 0.03 -0.03 -0.26 0.04 -0.05 -0.02 0.01 -0.01 56 6 -0.04 0.04 -0.02 -0.03 0.03 -0.02 -0.01 0.01 0.00 57 6 -0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 58 6 0.06 0.01 0.00 0.06 -0.10 0.06 0.02 0.00 0.00 59 1 0.06 0.03 -0.02 -0.25 0.09 -0.13 0.02 0.01 -0.01 60 1 0.12 0.04 -0.02 0.54 0.23 -0.10 0.03 0.01 -0.01 61 1 0.03 0.02 0.00 -0.36 0.09 -0.03 0.01 0.00 0.00 62 6 0.05 -0.02 0.01 0.08 0.03 -0.01 0.02 0.00 0.00 63 1 0.04 -0.07 0.06 0.07 -0.21 0.16 0.01 -0.03 0.03 64 1 0.07 -0.09 0.06 0.08 -0.25 0.10 0.02 -0.05 0.02 65 1 -0.02 0.00 0.00 -0.25 0.13 -0.11 -0.04 0.02 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 103 104 105 A A A Frequencies -- 1050.5847 1063.0349 1070.6640 Red. masses -- 1.7410 2.6815 2.1588 Frc consts -- 1.1322 1.7854 1.4581 IR Inten -- 7.3286 19.1104 3.3305 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.04 -0.01 0.03 0.04 -0.02 -0.03 0.01 0.02 0.02 3 7 -0.02 0.02 0.00 0.03 0.12 0.08 0.00 0.04 0.02 4 8 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.04 -0.02 0.01 -0.05 0.04 -0.06 0.14 7 6 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.01 0.08 8 6 0.04 -0.02 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 9 1 0.12 -0.03 -0.11 -0.03 0.00 0.02 0.05 0.02 -0.04 10 6 -0.02 0.00 0.02 0.01 -0.01 0.00 0.03 0.00 -0.01 11 6 -0.05 0.06 -0.03 0.01 -0.01 0.01 0.04 -0.02 -0.01 12 1 -0.20 0.03 -0.06 0.06 -0.02 0.02 0.05 0.00 0.00 13 6 -0.03 -0.05 -0.01 -0.01 0.03 -0.01 0.06 -0.03 0.06 14 6 -0.05 0.03 -0.01 0.02 -0.02 0.03 -0.08 0.04 -0.09 15 1 0.06 -0.04 0.14 -0.05 0.01 -0.05 0.16 -0.02 0.09 16 1 0.09 0.00 -0.24 -0.06 -0.01 0.18 0.20 0.04 -0.49 17 6 -0.01 0.00 -0.02 -0.01 0.01 0.03 0.04 -0.01 -0.01 18 6 0.02 -0.05 0.00 -0.03 -0.04 0.02 -0.05 0.02 0.03 19 1 0.04 -0.08 0.12 -0.02 0.04 -0.05 0.06 -0.11 0.22 20 6 0.04 -0.03 0.07 -0.01 0.01 0.00 -0.04 0.02 -0.04 21 1 0.02 0.01 -0.17 -0.02 0.01 0.01 0.03 -0.01 0.10 22 1 0.27 -0.07 -0.21 0.00 -0.01 0.00 -0.20 0.09 0.15 23 1 -0.31 0.14 0.06 -0.02 0.00 0.00 0.18 -0.06 -0.02 24 6 0.11 0.04 -0.05 -0.05 -0.01 0.06 -0.06 0.05 -0.10 25 1 0.04 -0.05 0.34 0.00 0.02 -0.13 -0.12 0.10 -0.06 26 1 -0.17 -0.15 -0.28 0.11 0.04 0.17 -0.14 0.09 -0.14 27 6 -0.03 -0.01 0.05 -0.01 0.00 0.02 0.01 -0.05 -0.01 28 1 -0.07 -0.12 -0.06 0.03 0.05 -0.05 0.00 -0.03 0.12 29 1 0.13 0.02 0.08 -0.02 -0.10 0.06 -0.08 0.01 -0.07 30 6 0.02 0.00 -0.06 0.00 0.00 -0.02 -0.05 0.02 -0.02 31 1 0.01 0.15 -0.07 0.03 0.01 0.07 -0.10 -0.08 -0.16 32 1 -0.12 -0.03 -0.06 -0.07 0.03 -0.12 0.10 0.05 0.01 33 6 -0.01 0.03 0.03 0.01 0.01 0.00 0.05 -0.02 0.01 34 1 -0.04 -0.09 0.08 -0.09 -0.06 -0.02 0.17 0.17 -0.03 35 1 0.09 0.05 -0.07 0.08 0.06 0.03 -0.13 -0.10 0.08 36 1 0.09 0.02 -0.09 0.05 0.04 -0.03 0.06 -0.04 0.02 37 1 0.03 -0.05 -0.01 -0.07 -0.12 0.02 -0.15 0.08 0.12 38 6 0.02 0.03 -0.01 0.12 0.00 -0.09 0.01 -0.02 0.00 39 1 -0.03 0.00 0.06 0.12 -0.09 -0.10 0.02 0.02 -0.01 40 1 0.06 0.04 0.02 0.17 -0.02 -0.12 0.01 -0.09 -0.10 41 6 -0.02 -0.04 0.01 -0.12 -0.12 0.07 -0.02 0.00 -0.01 42 1 -0.05 -0.04 0.01 -0.39 -0.22 0.16 0.02 -0.04 -0.01 43 1 -0.09 -0.10 0.03 -0.21 -0.22 0.03 -0.04 0.00 0.04 44 6 0.02 0.03 0.01 0.07 0.11 0.00 0.03 -0.01 0.00 45 1 0.03 0.09 0.00 0.07 0.02 -0.01 0.05 -0.01 -0.04 46 1 -0.01 0.03 0.00 0.06 0.16 0.02 -0.02 -0.01 -0.01 47 6 0.04 -0.02 -0.02 -0.05 -0.02 -0.12 -0.01 0.02 -0.04 48 1 -0.04 -0.03 0.10 -0.03 0.00 -0.12 0.01 0.03 -0.07 49 1 -0.01 0.09 -0.10 0.03 0.02 -0.07 0.03 0.04 -0.01 50 6 0.00 0.00 0.02 -0.01 -0.04 0.05 0.00 -0.03 0.03 51 6 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 52 1 -0.04 -0.02 0.03 0.00 0.05 0.02 -0.01 0.01 0.01 53 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 54 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 55 1 -0.02 0.01 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 56 6 0.00 0.01 0.00 0.03 -0.01 0.01 0.02 -0.01 0.01 57 6 0.00 0.00 0.00 0.02 -0.07 0.03 0.02 -0.04 0.02 58 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 59 1 0.02 0.00 0.00 0.04 0.00 0.00 0.03 -0.01 0.01 60 1 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.01 0.01 61 1 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 62 6 0.01 0.00 0.00 0.02 0.07 -0.04 0.01 0.04 -0.02 63 1 0.00 -0.03 0.03 -0.01 -0.12 0.11 0.00 -0.06 0.06 64 1 0.02 -0.04 0.02 0.02 -0.16 0.05 0.01 -0.09 0.02 65 1 -0.04 0.02 -0.01 -0.29 0.17 -0.12 -0.17 0.10 -0.07 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 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 0.00 106 107 108 A A A Frequencies -- 1080.2462 1081.7764 1083.2897 Red. masses -- 1.5716 2.0301 1.5347 Frc consts -- 1.0805 1.3997 1.0611 IR Inten -- 2.6209 23.9681 5.2995 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.01 0.03 0.01 -0.02 0.08 0.02 -0.01 0.01 0.00 3 7 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 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.02 7 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.01 8 6 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 -0.03 -0.01 9 1 -0.01 -0.01 0.00 -0.03 -0.05 0.01 0.08 0.10 0.02 10 6 -0.01 -0.01 0.00 -0.04 -0.04 -0.01 0.06 0.10 0.02 11 6 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.02 -0.01 12 1 -0.02 0.00 -0.01 -0.06 -0.03 -0.02 0.05 0.13 0.02 13 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 14 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.01 0.01 15 1 -0.01 0.00 -0.01 -0.02 0.01 -0.05 0.01 0.01 -0.04 16 1 -0.02 0.00 0.05 -0.04 0.00 0.12 -0.01 0.02 0.05 17 6 0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.00 0.00 18 6 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 0.00 19 1 -0.01 0.01 -0.02 -0.02 0.03 -0.02 -0.01 0.02 0.04 20 6 0.01 0.01 0.01 0.05 0.04 0.02 -0.07 -0.12 -0.01 21 1 -0.05 0.01 0.00 -0.27 0.08 0.05 0.59 -0.16 -0.22 22 1 0.05 -0.05 -0.03 0.18 -0.21 -0.11 -0.20 0.37 0.08 23 1 -0.02 -0.02 -0.01 -0.03 -0.12 -0.08 -0.10 0.33 0.19 24 6 0.02 -0.03 0.00 0.04 -0.07 -0.01 0.01 -0.02 0.01 25 1 0.01 -0.02 -0.01 0.03 -0.04 -0.03 0.02 -0.02 -0.01 26 1 0.04 -0.02 0.01 0.09 -0.06 0.03 0.03 -0.02 0.03 27 6 -0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 28 1 -0.03 -0.04 0.01 -0.08 -0.11 0.02 -0.01 -0.02 -0.01 29 1 0.02 0.02 -0.01 0.04 0.06 -0.02 0.02 0.01 0.00 30 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 31 1 0.00 0.01 -0.01 -0.02 0.03 -0.05 0.01 0.02 0.01 32 1 0.00 -0.02 0.03 0.01 -0.04 0.08 -0.01 -0.02 0.02 33 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 34 1 0.01 0.00 0.01 0.05 0.01 0.03 -0.01 -0.02 0.01 35 1 -0.04 -0.04 -0.02 -0.13 -0.11 -0.03 -0.01 -0.01 -0.02 36 1 0.05 -0.02 0.00 0.15 -0.05 -0.01 0.03 0.00 -0.01 37 1 -0.03 0.00 0.02 -0.10 0.03 0.07 -0.01 -0.02 0.00 38 6 -0.02 0.00 0.02 -0.04 0.00 0.04 -0.02 0.01 0.01 39 1 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.01 -0.01 0.01 40 1 -0.03 0.01 0.02 -0.07 0.00 0.03 -0.02 0.02 0.04 41 6 0.02 0.02 -0.01 0.04 0.04 -0.03 0.02 0.01 -0.01 42 1 0.05 0.02 -0.02 0.13 0.04 -0.06 0.03 0.02 -0.01 43 1 0.04 0.04 -0.01 0.08 0.09 -0.01 0.04 0.03 -0.02 44 6 -0.01 -0.02 0.00 -0.01 -0.05 -0.01 -0.01 -0.02 -0.01 45 1 -0.01 -0.02 0.00 -0.01 -0.05 -0.02 -0.02 -0.02 0.01 46 1 0.00 -0.03 -0.01 -0.01 -0.08 -0.02 0.01 -0.02 -0.01 47 6 0.00 0.04 -0.01 0.00 0.08 -0.03 0.00 0.03 -0.01 48 1 0.03 0.06 -0.04 0.08 0.14 -0.11 0.03 0.06 -0.04 49 1 0.02 0.03 0.01 0.06 0.07 0.02 0.02 0.02 0.01 50 6 0.00 -0.02 0.01 -0.01 -0.05 0.04 0.00 -0.02 0.01 51 6 -0.01 -0.02 -0.03 -0.03 -0.01 0.02 -0.01 0.00 0.00 52 1 -0.02 0.06 0.13 -0.04 -0.06 -0.05 -0.02 -0.02 -0.01 53 6 -0.02 0.05 0.11 -0.01 -0.03 -0.05 0.00 -0.01 -0.01 54 6 0.00 -0.01 -0.03 0.00 0.02 0.01 0.00 0.01 0.01 55 1 -0.05 0.06 0.08 -0.03 -0.03 -0.10 -0.01 -0.03 -0.07 56 6 0.02 -0.02 0.00 0.04 -0.05 0.00 0.02 -0.03 -0.03 57 6 0.01 -0.04 0.03 0.03 -0.09 0.05 0.01 -0.03 0.02 58 6 0.02 -0.06 -0.13 0.00 0.06 0.05 0.00 0.02 0.01 59 1 -0.53 -0.15 0.22 0.37 0.06 -0.08 0.09 0.01 -0.01 60 1 0.00 0.13 0.25 -0.12 -0.12 -0.10 -0.04 -0.03 -0.02 61 1 0.52 0.31 0.08 -0.14 -0.17 -0.04 -0.01 -0.04 -0.01 62 6 0.01 0.04 0.00 0.00 0.09 -0.01 0.00 0.05 0.03 63 1 0.07 -0.10 0.06 0.08 -0.17 0.10 0.16 -0.16 0.05 64 1 -0.06 -0.04 -0.04 -0.10 -0.09 -0.04 -0.15 0.02 -0.11 65 1 -0.13 0.06 -0.10 -0.28 0.14 -0.18 -0.10 0.01 -0.14 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 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 109 110 111 A A A Frequencies -- 1084.0245 1085.0685 1090.0122 Red. masses -- 1.5532 1.5015 2.0948 Frc consts -- 1.0754 1.0416 1.4664 IR Inten -- 3.1391 2.3208 18.0921 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 0.12 0.06 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 0.02 0.02 0.02 0.02 -0.01 0.02 -0.03 7 6 -0.01 -0.01 0.01 -0.07 -0.11 -0.02 -0.01 -0.02 -0.02 8 6 0.00 0.01 0.00 0.02 0.03 0.00 0.01 -0.01 0.01 9 1 -0.03 -0.04 -0.01 -0.07 -0.14 -0.04 0.01 -0.02 0.00 10 6 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 0.02 0.00 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 12 1 0.00 -0.04 0.00 0.01 0.02 0.00 -0.02 0.06 0.00 13 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.03 -0.01 14 6 0.00 0.02 -0.01 0.06 0.13 0.02 0.02 0.01 0.02 15 1 -0.02 -0.02 0.07 -0.27 -0.17 0.57 -0.06 -0.02 0.07 16 1 0.00 -0.02 -0.06 -0.12 -0.26 -0.12 -0.05 -0.04 0.07 17 6 -0.02 0.00 0.01 0.00 0.00 0.01 0.07 0.03 -0.04 18 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.00 19 1 0.02 -0.03 -0.05 0.12 -0.17 -0.57 0.01 -0.01 -0.10 20 6 0.01 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 21 1 -0.15 0.04 0.07 0.06 -0.02 -0.01 0.08 -0.02 -0.07 22 1 0.03 -0.09 0.00 -0.03 0.04 0.02 0.04 0.02 -0.04 23 1 0.05 -0.09 -0.05 0.00 0.03 0.02 -0.07 0.06 0.03 24 6 -0.02 0.03 0.00 -0.01 0.01 -0.01 0.03 -0.10 -0.02 25 1 -0.01 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.12 26 1 -0.04 0.02 -0.02 -0.01 0.01 -0.01 0.15 -0.04 0.07 27 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 -0.07 -0.02 28 1 0.03 0.03 -0.01 0.01 0.01 0.01 -0.09 -0.12 0.07 29 1 -0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.05 30 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 31 1 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.05 0.00 -0.11 32 1 0.00 0.01 -0.03 0.01 0.00 0.01 0.07 0.00 0.09 33 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.05 0.02 34 1 -0.01 0.00 -0.01 0.01 0.01 0.00 0.08 0.09 -0.01 35 1 0.05 0.04 0.01 -0.01 -0.01 0.00 -0.25 -0.19 0.06 36 1 -0.05 0.01 0.00 -0.01 0.00 0.01 0.17 -0.06 0.02 37 1 0.03 -0.02 -0.02 0.01 -0.03 -0.01 -0.19 0.28 0.17 38 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.06 -0.05 0.00 39 1 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.03 0.18 0.06 40 1 0.03 0.01 -0.01 0.00 0.02 0.02 0.00 -0.21 -0.24 41 6 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.08 -0.03 -0.03 42 1 -0.04 -0.01 0.02 -0.01 0.01 0.01 0.10 -0.12 -0.05 43 1 -0.03 -0.03 0.00 0.03 0.01 -0.02 -0.20 -0.05 0.18 44 6 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.06 0.02 0.05 45 1 0.00 0.02 0.01 -0.02 -0.02 0.01 0.15 0.14 -0.12 46 1 0.01 0.03 0.01 0.02 -0.01 -0.01 -0.17 0.05 0.03 47 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.07 0.01 48 1 -0.03 -0.04 0.04 0.02 0.03 -0.02 -0.10 -0.16 0.08 49 1 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.02 -0.03 50 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 0.03 -0.02 51 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 52 1 0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 54 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 55 1 0.03 -0.09 -0.15 -0.01 0.01 0.01 0.04 -0.02 0.00 56 6 0.00 -0.05 -0.12 0.01 0.00 0.01 -0.03 0.02 -0.03 57 6 -0.01 0.04 0.01 0.01 -0.02 0.01 -0.02 0.06 -0.03 58 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 59 1 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 60 1 0.02 0.01 0.00 -0.02 -0.01 0.00 0.06 0.03 0.00 61 1 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.04 0.02 0.00 62 6 -0.01 0.05 0.14 0.00 0.01 -0.02 0.00 -0.04 0.03 63 1 0.49 -0.34 0.04 -0.04 0.01 0.01 0.05 0.02 -0.04 64 1 -0.44 0.22 -0.36 0.03 -0.04 0.03 -0.03 0.08 -0.04 65 1 0.10 -0.18 -0.23 -0.05 0.04 0.00 0.17 -0.11 0.06 66 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 68 1 -0.01 0.01 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 69 1 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 70 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 -0.01 0.01 -0.02 -0.04 0.02 0.00 -0.01 0.01 73 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 78 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1093.9606 1110.4171 1116.2327 Red. masses -- 1.7524 2.0937 2.4140 Frc consts -- 1.2357 1.5210 1.7721 IR Inten -- 28.0871 13.9836 38.8494 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 -0.09 -0.04 0.00 -0.09 0.08 -0.07 3 7 0.00 0.00 0.00 -0.04 -0.02 0.03 0.04 0.12 0.08 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.03 7 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 9 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.02 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 12 1 0.00 0.00 0.00 -0.07 0.00 -0.01 -0.04 0.01 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.02 -0.01 -0.01 14 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 15 1 -0.04 -0.02 0.07 0.00 0.01 -0.04 -0.01 0.01 -0.02 16 1 -0.01 -0.03 -0.01 -0.01 0.01 0.04 -0.02 0.00 0.07 17 6 0.00 0.00 0.00 0.08 0.10 -0.02 0.01 -0.08 0.06 18 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.01 0.02 0.08 19 1 0.01 -0.02 -0.07 -0.01 0.02 0.01 -0.01 0.02 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 21 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 -0.03 22 1 0.00 0.00 0.00 0.03 -0.01 -0.02 0.03 0.00 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 24 6 0.00 0.00 0.00 0.06 0.03 0.00 0.05 -0.02 0.01 25 1 0.00 0.00 -0.01 0.11 -0.12 0.21 0.09 -0.11 0.07 26 1 0.00 0.00 0.00 -0.14 -0.03 -0.14 0.03 -0.08 -0.02 27 6 0.00 0.00 0.00 0.08 0.06 -0.08 0.05 -0.03 0.04 28 1 0.00 0.00 0.00 0.07 0.11 0.11 -0.07 -0.20 0.18 29 1 0.00 -0.01 0.00 -0.07 0.17 -0.18 0.02 0.11 -0.03 30 6 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.08 0.01 -0.05 31 1 0.00 0.00 0.00 -0.01 -0.16 0.10 -0.19 -0.02 -0.34 32 1 0.00 0.00 -0.01 0.19 -0.03 0.27 0.08 0.02 0.01 33 6 0.00 0.00 0.00 -0.03 -0.09 -0.06 0.09 0.04 0.01 34 1 0.00 0.00 0.00 0.02 0.08 -0.12 0.33 0.25 0.02 35 1 0.01 0.01 0.00 -0.45 -0.31 0.03 0.07 0.05 0.07 36 1 0.00 -0.01 0.00 -0.03 0.21 -0.09 -0.14 -0.17 0.22 37 1 0.00 -0.01 0.00 -0.04 -0.07 0.04 0.01 -0.16 0.02 38 6 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.05 -0.01 -0.03 39 1 0.00 0.00 0.00 0.02 -0.14 -0.09 -0.01 -0.20 -0.11 40 1 -0.01 0.00 0.00 0.11 -0.01 -0.06 0.02 0.03 0.05 41 6 0.00 0.00 0.00 0.00 -0.02 0.06 0.06 0.01 0.03 42 1 0.00 0.00 0.00 -0.19 0.01 0.10 -0.08 0.08 0.04 43 1 0.00 0.00 0.00 -0.02 -0.09 -0.07 0.16 0.02 -0.16 44 6 0.00 0.00 0.00 0.02 0.01 -0.05 -0.01 -0.04 -0.07 45 1 0.00 -0.01 0.01 -0.05 -0.03 0.08 -0.08 -0.19 0.06 46 1 0.01 0.00 0.00 0.13 0.05 -0.02 0.20 -0.10 -0.08 47 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 -0.08 -0.04 48 1 0.00 0.00 0.00 -0.04 -0.03 0.05 -0.06 -0.08 -0.05 49 1 0.00 -0.01 0.00 0.03 0.10 -0.03 -0.05 -0.13 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 51 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.02 -0.01 52 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.07 0.06 -0.02 53 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 55 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 59 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 -0.01 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 61 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 63 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 -0.03 64 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 65 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.09 -0.06 0.04 66 6 0.13 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 67 6 -0.08 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.36 -0.32 0.39 0.01 -0.01 0.01 -0.01 0.01 -0.01 69 1 0.02 0.31 -0.13 0.00 0.01 -0.01 0.00 0.00 -0.01 70 1 0.09 0.22 -0.20 0.01 0.00 0.00 0.00 -0.01 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.20 0.45 -0.22 0.01 0.01 -0.01 0.00 -0.01 0.01 73 6 -0.11 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 75 8 -0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.03 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.07 -0.08 0.04 0.00 -0.01 0.00 0.01 0.00 0.00 79 1 0.06 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1132.3602 1134.0164 1149.2690 Red. masses -- 2.4461 2.4294 3.0242 Frc consts -- 1.8479 1.8407 2.3535 IR Inten -- 24.1018 11.8791 8.3311 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.02 0.03 -0.01 0.05 0.00 0.00 0.00 2 7 0.04 -0.03 0.04 0.01 -0.01 0.01 0.11 0.06 0.15 3 7 0.06 0.17 0.07 0.02 0.06 0.03 0.02 -0.03 -0.04 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 7 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.02 -0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 0.04 0.01 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 14 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 1 0.01 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 -0.02 17 6 0.06 0.02 -0.07 0.02 0.00 -0.02 -0.08 0.06 -0.16 18 6 -0.03 -0.06 0.04 -0.01 -0.02 0.01 0.10 -0.02 0.10 19 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 23 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.04 25 1 -0.07 0.08 -0.05 -0.02 0.02 -0.01 -0.13 0.14 -0.14 26 1 -0.02 0.04 0.00 -0.01 0.01 -0.01 0.07 0.03 0.04 27 6 -0.05 0.04 -0.01 -0.01 0.02 0.00 -0.08 -0.09 -0.02 28 1 0.00 0.07 -0.19 0.00 0.03 -0.06 -0.06 -0.04 0.01 29 1 0.11 0.00 0.06 0.03 0.00 0.02 0.00 -0.03 -0.02 30 6 0.07 -0.04 0.01 0.02 -0.02 0.00 0.02 0.06 -0.01 31 1 0.16 0.09 0.25 0.05 0.03 0.08 -0.03 0.03 -0.14 32 1 -0.13 -0.11 0.05 -0.04 -0.04 0.02 0.05 0.07 -0.01 33 6 -0.08 0.00 0.01 -0.02 0.00 0.00 0.00 -0.07 0.04 34 1 -0.18 -0.22 0.08 -0.05 -0.07 0.03 -0.05 0.04 -0.06 35 1 -0.16 -0.14 -0.17 -0.05 -0.04 -0.06 0.05 0.03 0.16 36 1 0.26 0.14 -0.28 0.08 0.04 -0.08 -0.21 0.01 -0.04 37 1 -0.17 -0.10 0.13 -0.05 -0.03 0.03 -0.04 -0.11 0.16 38 6 -0.04 0.01 0.03 -0.01 0.00 0.01 -0.07 0.04 -0.10 39 1 -0.04 -0.01 0.03 -0.01 0.00 0.00 -0.16 -0.28 0.01 40 1 -0.06 0.05 0.09 -0.03 0.01 0.03 0.25 0.10 0.03 41 6 0.05 0.02 -0.03 0.02 0.01 -0.01 0.06 -0.05 0.09 42 1 0.12 0.05 -0.06 0.04 0.01 -0.02 -0.14 0.24 0.06 43 1 0.12 0.08 -0.05 0.04 0.03 -0.02 0.02 -0.23 -0.20 44 6 -0.01 -0.06 -0.02 0.00 -0.02 -0.01 -0.07 0.06 -0.07 45 1 -0.02 -0.12 -0.02 -0.01 -0.06 0.00 -0.24 0.04 0.26 46 1 0.08 -0.23 -0.10 0.02 -0.07 -0.03 0.30 -0.05 -0.08 47 6 -0.09 -0.08 -0.05 -0.03 -0.03 -0.02 0.00 0.02 0.03 48 1 -0.10 -0.13 -0.07 -0.03 -0.04 -0.02 0.05 0.05 0.00 49 1 0.01 -0.06 0.02 0.00 -0.01 0.01 -0.06 -0.11 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 51 6 0.02 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 52 1 0.08 0.08 -0.02 0.03 0.03 -0.01 0.02 0.01 -0.02 53 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 0.03 -0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 56 6 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 57 6 0.00 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 58 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 60 1 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 61 1 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 62 6 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 63 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 64 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 65 1 0.08 -0.05 0.03 0.03 -0.02 0.01 0.01 0.00 0.01 66 6 0.05 -0.05 0.05 -0.16 0.17 -0.13 -0.01 0.01 0.00 67 6 -0.04 0.05 0.00 0.13 -0.14 -0.02 0.00 0.00 0.00 68 1 0.02 -0.02 -0.09 -0.09 0.08 0.26 0.00 0.00 0.01 69 1 -0.09 0.09 -0.18 0.29 -0.30 0.58 0.01 -0.01 0.02 70 1 0.08 -0.06 0.05 -0.26 0.20 -0.15 -0.01 0.01 -0.01 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.02 -0.08 0.01 -0.09 0.22 0.01 -0.01 0.00 0.00 73 6 -0.01 0.01 -0.01 0.04 -0.03 0.02 0.00 0.00 0.00 74 8 0.01 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 75 8 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 76 6 0.00 0.00 0.01 0.02 0.01 -0.02 0.00 0.00 0.00 77 1 0.00 -0.01 -0.01 0.00 0.04 0.01 0.01 0.00 0.00 78 1 0.02 0.02 -0.01 -0.05 -0.06 0.03 0.00 0.00 0.00 79 1 -0.01 -0.02 0.00 0.04 0.06 0.01 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1164.5451 1189.5482 1192.9651 Red. masses -- 4.0665 2.0359 1.2871 Frc consts -- 3.2492 1.6973 1.0792 IR Inten -- 34.3239 8.4129 1.8217 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.06 0.01 0.04 0.01 -0.03 -0.05 0.00 0.00 0.00 3 7 -0.19 -0.03 0.23 0.01 -0.07 -0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.01 0.00 -0.02 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 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.02 0.00 0.00 0.07 -0.04 0.01 0.01 0.00 0.00 13 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 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 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.00 17 6 -0.04 -0.03 -0.06 0.07 -0.09 0.02 0.01 -0.01 0.00 18 6 0.14 0.18 -0.09 -0.03 0.12 0.06 0.00 0.01 0.01 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 25 1 -0.08 0.09 -0.07 -0.06 0.07 -0.04 -0.01 0.01 0.00 26 1 0.04 0.01 0.03 0.04 -0.03 0.03 0.00 0.00 0.00 27 6 -0.05 -0.01 0.01 -0.05 0.07 0.06 0.00 0.01 0.01 28 1 -0.04 -0.01 -0.07 -0.07 -0.04 -0.22 -0.01 0.00 -0.02 29 1 0.04 -0.04 0.05 0.24 0.08 0.15 0.02 0.01 0.01 30 6 0.03 0.00 -0.02 0.05 -0.09 -0.07 0.00 -0.01 -0.01 31 1 0.02 0.10 -0.03 0.07 0.20 0.04 0.01 0.02 0.00 32 1 -0.05 -0.02 0.00 -0.14 -0.24 0.17 -0.01 -0.02 0.02 33 6 -0.03 0.01 0.02 -0.01 0.08 0.03 0.00 0.01 0.00 34 1 -0.05 -0.06 0.06 0.25 0.07 0.20 0.02 0.01 0.02 35 1 0.14 0.09 -0.03 -0.27 -0.22 -0.25 -0.02 -0.02 -0.02 36 1 -0.11 -0.02 -0.03 -0.02 0.00 -0.04 0.00 0.00 0.00 37 1 0.21 0.16 -0.13 -0.11 0.27 0.16 -0.01 0.02 0.01 38 6 -0.03 -0.12 -0.04 -0.03 -0.02 -0.06 0.00 0.00 -0.01 39 1 0.08 -0.08 -0.20 -0.03 -0.14 -0.07 0.00 -0.01 -0.01 40 1 -0.19 -0.04 0.06 0.14 -0.11 -0.18 0.01 -0.01 -0.02 41 6 -0.01 0.10 0.06 0.01 -0.03 0.05 0.00 0.00 0.01 42 1 -0.05 0.07 0.08 -0.08 0.08 0.04 -0.01 0.01 0.01 43 1 0.03 0.11 -0.02 -0.02 -0.12 -0.07 0.00 -0.01 -0.01 44 6 0.13 -0.13 -0.13 -0.02 0.04 -0.02 0.00 0.00 0.00 45 1 0.09 -0.26 -0.07 -0.07 0.01 0.08 -0.01 0.00 0.01 46 1 0.07 0.18 0.02 0.06 0.17 0.05 0.01 0.01 0.00 47 6 0.04 -0.03 -0.07 0.01 0.02 0.03 0.00 0.00 0.00 48 1 -0.17 -0.20 0.09 0.06 0.07 0.00 0.01 0.01 0.00 49 1 0.17 0.41 -0.11 -0.04 -0.07 0.03 0.00 -0.01 0.00 50 6 0.02 0.03 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 51 6 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 52 1 -0.11 -0.05 0.07 0.03 0.01 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.01 0.00 0.00 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 69 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 70 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.03 -0.02 76 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.11 -0.07 0.04 77 1 0.00 0.00 0.00 0.07 0.06 -0.02 -0.50 -0.39 0.15 78 1 0.01 0.00 0.00 0.04 -0.03 0.02 -0.24 0.16 -0.10 79 1 0.00 0.00 0.00 -0.04 -0.08 0.04 0.25 0.57 -0.25 121 122 123 A A A Frequencies -- 1202.0675 1213.6289 1233.1133 Red. masses -- 1.6344 1.6141 1.4974 Frc consts -- 1.3915 1.4007 1.3415 IR Inten -- 34.4771 31.6191 8.9345 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 2 7 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 7 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.04 -0.02 -0.02 0.00 0.00 0.00 5 8 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.03 -0.09 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.03 -0.03 0.05 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 -0.37 0.08 0.56 0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.11 -0.05 -0.06 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.52 0.32 -0.14 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.03 -0.03 0.08 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.05 0.00 0.14 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.02 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 0.03 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.08 0.03 0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.08 0.03 0.06 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.11 0.05 0.03 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.07 0.07 -0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.09 0.06 -0.07 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 29 1 -0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 30 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 32 1 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 35 1 0.02 0.01 0.01 -0.03 -0.02 -0.02 0.00 0.00 0.00 36 1 0.01 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 37 1 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 46 1 -0.01 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 47 6 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.07 0.12 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.03 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.04 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.40 0.44 -0.21 0.01 0.01 0.00 0.00 0.00 0.00 53 6 -0.14 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.63 -0.19 0.15 0.01 0.00 0.00 0.00 0.00 0.00 56 6 -0.03 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.12 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.11 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.03 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 70 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.17 0.08 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.06 0.02 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 75 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.09 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.14 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.40 0.16 78 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.41 -0.56 0.21 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.30 0.24 124 125 126 A A A Frequencies -- 1240.7631 1244.9587 1259.9600 Red. masses -- 3.9156 1.2859 1.3040 Frc consts -- 3.5516 1.1743 1.2196 IR Inten -- 281.0596 1.7457 5.7148 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.13 0.24 0.00 0.00 -0.01 0.00 -0.01 -0.01 2 7 0.00 0.01 0.00 -0.03 0.02 -0.02 -0.02 0.03 0.01 3 7 0.01 0.02 -0.01 0.01 -0.02 0.05 0.01 0.01 -0.04 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 -0.01 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 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.01 0.05 0.00 0.00 0.00 0.02 0.00 -0.02 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.07 0.04 0.00 13 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 14 6 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 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.03 -0.03 0.03 0.03 -0.04 -0.03 18 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.03 0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 25 1 0.03 -0.03 0.00 0.09 -0.11 0.03 0.06 -0.08 0.01 26 1 -0.03 0.03 -0.01 -0.05 0.06 -0.01 -0.07 0.10 -0.02 27 6 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.03 -0.03 -0.02 28 1 0.01 0.01 0.02 0.06 0.03 0.09 0.03 0.00 0.10 29 1 -0.05 -0.04 -0.01 -0.14 -0.08 -0.05 -0.11 -0.04 -0.06 30 6 0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 31 1 0.01 -0.02 0.03 0.08 -0.13 0.23 0.09 -0.12 0.24 32 1 -0.01 0.03 -0.05 -0.06 0.10 -0.24 -0.08 0.11 -0.26 33 6 -0.01 0.00 0.00 -0.02 0.02 0.01 -0.03 0.01 0.02 34 1 -0.05 -0.04 -0.01 -0.16 -0.14 0.02 -0.15 -0.12 0.02 35 1 0.05 0.03 0.00 0.11 0.08 -0.03 0.12 0.08 -0.04 36 1 0.06 -0.03 0.00 0.24 -0.11 0.03 0.13 -0.05 -0.05 37 1 -0.03 0.01 0.02 -0.13 0.24 0.12 0.07 0.12 0.00 38 6 -0.01 0.01 0.01 0.00 -0.02 0.01 -0.07 0.03 -0.01 39 1 -0.03 0.00 0.03 -0.08 0.13 0.15 -0.07 -0.12 -0.02 40 1 0.05 -0.05 -0.07 0.04 -0.08 -0.10 0.22 -0.16 -0.25 41 6 0.02 0.00 0.01 0.01 -0.02 0.03 0.06 0.00 0.01 42 1 -0.01 0.02 0.01 0.26 0.33 -0.12 -0.29 -0.17 0.14 43 1 -0.01 -0.04 -0.02 -0.24 -0.26 0.06 0.18 0.06 -0.12 44 6 -0.01 -0.01 0.00 -0.03 0.03 -0.07 0.00 -0.04 0.03 45 1 -0.01 -0.06 0.00 -0.17 0.07 0.19 0.09 -0.20 -0.15 46 1 -0.03 0.08 0.04 0.23 -0.08 -0.10 -0.20 0.36 0.21 47 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 48 1 0.00 -0.01 0.00 0.05 0.09 0.01 -0.04 -0.09 -0.04 49 1 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.01 0.01 0.03 50 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 51 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 52 1 0.03 0.02 -0.01 0.06 0.04 -0.01 -0.04 -0.03 0.01 53 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 -0.01 0.00 0.00 60 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 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 -0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 -0.20 -0.32 0.00 0.01 0.01 0.00 0.01 0.02 67 6 0.03 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 -0.24 0.00 0.00 0.01 0.00 0.00 0.02 69 1 -0.09 -0.13 -0.11 0.00 0.00 0.01 0.00 0.01 0.00 70 1 0.14 -0.22 0.19 -0.01 0.01 -0.01 0.00 0.01 -0.01 71 13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.15 -0.13 -0.66 0.00 0.01 0.02 0.01 0.00 0.06 73 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.02 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.02 0.09 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 78 1 -0.07 -0.09 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 79 1 0.05 0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1264.9402 1275.9937 1282.8885 Red. masses -- 1.3525 1.3979 1.3561 Frc consts -- 1.2751 1.3410 1.3150 IR Inten -- 1.9407 16.8210 2.9807 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.04 0.01 -0.01 0.01 -0.01 0.00 0.02 -0.01 3 7 -0.01 -0.01 -0.02 0.01 -0.03 -0.05 -0.04 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 -0.02 0.03 -0.01 -0.04 0.10 -0.03 -0.12 10 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.02 12 1 0.00 0.00 0.00 -0.13 0.07 0.00 -0.21 0.12 0.00 13 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.04 -0.03 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 -0.06 -0.02 0.00 0.07 -0.01 -0.01 0.03 0.00 -0.02 18 6 0.03 0.00 0.03 0.01 0.03 0.07 0.00 0.02 0.03 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 22 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 24 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 25 1 -0.03 0.04 -0.01 0.13 -0.16 0.00 0.10 -0.13 -0.02 26 1 0.03 -0.03 0.00 -0.13 0.19 0.00 -0.15 0.22 0.00 27 6 0.05 -0.05 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 28 1 0.04 -0.03 0.15 0.03 0.07 -0.04 0.05 0.09 -0.03 29 1 -0.01 0.11 -0.09 -0.09 -0.15 0.04 -0.07 -0.11 0.03 30 6 -0.04 0.00 -0.06 0.02 -0.01 0.02 0.02 -0.01 0.00 31 1 0.21 -0.21 0.55 -0.05 0.07 -0.15 0.00 0.04 -0.03 32 1 -0.10 0.06 -0.25 -0.03 0.01 -0.04 -0.05 0.00 -0.06 33 6 0.04 0.06 0.04 -0.04 -0.01 0.00 -0.02 0.00 0.01 34 1 0.07 0.03 0.08 -0.05 -0.07 0.03 0.01 -0.01 0.03 35 1 -0.33 -0.24 -0.09 0.21 0.15 0.00 0.04 0.02 -0.03 36 1 -0.12 0.11 -0.12 0.11 -0.17 0.15 -0.01 -0.06 0.06 37 1 -0.01 -0.07 0.04 -0.25 0.00 0.25 0.01 0.01 0.02 38 6 0.03 -0.02 -0.04 0.03 -0.03 -0.06 0.00 -0.01 -0.02 39 1 0.07 -0.07 -0.11 0.07 -0.12 -0.14 0.04 -0.08 -0.10 40 1 -0.17 0.21 0.28 -0.18 0.25 0.32 -0.06 0.06 0.08 41 6 -0.05 0.00 0.00 -0.06 -0.01 0.01 -0.02 0.01 -0.02 42 1 0.06 0.00 -0.03 0.11 0.06 -0.05 -0.12 -0.18 0.05 43 1 0.07 0.12 0.00 0.10 0.14 -0.03 0.10 0.14 -0.02 44 6 0.02 0.01 0.01 0.01 0.02 0.01 0.03 -0.01 0.02 45 1 0.03 0.02 -0.02 0.04 -0.04 -0.04 0.01 0.21 0.05 46 1 0.00 -0.10 -0.05 0.01 -0.07 -0.04 0.00 -0.16 -0.06 47 6 0.01 0.01 0.01 -0.01 0.02 0.02 0.03 -0.01 -0.01 48 1 -0.02 -0.04 0.00 -0.13 -0.25 -0.08 0.16 0.29 0.11 49 1 0.00 -0.01 0.01 0.07 0.05 0.08 -0.10 -0.07 -0.10 50 6 0.01 0.00 0.00 0.05 0.01 -0.01 -0.08 -0.03 0.01 51 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.03 0.02 52 1 -0.03 -0.02 0.01 -0.22 -0.17 0.07 0.39 0.29 -0.13 53 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 55 1 0.02 0.00 0.00 0.16 -0.03 0.03 -0.36 0.07 -0.06 56 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.06 -0.01 0.01 57 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.04 0.03 -0.02 58 6 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 -0.02 0.01 -0.01 0.03 -0.01 0.02 60 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 61 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 62 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 63 1 0.00 0.00 0.00 0.01 -0.03 0.02 -0.02 0.06 -0.05 64 1 0.00 0.00 0.00 0.01 -0.04 0.01 -0.02 0.07 -0.03 65 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 -0.01 0.00 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1288.1920 1298.1415 1306.9899 Red. masses -- 1.4361 1.1809 1.3308 Frc consts -- 1.4041 1.1724 1.3394 IR Inten -- 5.3015 0.9288 1.3240 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.03 -0.03 0.02 -0.01 0.00 0.00 0.00 0.03 0.01 3 7 -0.01 -0.01 -0.03 0.00 -0.02 0.04 -0.01 0.02 -0.01 4 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 5 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.04 0.01 -0.01 0.02 0.03 -0.03 0.07 7 6 0.04 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.06 8 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.05 9 1 -0.22 0.07 0.27 -0.09 0.03 0.10 -0.26 0.09 0.29 10 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.03 11 6 0.02 0.00 -0.04 0.00 0.00 -0.01 -0.03 0.03 -0.02 12 1 0.40 -0.23 0.01 0.13 -0.08 0.01 0.34 -0.20 0.03 13 6 -0.08 0.05 0.02 -0.02 0.01 0.00 -0.03 0.00 -0.02 14 6 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 15 1 0.03 -0.01 0.06 0.01 -0.01 0.02 0.01 -0.02 0.07 16 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 0.05 17 6 0.05 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.04 -0.03 18 6 0.00 0.02 0.04 0.02 0.04 -0.03 0.01 -0.03 -0.01 19 1 0.02 -0.04 0.05 0.01 -0.01 0.02 0.01 -0.02 0.07 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 22 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 23 1 -0.04 0.02 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 24 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 -0.11 0.14 0.06 0.05 -0.06 0.02 0.22 -0.28 0.04 26 1 0.20 -0.30 -0.01 0.01 -0.02 0.00 -0.06 0.10 0.00 27 6 0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 28 1 -0.09 -0.15 0.08 0.04 0.05 -0.01 0.19 0.32 -0.10 29 1 0.06 0.12 -0.06 -0.05 -0.05 0.00 -0.18 -0.25 0.05 30 6 -0.01 0.03 0.03 0.01 0.00 0.00 0.03 -0.03 -0.02 31 1 -0.03 -0.05 -0.01 0.03 -0.01 0.05 0.02 0.07 -0.02 32 1 0.03 0.07 -0.05 -0.05 0.01 -0.08 -0.08 -0.05 -0.05 33 6 -0.03 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.03 34 1 -0.16 -0.13 -0.03 0.01 0.00 0.04 0.15 0.10 0.06 35 1 0.21 0.16 0.04 0.01 0.00 -0.02 -0.16 -0.12 -0.04 36 1 0.16 -0.02 -0.05 -0.03 -0.08 0.10 -0.09 -0.15 0.21 37 1 -0.10 0.09 0.14 -0.05 -0.01 0.01 0.01 -0.09 -0.03 38 6 0.00 -0.01 -0.04 -0.03 0.01 0.01 0.01 0.00 0.01 39 1 0.03 -0.10 -0.09 -0.04 -0.01 0.02 0.00 0.03 0.02 40 1 -0.08 0.12 0.15 0.11 -0.13 -0.18 0.00 0.01 0.02 41 6 -0.03 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.01 42 1 -0.01 -0.03 0.01 -0.27 -0.31 0.10 0.05 0.06 -0.01 43 1 0.10 0.11 -0.04 0.16 0.16 -0.05 -0.07 -0.07 0.03 44 6 0.01 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 0.00 45 1 0.03 0.01 -0.02 -0.07 0.46 0.18 0.02 -0.14 -0.06 46 1 -0.02 -0.01 0.00 0.11 -0.43 -0.19 -0.05 0.14 0.07 47 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 48 1 0.03 0.05 0.02 0.01 0.03 0.02 -0.01 -0.02 -0.01 49 1 -0.01 0.02 -0.02 0.00 -0.05 0.02 -0.03 -0.02 -0.02 50 6 -0.03 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 51 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 52 1 0.18 0.13 -0.06 -0.17 -0.14 0.06 0.05 0.04 -0.02 53 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54 6 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 55 1 -0.19 0.03 -0.03 0.23 -0.04 0.04 -0.06 0.01 -0.01 56 6 0.03 0.00 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.00 57 6 -0.02 0.02 -0.01 0.01 -0.03 0.02 0.00 0.01 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 60 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 61 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 62 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.03 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 64 1 -0.01 0.03 -0.01 0.01 -0.04 0.02 -0.01 0.01 -0.01 65 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.01 -0.02 -0.02 -0.03 0.00 -0.01 0.02 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1316.0658 1319.1949 1323.3700 Red. masses -- 3.3272 1.8424 2.8452 Frc consts -- 3.3954 1.8891 2.9358 IR Inten -- 204.0675 36.5464 10.9750 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.01 0.01 0.00 0.00 0.00 0.01 -0.04 0.00 0.03 3 7 -0.01 -0.01 0.00 -0.04 0.04 0.00 -0.02 0.02 0.00 4 8 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 5 8 -0.15 -0.05 0.00 0.03 0.02 0.00 0.00 0.00 0.00 6 6 0.04 -0.02 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.13 7 6 0.01 -0.01 0.01 0.00 0.01 -0.02 0.06 -0.08 0.20 8 6 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.06 0.02 0.08 9 1 -0.09 0.03 0.09 -0.01 0.00 0.01 0.01 -0.01 0.00 10 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.10 -0.02 -0.17 11 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.09 -0.05 0.02 12 1 -0.02 0.01 0.01 0.04 -0.02 0.00 -0.18 0.10 -0.03 13 6 0.00 0.00 -0.03 0.01 0.00 0.00 -0.12 0.06 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 15 1 0.01 0.00 0.00 -0.01 -0.01 0.01 0.08 0.04 -0.09 16 1 0.01 0.00 -0.02 -0.01 0.00 0.03 0.12 -0.01 -0.27 17 6 -0.02 -0.01 0.01 0.04 0.00 -0.02 0.01 0.04 -0.04 18 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.01 -0.02 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.02 0.02 -0.06 -0.12 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.04 21 1 -0.01 0.00 0.01 0.01 0.00 0.00 -0.12 0.04 -0.03 22 1 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.04 0.05 0.03 23 1 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.21 0.10 0.03 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.00 25 1 0.05 -0.05 -0.02 -0.02 0.02 0.00 0.05 -0.05 0.08 26 1 0.00 -0.02 0.00 -0.03 0.05 0.00 0.15 -0.25 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 28 1 -0.01 -0.01 0.00 -0.03 -0.04 0.02 0.18 0.28 -0.06 29 1 0.00 -0.01 0.01 0.02 0.04 -0.02 -0.19 -0.22 0.02 30 6 -0.01 0.01 -0.01 0.00 0.00 0.02 0.03 -0.03 0.01 31 1 0.01 -0.01 0.02 -0.02 0.00 -0.03 0.01 0.06 -0.05 32 1 0.04 -0.02 0.08 -0.02 0.03 -0.06 -0.12 0.01 -0.19 33 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.02 34 1 0.00 0.01 -0.02 -0.05 -0.05 0.00 0.11 0.05 0.08 35 1 0.00 0.00 0.01 0.04 0.03 0.00 -0.11 -0.08 -0.04 36 1 0.06 0.02 -0.06 -0.01 0.03 -0.03 -0.08 -0.21 0.27 37 1 0.09 0.06 -0.05 0.11 0.06 -0.05 -0.06 -0.09 0.03 38 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.01 39 1 -0.01 0.00 0.01 0.08 -0.06 -0.10 0.01 0.01 -0.01 40 1 0.00 0.00 0.00 -0.12 0.09 0.14 -0.01 0.01 0.02 41 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.00 42 1 -0.01 -0.01 0.00 0.05 0.04 -0.01 0.00 0.01 0.00 43 1 0.03 0.02 -0.01 -0.13 -0.08 0.07 -0.06 -0.05 0.03 44 6 0.00 0.01 0.00 0.02 -0.03 -0.01 0.00 -0.01 0.00 45 1 0.00 0.02 0.01 0.03 -0.07 -0.04 0.02 -0.06 -0.03 46 1 0.01 -0.04 -0.02 -0.08 0.20 0.09 -0.04 0.10 0.05 47 6 0.00 0.03 -0.03 0.01 -0.04 0.00 0.01 0.00 0.00 48 1 0.18 0.28 -0.06 0.24 0.44 0.17 0.03 0.05 0.02 49 1 0.07 0.19 -0.03 -0.24 -0.33 -0.12 -0.07 -0.09 -0.04 50 6 0.01 -0.15 0.09 -0.08 0.02 -0.03 -0.01 0.00 -0.01 51 6 -0.05 0.04 -0.02 0.08 0.05 -0.02 0.01 0.01 0.00 52 1 -0.26 -0.16 0.07 -0.13 -0.14 0.07 0.00 -0.01 0.00 53 6 0.16 0.00 0.01 0.08 -0.05 0.03 0.01 -0.01 0.01 54 6 -0.06 -0.05 0.02 -0.07 0.05 -0.03 -0.01 0.00 0.00 55 1 -0.51 0.05 -0.07 0.41 -0.04 0.06 0.02 0.00 0.00 56 6 -0.02 0.19 -0.10 -0.04 0.06 -0.03 0.00 0.01 -0.01 57 6 0.23 0.04 0.00 -0.02 -0.12 0.06 0.00 -0.01 0.01 58 6 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 59 1 -0.12 -0.01 0.04 -0.01 -0.02 0.03 0.00 0.00 0.01 60 1 -0.17 -0.09 0.04 -0.09 -0.04 0.01 -0.01 -0.01 0.00 61 1 -0.11 -0.04 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 0.00 62 6 -0.01 -0.05 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 63 1 0.12 -0.04 -0.05 0.03 -0.05 0.02 0.00 0.00 0.00 64 1 0.10 0.03 0.09 0.04 -0.05 0.04 0.00 0.00 0.00 65 1 0.26 -0.13 0.10 0.08 -0.03 0.03 0.01 -0.01 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 67 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 70 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.04 -0.07 -0.06 0.03 0.05 0.03 -0.02 -0.10 0.04 73 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 136 137 138 A A A Frequencies -- 1324.9265 1333.6526 1339.0830 Red. masses -- 1.7293 2.0466 1.2972 Frc consts -- 1.7886 2.1447 1.3705 IR Inten -- 173.4464 47.7171 17.1004 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.01 0.00 0.00 -0.05 -0.02 0.01 -0.03 0.04 0.01 3 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 4 8 -0.02 0.01 0.01 0.08 -0.04 -0.03 0.01 -0.01 0.00 5 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 6 6 0.04 -0.02 -0.01 -0.11 0.06 0.00 -0.02 0.01 -0.01 7 6 0.01 -0.01 0.03 -0.02 0.03 -0.09 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 0.01 -0.01 0.04 0.00 0.00 0.01 9 1 -0.08 0.03 0.08 0.25 -0.08 -0.27 0.03 -0.01 -0.03 10 6 0.03 -0.01 -0.01 -0.08 0.04 0.01 -0.01 0.01 -0.01 11 6 -0.01 0.00 0.01 0.05 -0.02 -0.03 0.02 -0.01 0.00 12 1 -0.05 0.02 0.00 0.11 -0.05 -0.01 0.02 -0.01 0.00 13 6 -0.01 0.01 -0.04 0.03 -0.03 0.15 -0.01 0.00 0.03 14 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 15 1 0.03 0.01 -0.02 -0.04 -0.02 0.04 0.00 0.00 0.00 16 1 0.02 0.00 -0.04 -0.05 0.00 0.12 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.05 -0.03 0.04 18 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.02 0.00 19 1 0.01 -0.02 -0.02 -0.01 0.03 0.06 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.03 0.01 0.01 0.07 -0.01 -0.05 0.00 0.00 -0.01 22 1 -0.02 0.01 0.02 0.07 -0.03 -0.07 0.01 0.00 -0.01 23 1 -0.03 0.02 0.00 0.07 -0.04 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.01 0.00 -0.02 25 1 0.07 -0.09 0.01 -0.25 0.31 -0.02 -0.01 0.00 0.02 26 1 0.00 0.02 0.02 0.04 -0.18 -0.09 0.03 -0.05 -0.02 27 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.03 28 1 -0.02 -0.03 0.01 0.14 0.21 -0.05 0.21 0.32 -0.09 29 1 0.06 0.07 -0.01 -0.19 -0.20 0.00 -0.23 -0.30 0.09 30 6 0.00 0.01 0.00 0.04 -0.03 0.04 -0.03 0.01 -0.07 31 1 0.01 -0.01 0.03 -0.03 0.06 -0.12 0.01 0.01 0.01 32 1 0.01 0.00 0.01 -0.15 0.05 -0.28 0.20 -0.16 0.48 33 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.06 0.00 -0.01 34 1 -0.01 0.00 0.00 0.12 0.06 0.07 -0.20 -0.11 -0.11 35 1 0.00 0.00 0.01 -0.06 -0.04 -0.06 -0.01 -0.02 0.04 36 1 -0.01 -0.01 0.02 -0.06 -0.15 0.20 0.22 0.09 -0.21 37 1 -0.01 -0.02 0.00 -0.12 -0.09 0.06 0.06 0.28 0.06 38 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 39 1 0.00 0.00 0.01 0.00 0.02 0.01 -0.11 0.03 0.11 40 1 0.01 -0.01 -0.02 0.03 -0.01 -0.01 0.02 0.07 0.06 41 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 42 1 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.05 -0.01 0.03 43 1 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.17 0.12 -0.09 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 45 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.03 -0.05 -0.03 46 1 -0.01 -0.02 -0.01 -0.02 0.02 0.01 0.00 -0.04 -0.02 47 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 48 1 -0.01 -0.01 -0.01 -0.01 -0.04 -0.04 0.02 0.04 0.03 49 1 0.01 0.01 0.00 0.00 0.03 -0.01 0.03 0.05 0.01 50 6 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 0.01 0.00 51 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 53 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 54 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 55 1 -0.02 0.00 0.00 -0.10 0.01 -0.01 0.07 0.00 0.01 56 6 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 57 6 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 58 6 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 -0.01 0.00 0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.00 61 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 62 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 65 1 0.00 0.00 0.00 0.04 -0.02 0.02 0.00 0.00 0.00 66 6 -0.05 -0.10 0.05 -0.01 -0.04 0.02 0.00 -0.01 0.01 67 6 0.05 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 68 1 -0.12 0.12 -0.10 -0.03 0.04 -0.04 -0.01 0.01 -0.01 69 1 0.01 -0.09 -0.02 0.00 -0.04 0.01 0.00 -0.01 0.00 70 1 -0.14 0.02 0.01 -0.04 -0.01 0.01 -0.01 0.00 0.00 71 13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.27 0.83 -0.02 0.06 0.26 -0.08 0.02 0.07 -0.01 73 6 -0.09 -0.09 -0.07 -0.02 -0.01 -0.01 0.00 0.00 0.00 74 8 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 75 8 0.03 0.08 0.06 0.01 0.02 0.01 0.00 0.00 0.00 76 6 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 77 1 0.06 0.14 0.06 0.01 0.03 0.01 0.00 0.01 0.00 78 1 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 79 1 0.06 0.13 0.06 0.01 0.02 0.01 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1353.3208 1356.7705 1357.5332 Red. masses -- 1.5345 1.4252 2.0360 Frc consts -- 1.6558 1.5457 2.2107 IR Inten -- 32.1346 2.9594 12.3472 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.03 -0.03 -0.03 0.00 -0.02 -0.01 0.03 0.02 0.01 3 7 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 4 8 0.03 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.04 0.03 -0.01 0.01 -0.01 0.00 -0.06 0.04 -0.02 7 6 0.01 0.00 -0.01 -0.01 0.01 0.00 0.05 -0.02 -0.01 8 6 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 0.00 0.04 9 1 0.06 -0.02 -0.06 0.02 -0.01 -0.02 0.00 0.00 0.02 10 6 -0.02 0.01 -0.02 0.01 -0.01 0.02 -0.04 0.04 -0.07 11 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.04 -0.02 0.00 12 1 0.07 -0.04 0.00 -0.04 0.02 -0.01 0.16 -0.09 0.02 13 6 -0.02 -0.01 0.06 0.01 0.00 -0.01 -0.04 -0.01 0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.03 16 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 17 6 0.01 0.04 -0.03 -0.01 0.02 0.00 0.02 0.00 -0.02 18 6 0.05 -0.01 -0.04 0.01 -0.05 -0.02 -0.04 0.01 0.04 19 1 0.00 0.00 0.01 0.00 0.01 0.00 0.02 -0.03 0.03 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 21 1 0.01 0.00 -0.03 0.00 0.00 0.02 0.01 0.00 -0.07 22 1 0.02 0.00 -0.02 -0.01 0.00 0.01 0.06 0.00 -0.05 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 24 6 -0.04 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 25 1 0.21 -0.27 0.01 0.00 0.00 -0.01 0.17 -0.23 0.02 26 1 -0.11 0.14 -0.01 0.06 -0.07 0.02 -0.25 0.29 -0.06 27 6 -0.01 0.00 0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 28 1 -0.06 -0.09 -0.01 0.00 0.00 -0.03 -0.06 -0.09 0.03 29 1 0.21 0.28 -0.02 0.08 0.15 -0.04 0.01 -0.04 0.03 30 6 -0.04 0.04 -0.08 0.00 -0.01 0.03 -0.01 0.02 -0.04 31 1 0.11 -0.08 0.28 -0.06 0.00 -0.12 0.07 -0.02 0.16 32 1 0.15 -0.08 0.34 -0.03 0.03 -0.08 0.06 -0.04 0.14 33 6 0.00 -0.02 0.03 0.04 0.03 0.00 -0.05 -0.04 0.00 34 1 -0.11 -0.08 0.01 -0.15 -0.11 -0.03 0.14 0.11 0.03 35 1 0.08 0.05 0.08 -0.13 -0.09 -0.02 0.16 0.10 0.03 36 1 -0.08 -0.20 0.28 -0.02 -0.13 0.17 0.03 0.10 -0.14 37 1 -0.30 -0.14 0.18 -0.02 0.43 0.15 0.24 0.05 -0.15 38 6 0.00 -0.01 0.00 0.00 -0.04 -0.07 0.01 -0.01 0.01 39 1 -0.04 0.05 0.06 -0.19 0.10 0.21 0.12 -0.11 -0.17 40 1 -0.01 -0.01 0.00 -0.15 0.17 0.24 -0.08 0.03 0.06 41 6 0.03 0.02 0.00 0.09 0.07 -0.02 0.01 0.02 -0.02 42 1 -0.09 -0.05 0.04 -0.35 -0.22 0.16 -0.02 -0.04 0.00 43 1 -0.07 -0.06 0.03 -0.23 -0.20 0.10 -0.18 -0.12 0.10 44 6 0.00 -0.01 0.01 -0.02 0.01 0.02 -0.01 -0.01 -0.01 45 1 0.00 -0.02 -0.01 0.02 -0.16 -0.06 -0.04 0.08 0.05 46 1 -0.04 0.04 0.03 -0.02 -0.10 -0.04 0.00 0.02 0.01 47 6 0.02 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 48 1 -0.11 -0.18 -0.03 0.08 0.11 -0.01 0.19 0.32 0.02 49 1 -0.03 -0.03 -0.02 -0.05 -0.06 -0.02 -0.03 -0.06 0.00 50 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 0.07 -0.04 0.03 51 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.03 -0.05 0.02 52 1 0.04 0.05 -0.03 -0.04 -0.04 0.02 -0.08 -0.10 0.04 53 6 0.01 -0.05 0.03 -0.01 0.04 -0.02 -0.01 0.11 -0.06 54 6 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.06 -0.02 0.01 55 1 -0.08 0.02 -0.01 0.03 -0.01 0.01 0.10 -0.03 0.02 56 6 0.03 0.04 -0.02 -0.02 -0.03 0.01 -0.07 -0.06 0.02 57 6 0.00 -0.03 0.02 0.01 0.03 -0.01 0.00 0.07 -0.04 58 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 59 1 0.03 -0.02 0.03 -0.03 0.01 -0.02 -0.08 0.03 -0.06 60 1 -0.04 -0.01 0.01 0.03 0.01 0.00 0.06 0.02 -0.01 61 1 0.04 -0.03 0.00 -0.03 0.02 0.00 -0.09 0.06 0.00 62 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.00 63 1 0.02 0.01 -0.03 -0.01 -0.01 0.02 -0.03 -0.03 0.06 64 1 0.02 0.03 0.01 -0.01 -0.02 -0.01 -0.02 -0.07 -0.01 65 1 0.04 -0.02 0.02 -0.02 0.01 -0.01 -0.05 0.03 -0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 68 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 69 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 70 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 -0.02 0.01 -0.01 -0.01 -0.02 -0.03 0.05 -0.11 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 -0.01 -0.01 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1358.8955 1364.8086 1370.0073 Red. masses -- 1.4506 1.5377 1.4603 Frc consts -- 1.5782 1.6875 1.6149 IR Inten -- 52.6159 3.8273 7.1906 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 7 -0.06 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.03 0.00 3 7 0.00 0.01 -0.01 -0.03 0.02 0.00 -0.02 0.00 0.01 4 8 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 0.02 7 6 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.04 0.02 0.01 8 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 9 1 0.02 -0.01 -0.03 0.05 -0.02 -0.05 0.06 -0.02 -0.08 10 6 0.02 -0.02 0.04 0.01 -0.01 0.02 0.03 -0.03 0.03 11 6 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 12 1 -0.11 0.07 -0.01 -0.03 0.02 -0.01 -0.06 0.04 -0.02 13 6 0.03 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 15 1 -0.03 0.00 -0.02 -0.02 0.00 -0.01 -0.03 0.00 -0.03 16 1 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.02 17 6 0.05 -0.01 -0.02 -0.01 0.03 -0.03 0.02 0.07 -0.02 18 6 0.01 0.03 0.01 0.01 -0.01 -0.02 -0.02 -0.04 0.00 19 1 -0.01 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.03 -0.02 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 21 1 0.00 0.00 0.04 0.00 0.00 0.02 -0.01 0.00 0.04 22 1 -0.04 0.00 0.03 -0.01 0.00 0.01 -0.04 0.00 0.03 23 1 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 24 6 0.02 0.00 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 25 1 -0.19 0.26 -0.02 0.05 -0.05 -0.01 -0.01 0.03 0.00 26 1 0.20 -0.28 0.01 0.06 -0.08 0.01 0.17 -0.22 0.03 27 6 0.02 -0.01 0.01 -0.02 -0.02 0.01 0.01 0.00 0.01 28 1 0.13 0.18 0.00 0.06 0.09 -0.05 -0.02 -0.05 0.01 29 1 -0.11 -0.13 0.03 0.15 0.27 -0.06 0.00 0.00 0.00 30 6 -0.02 0.02 -0.07 -0.01 0.01 0.01 0.01 0.02 -0.06 31 1 0.09 -0.03 0.21 -0.04 -0.01 -0.05 0.15 -0.05 0.29 32 1 0.13 -0.08 0.29 0.02 0.01 0.03 0.00 -0.03 0.05 33 6 -0.02 -0.01 0.02 0.05 0.03 0.02 -0.09 -0.07 0.01 34 1 -0.08 -0.09 0.03 -0.28 -0.19 -0.05 0.46 0.30 0.14 35 1 0.14 0.10 0.06 -0.13 -0.10 -0.01 0.17 0.14 0.09 36 1 -0.11 -0.04 0.08 0.01 -0.24 0.26 0.07 -0.13 0.19 37 1 -0.15 -0.28 0.04 -0.08 -0.07 0.02 0.11 0.21 -0.03 38 6 0.00 -0.02 0.04 0.00 0.03 0.01 0.00 0.01 -0.03 39 1 0.16 -0.10 -0.20 -0.02 0.03 0.05 -0.13 0.09 0.18 40 1 -0.06 -0.03 0.01 0.12 -0.06 -0.12 0.03 0.04 0.01 41 6 0.02 0.04 -0.03 -0.07 -0.06 0.04 -0.01 -0.03 0.02 42 1 -0.05 -0.07 0.01 0.22 0.17 -0.09 0.04 0.05 -0.01 43 1 -0.27 -0.18 0.14 0.33 0.26 -0.16 0.18 0.11 -0.09 44 6 -0.01 -0.03 -0.01 0.03 -0.03 -0.02 0.01 0.03 0.01 45 1 -0.06 0.16 0.08 0.01 0.08 0.03 0.07 -0.20 -0.10 46 1 -0.04 0.11 0.06 -0.04 0.16 0.07 0.02 -0.08 -0.05 47 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 48 1 0.03 0.05 -0.01 0.18 0.28 0.03 0.06 0.09 0.01 49 1 -0.09 -0.16 -0.02 -0.07 -0.06 -0.05 0.02 0.08 -0.02 50 6 0.03 -0.01 0.00 0.03 -0.04 0.03 -0.01 0.00 0.01 51 6 -0.02 -0.01 0.01 -0.01 -0.03 0.02 0.01 0.00 0.00 52 1 -0.04 -0.03 0.01 -0.03 -0.05 0.03 0.01 0.00 0.00 53 6 -0.01 0.03 -0.02 0.02 0.08 -0.04 0.01 0.01 0.00 54 6 0.02 -0.01 0.01 0.04 -0.01 0.01 0.00 0.01 0.00 55 1 0.00 -0.01 0.00 0.10 -0.02 0.01 0.05 0.00 0.01 56 6 -0.01 -0.02 0.01 -0.06 -0.03 0.01 -0.02 -0.01 0.00 57 6 0.02 0.03 -0.01 -0.01 0.04 -0.02 -0.02 0.00 0.00 58 6 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 59 1 -0.02 0.01 -0.02 -0.07 0.02 -0.04 -0.01 0.00 0.00 60 1 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 61 1 -0.02 0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 0.00 62 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 63 1 -0.01 0.00 0.01 -0.01 -0.03 0.05 0.00 -0.01 0.01 64 1 -0.01 -0.01 -0.01 -0.01 -0.06 0.00 0.00 -0.02 0.00 65 1 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.03 67 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 68 1 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.03 0.03 0.00 69 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 70 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.01 -0.01 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.03 0.00 0.08 0.03 -0.04 0.09 -0.08 0.01 -0.20 73 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 -0.01 -0.01 0.00 78 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 145 146 147 A A A Frequencies -- 1371.4920 1379.6711 1385.4856 Red. masses -- 1.4338 3.2769 1.9471 Frc consts -- 1.5890 3.6751 2.2021 IR Inten -- 97.8286 134.1992 128.1604 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 2 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.01 0.00 3 7 0.00 0.00 0.00 0.02 -0.01 -0.02 0.03 -0.02 0.01 4 8 -0.01 0.00 0.00 0.03 -0.02 -0.02 0.07 -0.03 -0.03 5 8 0.01 0.00 0.00 0.09 0.03 0.00 -0.01 0.00 0.00 6 6 0.01 0.00 -0.02 -0.04 0.01 0.05 -0.08 0.03 0.08 7 6 0.01 -0.01 -0.01 -0.05 0.02 0.04 -0.10 0.05 0.04 8 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.04 -0.02 0.00 9 1 -0.02 0.01 0.02 0.07 -0.03 -0.06 0.20 -0.08 -0.19 10 6 -0.02 0.01 0.00 0.06 -0.04 0.01 0.09 -0.06 0.02 11 6 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.05 12 1 0.00 0.00 0.01 0.04 -0.02 -0.03 0.08 -0.04 -0.06 13 6 0.01 -0.01 0.02 -0.04 0.03 -0.05 -0.07 0.03 -0.02 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.02 15 1 0.00 -0.01 0.02 -0.04 0.01 -0.04 -0.09 0.00 -0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 17 6 0.00 0.01 0.01 -0.04 -0.02 0.04 -0.01 0.00 -0.05 18 6 0.00 -0.01 -0.01 0.05 0.02 -0.03 -0.05 0.02 0.06 19 1 0.00 0.00 0.02 -0.02 0.04 -0.03 -0.04 0.09 -0.03 20 6 0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 0.02 0.00 21 1 0.01 0.00 -0.02 -0.03 0.01 0.05 -0.04 0.01 0.08 22 1 0.02 0.00 -0.01 -0.05 0.01 0.04 -0.08 0.01 0.06 23 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.02 0.01 24 6 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 25 1 -0.02 0.02 0.00 0.07 -0.10 0.06 0.17 -0.21 0.04 26 1 0.00 -0.01 -0.01 0.02 0.06 0.05 0.07 -0.07 0.02 27 6 0.00 0.01 0.00 0.00 0.02 -0.01 -0.02 -0.03 0.01 28 1 -0.03 -0.05 0.01 -0.06 -0.09 0.02 0.09 0.16 -0.03 29 1 -0.03 -0.06 0.02 -0.06 -0.12 0.03 0.09 0.16 -0.04 30 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 31 1 0.04 -0.01 0.06 -0.03 0.02 -0.07 -0.02 0.03 -0.03 32 1 -0.02 0.00 -0.02 -0.02 0.01 -0.05 0.02 0.01 0.00 33 6 -0.03 -0.02 -0.01 0.01 0.01 -0.02 0.02 0.01 0.01 34 1 0.19 0.13 0.04 0.04 0.04 -0.01 -0.12 -0.07 -0.03 35 1 0.06 0.04 0.02 -0.04 -0.02 -0.01 -0.04 -0.04 -0.02 36 1 0.03 0.03 -0.02 -0.01 0.14 -0.15 0.16 -0.14 0.04 37 1 -0.02 0.05 0.03 -0.29 -0.26 0.14 0.42 0.11 -0.25 38 6 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.02 39 1 -0.06 0.05 0.08 0.02 0.01 -0.02 0.17 -0.19 -0.26 40 1 0.00 0.03 0.03 0.00 -0.03 -0.01 -0.04 -0.02 -0.01 41 6 0.01 0.00 0.00 0.03 0.02 -0.02 0.00 0.00 -0.03 42 1 -0.04 -0.02 0.02 -0.10 -0.06 0.04 0.04 -0.03 -0.03 43 1 0.02 0.01 -0.01 -0.14 -0.11 0.07 -0.13 -0.09 0.06 44 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 0.00 45 1 0.00 -0.02 0.00 -0.02 0.01 0.00 -0.01 -0.03 -0.01 46 1 0.00 -0.05 -0.02 -0.01 0.01 0.02 0.07 -0.15 -0.08 47 6 0.00 0.00 -0.01 0.03 0.08 -0.03 -0.01 -0.01 0.00 48 1 0.00 0.00 -0.01 -0.13 -0.22 -0.14 -0.05 -0.08 -0.02 49 1 0.04 0.07 0.01 0.14 0.27 0.00 0.10 0.13 0.05 50 6 -0.01 -0.02 0.02 -0.06 -0.15 0.09 0.00 0.02 -0.01 51 6 0.00 -0.01 0.00 0.00 -0.05 0.03 0.00 0.01 -0.01 52 1 0.02 0.01 0.00 0.23 0.13 -0.06 -0.02 0.00 0.00 53 6 0.03 0.01 0.00 0.18 0.06 -0.02 -0.02 -0.02 0.01 54 6 0.01 0.01 0.00 0.05 0.05 -0.02 -0.01 0.00 0.00 55 1 0.02 0.00 0.00 0.16 0.04 -0.01 -0.06 0.00 -0.01 56 6 -0.03 0.01 -0.01 -0.18 0.04 -0.04 0.03 0.01 0.00 57 6 -0.02 0.00 0.00 -0.17 -0.02 -0.02 0.01 -0.01 0.01 58 6 -0.01 0.00 0.00 -0.04 -0.01 0.00 0.00 0.01 0.00 59 1 -0.02 0.00 0.00 -0.15 -0.01 0.02 0.03 -0.01 0.01 60 1 -0.02 -0.01 0.00 -0.13 -0.07 0.03 0.01 0.01 0.00 61 1 -0.02 0.00 0.00 -0.14 -0.03 -0.02 0.03 -0.01 0.00 62 6 0.01 0.00 0.00 0.05 -0.01 0.01 -0.01 0.00 0.00 63 1 0.01 -0.02 0.01 0.03 -0.11 0.09 0.01 0.01 -0.02 64 1 0.01 -0.02 0.01 0.03 -0.14 0.05 0.01 0.03 0.00 65 1 0.01 0.00 0.01 0.08 -0.03 0.02 0.01 0.00 0.01 66 6 -0.02 0.02 -0.13 0.00 -0.01 0.03 -0.01 0.00 -0.04 67 6 -0.05 0.01 0.04 0.01 0.00 -0.01 -0.01 0.01 0.01 68 1 0.11 -0.13 -0.02 -0.01 0.02 0.01 0.05 -0.04 0.00 69 1 -0.07 0.07 -0.10 0.01 -0.03 0.03 -0.02 -0.01 0.01 70 1 0.13 -0.02 0.03 -0.02 -0.01 0.00 0.05 -0.03 0.02 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.31 -0.09 0.82 -0.05 0.04 -0.15 0.09 0.02 0.20 73 6 -0.02 -0.06 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.00 74 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 76 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 77 1 0.04 0.05 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.00 78 1 0.04 0.04 -0.03 -0.02 -0.02 0.01 0.01 0.00 0.00 79 1 0.02 0.05 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 148 149 150 A A A Frequencies -- 1390.2415 1406.6214 1411.4999 Red. masses -- 1.7869 1.4304 1.4285 Frc consts -- 2.0349 1.6675 1.6768 IR Inten -- 10.4318 14.3736 32.1500 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 7 -0.03 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 0.00 3 7 0.02 -0.03 0.01 0.05 0.02 -0.02 -0.01 0.00 0.00 4 8 -0.05 0.02 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 5 8 0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.06 -0.02 -0.06 0.04 -0.02 -0.03 -0.01 0.01 0.01 7 6 0.07 -0.03 -0.03 0.01 0.00 -0.03 -0.01 0.01 0.01 8 6 -0.03 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 0.05 0.12 0.01 0.00 -0.03 0.03 -0.01 -0.03 10 6 -0.07 0.04 -0.01 -0.02 0.01 0.02 0.01 -0.01 0.00 11 6 0.01 -0.01 0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 12 1 -0.08 0.04 0.04 -0.08 0.05 -0.01 0.03 -0.01 -0.01 13 6 0.06 -0.03 0.03 0.02 -0.02 0.03 -0.01 0.01 0.00 14 6 -0.02 0.01 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 15 1 0.06 0.00 0.04 0.01 0.00 0.02 -0.02 -0.01 0.01 16 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 17 6 0.02 0.01 -0.05 -0.07 0.03 0.02 0.01 -0.01 0.00 18 6 -0.05 0.01 0.04 0.03 -0.02 0.02 0.00 0.01 0.00 19 1 0.02 -0.06 0.03 0.00 -0.01 0.01 0.00 0.02 0.01 20 6 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.04 -0.01 -0.05 0.02 -0.01 0.00 -0.01 0.00 0.01 22 1 0.06 -0.01 -0.05 0.01 -0.01 -0.01 -0.01 0.01 0.01 23 1 0.02 -0.02 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.00 24 6 -0.01 0.00 -0.01 -0.05 0.05 -0.03 0.01 0.00 0.00 25 1 -0.14 0.16 -0.02 0.14 -0.20 0.02 0.01 -0.01 0.01 26 1 0.00 -0.01 -0.01 0.22 -0.24 0.03 -0.02 0.03 0.00 27 6 -0.02 -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.18 0.27 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 29 1 0.14 0.28 -0.07 0.05 0.06 -0.01 -0.02 -0.03 0.01 30 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 31 1 0.02 0.02 0.04 -0.01 0.02 -0.03 0.00 0.00 -0.01 32 1 0.04 0.01 0.04 -0.02 0.02 -0.05 0.00 0.00 0.00 33 6 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 34 1 -0.12 -0.08 -0.01 0.15 0.11 0.00 -0.01 -0.01 0.00 35 1 0.02 0.00 0.00 -0.06 -0.03 0.02 0.01 0.01 -0.01 36 1 0.02 -0.21 0.19 0.42 -0.12 -0.03 -0.05 0.05 -0.03 37 1 0.32 0.07 -0.21 0.05 0.13 0.06 -0.03 -0.05 0.00 38 6 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.12 -0.14 -0.18 0.09 -0.11 -0.17 -0.01 0.03 0.02 40 1 -0.01 -0.04 -0.05 -0.04 0.05 0.08 0.02 -0.01 -0.01 41 6 0.01 -0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 42 1 0.05 -0.02 -0.03 -0.05 -0.01 0.02 0.00 -0.01 0.00 43 1 -0.08 -0.08 0.03 -0.08 -0.01 0.05 0.01 -0.01 -0.01 44 6 -0.01 0.06 0.02 -0.01 -0.08 -0.03 0.00 0.01 0.01 45 1 0.05 -0.21 -0.10 -0.12 0.44 0.20 0.02 -0.07 -0.03 46 1 0.09 -0.23 -0.12 -0.05 0.29 0.16 0.00 -0.05 -0.02 47 6 0.01 0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 48 1 -0.08 -0.17 -0.07 -0.03 -0.02 0.01 0.01 0.01 0.00 49 1 0.11 0.22 0.01 0.14 0.16 0.09 -0.03 -0.04 -0.02 50 6 -0.03 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 51 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.10 0.07 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 53 6 0.05 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 54 6 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 55 1 0.04 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 56 6 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.06 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.03 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 60 1 -0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.03 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 62 6 0.01 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 0.01 0.00 0.00 0.00 0.00 64 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 0.01 0.01 0.01 0.01 0.01 0.03 0.07 0.00 67 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.04 -0.09 0.09 68 1 -0.03 0.01 -0.01 -0.06 0.03 -0.04 -0.32 0.10 -0.31 69 1 0.01 0.02 -0.02 0.00 0.05 -0.07 -0.01 0.30 -0.41 70 1 -0.02 0.03 -0.02 -0.04 0.08 -0.04 -0.14 0.49 -0.24 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.05 -0.05 -0.07 -0.04 -0.04 -0.07 -0.14 -0.26 -0.13 73 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.09 -0.03 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 76 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 77 1 0.01 0.01 0.00 0.00 0.00 0.00 0.07 0.09 0.03 78 1 0.01 0.01 0.00 0.01 0.00 0.00 0.07 0.07 -0.05 79 1 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.10 0.02 151 152 153 A A A Frequencies -- 1415.8873 1429.8207 1434.2858 Red. masses -- 1.4236 1.4504 1.6912 Frc consts -- 1.6815 1.7471 2.0498 IR Inten -- 14.3814 39.2635 90.8354 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 7 -0.02 0.01 -0.05 0.00 -0.02 0.00 0.00 0.01 0.00 3 7 0.03 0.01 0.00 0.04 0.01 0.01 -0.01 0.00 0.00 4 8 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 7 6 -0.01 0.00 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.02 0.00 0.05 -0.03 0.01 0.04 0.01 0.00 -0.02 10 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 0.08 -0.04 0.02 0.03 -0.02 0.01 -0.02 0.01 -0.01 13 6 -0.01 0.02 -0.03 0.00 0.01 -0.02 0.00 0.00 0.01 14 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.03 16 1 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.03 17 6 0.00 0.00 0.03 0.03 0.04 -0.05 -0.01 -0.02 0.02 18 6 -0.01 -0.01 0.00 -0.06 -0.05 0.01 0.01 0.03 0.00 19 1 0.00 0.00 -0.02 0.01 -0.01 0.02 0.01 0.01 0.05 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 22 1 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 23 1 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 24 6 0.06 -0.06 0.04 0.03 -0.03 0.02 -0.02 0.01 -0.01 25 1 -0.20 0.26 -0.02 -0.14 0.20 -0.04 0.06 -0.09 0.02 26 1 -0.25 0.29 -0.02 -0.14 0.13 -0.03 0.06 -0.06 0.01 27 6 -0.03 -0.08 0.04 0.03 0.06 -0.02 -0.02 -0.04 0.01 28 1 0.27 0.39 -0.11 -0.17 -0.27 0.07 0.09 0.14 -0.06 29 1 0.16 0.38 -0.11 -0.11 -0.25 0.08 0.07 0.19 -0.06 30 6 0.02 0.02 0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 31 1 0.03 0.03 0.01 0.01 -0.06 0.06 0.00 0.02 -0.02 32 1 0.01 0.04 -0.04 0.00 -0.05 0.08 0.00 0.03 -0.04 33 6 -0.04 -0.03 -0.01 0.02 0.02 0.03 -0.01 -0.01 -0.01 34 1 0.15 0.12 0.01 -0.13 -0.11 0.01 0.04 0.04 -0.01 35 1 0.10 0.07 0.01 -0.07 -0.05 0.00 0.04 0.03 0.00 36 1 0.01 0.06 -0.05 -0.23 -0.16 0.27 0.09 0.07 -0.12 37 1 -0.02 0.04 0.03 0.23 0.27 -0.11 -0.05 -0.15 -0.01 38 6 0.01 -0.02 -0.03 0.01 0.01 -0.02 0.01 -0.01 0.00 39 1 -0.10 0.10 0.15 -0.02 0.01 0.04 -0.05 0.02 0.09 40 1 -0.05 0.06 0.07 -0.04 0.06 0.06 -0.05 -0.02 -0.03 41 6 0.00 0.01 0.01 -0.02 0.00 0.01 0.01 0.00 0.00 42 1 -0.04 0.01 0.02 0.02 0.05 -0.01 -0.01 0.00 0.01 43 1 0.03 0.04 0.00 0.04 0.06 0.00 0.00 -0.01 0.00 44 6 0.00 -0.06 -0.02 0.00 -0.05 -0.03 0.00 0.02 0.01 45 1 -0.07 0.27 0.13 -0.07 0.29 0.12 0.03 -0.08 -0.05 46 1 -0.03 0.19 0.10 0.02 0.16 0.08 0.02 -0.05 -0.03 47 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 48 1 -0.03 -0.04 0.00 -0.07 -0.13 -0.04 0.00 0.02 0.02 49 1 0.05 0.04 0.04 0.10 0.12 0.05 -0.06 -0.10 -0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.03 0.04 -0.02 -0.01 -0.01 0.00 53 6 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 1 -0.02 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 56 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 57 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 58 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.01 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 64 1 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.01 0.00 -0.02 -0.03 -0.01 -0.05 -0.07 -0.03 67 6 0.00 0.00 0.00 0.02 -0.01 0.03 0.05 -0.02 0.06 68 1 0.01 0.00 0.01 -0.08 0.03 -0.10 -0.16 0.07 -0.21 69 1 0.01 0.00 0.02 -0.04 0.03 -0.16 -0.10 0.02 -0.36 70 1 0.02 -0.01 0.00 -0.09 0.11 -0.03 -0.24 0.21 -0.05 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.02 -0.03 -0.03 0.06 0.10 0.08 0.18 0.29 0.23 73 6 0.00 -0.01 -0.01 0.02 0.05 0.02 0.05 0.15 0.07 74 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 75 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.06 -0.04 76 6 0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.05 -0.01 77 1 0.01 0.02 0.01 -0.05 -0.07 -0.02 -0.17 -0.22 -0.07 78 1 0.01 0.02 -0.01 -0.05 -0.06 0.05 -0.18 -0.18 0.14 79 1 0.01 0.02 0.00 -0.03 -0.08 -0.01 -0.09 -0.26 -0.04 154 155 156 A A A Frequencies -- 1435.9672 1444.6499 1446.8995 Red. masses -- 1.5055 1.2626 1.2608 Frc consts -- 1.8291 1.5525 1.5552 IR Inten -- 6.4769 5.2217 6.0696 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.03 0.01 0.05 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.08 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.08 0.16 -0.27 16 1 0.00 0.00 0.01 0.00 0.00 0.01 0.19 -0.03 -0.27 17 6 0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.10 0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.03 -0.34 20 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.05 0.04 21 1 0.02 0.00 0.01 -0.02 0.00 0.01 0.45 0.00 -0.12 22 1 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.24 -0.26 -0.31 23 1 0.02 -0.01 0.00 -0.02 0.02 0.00 0.35 -0.28 0.00 24 6 -0.04 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.13 -0.18 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 26 1 0.15 -0.17 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 27 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.07 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.08 0.06 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.24 -0.30 -0.30 0.01 0.03 0.00 0.00 0.00 0.00 38 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.28 0.27 0.47 0.01 -0.01 -0.01 0.00 0.00 0.00 40 1 -0.14 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.05 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.04 0.16 0.07 0.00 0.01 0.00 0.00 0.00 0.00 46 1 0.03 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.14 -0.17 0.01 -0.02 -0.03 0.01 0.00 0.00 0.00 49 1 -0.06 -0.23 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 50 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 51 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.03 0.03 -0.02 0.03 0.02 -0.01 0.00 0.00 0.00 53 6 0.01 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 54 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 1 -0.04 0.02 -0.01 0.04 -0.01 0.01 0.00 0.00 0.00 56 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 57 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.13 0.04 -0.01 0.01 0.00 0.00 59 1 -0.02 -0.01 0.02 -0.49 0.03 0.19 -0.02 0.00 0.01 60 1 -0.02 -0.01 0.01 -0.40 -0.32 0.15 -0.02 -0.01 0.01 61 1 -0.02 -0.02 -0.01 -0.48 -0.14 -0.20 -0.02 0.00 -0.01 62 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.00 0.00 0.00 63 1 0.02 -0.03 0.01 -0.12 0.16 -0.01 -0.01 0.01 0.00 64 1 0.02 -0.02 0.02 -0.10 0.08 -0.15 -0.01 0.01 -0.01 65 1 0.03 -0.01 0.01 -0.17 0.05 -0.05 -0.01 0.00 0.00 66 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 68 1 0.03 -0.01 0.05 0.00 0.00 0.00 -0.01 0.00 -0.03 69 1 0.02 -0.01 0.06 0.00 0.00 0.00 0.00 0.01 -0.02 70 1 0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.03 -0.04 -0.04 0.00 0.00 0.01 0.01 0.01 0.01 73 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 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 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 78 1 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 157 158 159 A A A Frequencies -- 1449.5771 1449.8526 1453.3919 Red. masses -- 1.2954 1.3304 1.4465 Frc consts -- 1.6038 1.6477 1.8003 IR Inten -- 8.0797 2.6997 15.4441 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.01 -0.01 3 7 0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 -0.05 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.01 0.02 -0.02 0.04 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.02 10 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 1 -0.02 0.01 0.00 -0.10 0.05 -0.01 0.02 -0.01 0.01 13 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.01 0.00 -0.01 14 6 0.00 0.00 -0.03 0.02 0.02 -0.12 0.00 0.00 0.01 15 1 -0.01 -0.04 0.07 -0.07 -0.21 0.36 0.01 0.01 -0.02 16 1 -0.06 0.01 0.08 -0.27 0.04 0.35 0.02 0.00 -0.02 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 18 6 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.06 0.03 19 1 0.02 0.00 0.10 0.10 0.02 0.45 0.00 0.00 -0.03 20 6 -0.01 0.01 0.01 -0.07 0.04 0.03 0.00 0.00 0.00 21 1 0.07 0.00 -0.02 0.32 0.00 -0.08 -0.02 0.00 -0.01 22 1 0.03 -0.04 -0.04 0.16 -0.19 -0.21 -0.01 0.02 0.01 23 1 0.05 -0.04 0.00 0.24 -0.20 0.00 -0.02 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 25 1 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.05 0.07 -0.03 26 1 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.05 0.04 -0.01 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 28 1 -0.02 -0.03 0.00 0.00 0.01 0.00 -0.03 -0.05 0.01 29 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.04 0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 32 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 33 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 34 1 -0.04 -0.02 -0.01 0.01 0.01 0.00 -0.05 -0.02 -0.01 35 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.02 36 1 0.01 -0.05 0.04 0.03 0.00 -0.01 0.10 -0.12 0.07 37 1 -0.04 -0.24 -0.04 0.00 0.03 0.01 -0.06 -0.37 -0.06 38 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.02 39 1 -0.07 0.07 0.13 0.01 -0.01 -0.02 -0.10 0.08 0.18 40 1 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.07 -0.01 0.00 41 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 42 1 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.06 -0.03 0.03 43 1 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.04 -0.04 0.02 44 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 45 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 46 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 47 6 -0.03 -0.05 0.01 0.00 0.01 0.00 -0.04 -0.09 0.02 48 1 0.12 0.16 -0.01 -0.01 -0.02 0.00 0.18 0.24 0.01 49 1 0.16 0.33 0.03 -0.03 -0.06 -0.01 0.24 0.50 0.05 50 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.05 -0.01 51 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 52 1 -0.06 -0.05 0.03 0.01 0.01 0.00 0.02 0.00 0.01 53 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 54 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 1 0.06 -0.02 0.02 -0.01 0.00 0.00 0.06 -0.01 0.01 56 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.02 -0.04 0.02 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 6 -0.03 -0.01 0.01 0.01 0.00 0.00 0.03 0.01 0.00 59 1 0.12 0.00 -0.06 -0.04 0.00 0.02 -0.11 0.01 0.03 60 1 0.10 0.07 -0.04 -0.03 -0.03 0.01 -0.08 -0.07 0.03 61 1 0.11 0.05 0.05 -0.04 -0.01 -0.02 -0.10 -0.02 -0.04 62 6 0.08 -0.07 0.05 -0.02 0.02 -0.01 -0.06 0.05 -0.04 63 1 -0.26 0.37 -0.03 0.07 -0.09 0.00 0.17 -0.25 0.02 64 1 -0.23 0.19 -0.34 0.06 -0.04 0.08 0.14 -0.13 0.22 65 1 -0.39 0.09 -0.11 0.09 -0.02 0.02 0.26 -0.05 0.07 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 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.01 78 1 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 160 161 162 A A A Frequencies -- 1459.1746 1484.6054 1486.5025 Red. masses -- 1.3218 2.1708 2.2967 Frc consts -- 1.6582 2.8190 2.9901 IR Inten -- 21.7391 24.3502 7.7051 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 3 7 -0.02 -0.01 0.01 0.01 0.00 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 -0.02 5 8 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.03 0.01 0.04 7 6 0.00 0.00 0.02 0.01 -0.01 -0.01 0.13 -0.06 -0.08 8 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.10 0.06 -0.02 9 1 -0.03 0.01 0.06 0.00 0.00 -0.02 0.05 0.02 -0.23 10 6 -0.01 0.01 -0.01 0.00 0.00 0.02 0.02 -0.04 0.17 11 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.08 -0.03 -0.07 12 1 0.03 -0.02 0.02 -0.03 0.02 -0.01 -0.29 0.20 -0.13 13 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.11 0.06 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 0.03 15 1 0.01 0.01 -0.01 0.03 0.01 0.00 0.39 0.06 0.02 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.06 0.08 17 6 -0.09 0.05 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 18 6 0.02 0.05 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.02 0.01 -0.03 -0.01 0.12 -0.33 -0.11 20 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.07 21 1 -0.03 0.01 -0.03 0.01 -0.01 0.04 0.15 -0.08 0.42 22 1 0.00 0.03 0.00 -0.01 -0.02 0.01 -0.08 -0.29 0.11 23 1 -0.02 0.00 0.00 0.00 0.02 0.00 -0.02 0.19 0.02 24 6 0.03 -0.03 0.02 0.00 0.00 -0.01 0.04 -0.03 0.02 25 1 -0.15 0.19 -0.02 -0.02 -0.02 0.07 -0.01 0.04 0.00 26 1 -0.11 0.14 0.00 0.05 0.04 0.04 -0.11 0.09 -0.03 27 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.08 -0.12 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 29 1 0.00 -0.09 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 30 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 33 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 0.08 -0.05 0.00 -0.01 0.00 -0.01 0.02 -0.02 35 1 -0.07 -0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 36 1 0.68 -0.30 0.06 -0.06 0.01 0.01 0.04 -0.03 0.01 37 1 0.09 -0.20 -0.09 0.02 0.03 -0.01 0.00 -0.01 0.00 38 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.04 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 40 1 -0.05 -0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 41 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.02 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 43 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 0.02 -0.06 -0.03 0.00 0.04 0.00 0.00 -0.01 0.00 46 1 0.01 -0.05 -0.03 0.02 0.02 0.01 0.00 0.00 0.00 47 6 0.02 0.05 -0.01 0.02 0.04 -0.02 0.00 0.00 0.00 48 1 -0.08 -0.08 0.03 -0.05 -0.07 -0.03 0.01 0.01 0.01 49 1 -0.17 -0.36 -0.03 0.02 0.05 -0.01 0.00 -0.01 0.00 50 6 0.01 -0.02 0.00 -0.08 -0.09 0.04 0.01 0.01 0.00 51 6 0.00 0.00 0.00 0.10 0.00 0.01 -0.01 0.00 0.00 52 1 -0.02 -0.02 0.00 -0.17 -0.26 0.12 0.01 0.02 -0.01 53 6 0.00 0.01 -0.01 -0.06 0.12 -0.07 0.00 -0.01 0.01 54 6 0.00 -0.01 0.00 -0.07 -0.07 0.03 0.01 0.01 0.00 55 1 -0.01 0.00 0.00 0.12 -0.12 0.07 -0.01 0.01 -0.01 56 6 0.00 0.01 0.00 0.15 0.05 -0.02 -0.01 0.00 0.00 57 6 0.00 0.01 0.00 -0.09 -0.01 -0.01 0.01 0.00 0.00 58 6 0.00 0.00 0.00 0.03 -0.05 0.03 0.00 0.00 0.00 59 1 0.01 0.01 -0.02 -0.07 0.18 -0.31 0.00 -0.02 0.03 60 1 0.02 0.01 -0.01 -0.05 -0.10 0.01 0.00 0.01 0.00 61 1 0.01 0.02 0.01 -0.06 0.33 0.06 0.00 -0.03 -0.01 62 6 0.00 -0.01 0.00 -0.06 -0.03 0.01 0.00 0.00 0.00 63 1 -0.01 0.02 -0.01 0.33 0.04 -0.30 -0.03 -0.01 0.03 64 1 -0.01 0.03 -0.02 0.27 0.33 0.18 -0.02 -0.03 -0.02 65 1 -0.03 0.01 0.00 -0.16 0.03 0.00 0.02 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 70 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.01 -0.01 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 0.00 163 164 165 A A A Frequencies -- 1503.4459 1505.5688 1509.0564 Red. masses -- 1.1207 1.0976 1.0461 Frc consts -- 1.4925 1.4659 1.4036 IR Inten -- 1.6779 19.1277 7.0864 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.01 0.01 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 15 1 0.17 -0.12 0.24 0.20 -0.16 0.31 0.00 0.01 -0.02 16 1 0.20 0.38 0.10 0.28 0.50 0.12 -0.02 -0.03 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.14 0.16 -0.19 -0.19 0.23 -0.25 0.02 -0.02 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.03 26 1 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 27 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 -0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 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 -0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 0.01 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 -0.01 -0.02 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 0.02 -0.02 0.03 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.05 63 1 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.03 -0.40 0.26 64 1 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 0.46 -0.18 65 1 0.00 0.00 0.00 0.00 0.02 0.04 -0.10 0.34 0.62 66 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 67 6 -0.03 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 68 1 -0.09 -0.01 -0.22 -0.02 0.07 0.20 0.01 -0.01 -0.01 69 1 0.14 0.14 0.28 -0.05 0.00 -0.19 0.00 -0.01 0.01 70 1 0.40 0.08 -0.11 -0.26 -0.11 0.11 0.01 0.01 -0.01 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.03 -0.03 0.02 -0.01 0.03 0.00 0.00 0.00 73 6 -0.03 -0.04 0.00 0.02 0.04 0.00 0.00 0.00 0.00 74 8 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 75 8 0.02 0.03 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 76 6 0.03 0.04 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 77 1 -0.20 -0.21 -0.05 0.16 0.17 0.04 -0.01 -0.01 0.00 78 1 -0.17 -0.21 0.16 0.12 0.17 -0.13 -0.01 -0.01 0.01 79 1 -0.07 -0.25 0.01 0.05 0.19 -0.02 0.00 -0.01 0.00 166 167 168 A A A Frequencies -- 1513.7557 1514.3169 1514.9368 Red. masses -- 1.1718 1.0750 1.0826 Frc consts -- 1.5820 1.4524 1.4639 IR Inten -- 39.5658 10.2623 10.1160 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.02 -0.02 0.01 0.00 -0.01 -0.02 0.01 0.01 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.01 -0.04 0.00 0.00 -0.01 -0.02 0.01 0.02 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.01 13 6 -0.02 0.00 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.13 -0.02 0.01 -0.04 -0.01 0.00 0.07 0.01 0.00 16 1 0.03 -0.02 -0.05 0.01 -0.01 -0.02 -0.01 0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.05 0.11 0.05 -0.01 0.03 0.02 0.02 -0.06 -0.03 20 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.06 -0.01 0.05 0.03 0.00 0.01 -0.03 0.01 -0.03 22 1 -0.01 -0.08 0.02 -0.01 -0.04 0.02 0.00 0.04 -0.01 23 1 -0.03 0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.01 0.00 24 6 0.00 -0.02 -0.06 0.00 -0.01 -0.02 0.00 0.01 0.02 25 1 -0.21 -0.01 0.49 -0.08 -0.01 0.19 0.08 0.00 -0.17 26 1 0.26 0.34 0.25 0.11 0.13 0.10 -0.08 -0.13 -0.08 27 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.06 0.00 0.00 0.01 0.00 0.00 -0.02 29 1 0.05 -0.03 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 32 1 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 33 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.03 0.06 -0.05 -0.01 0.02 -0.01 0.01 -0.02 0.02 35 1 0.03 -0.03 -0.07 0.01 -0.01 -0.02 -0.01 0.01 0.03 36 1 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 37 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 38 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.03 -0.06 0.04 0.00 -0.03 -0.01 0.00 0.02 0.00 40 1 -0.07 -0.01 -0.03 -0.02 0.00 -0.01 0.02 0.00 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.03 0.04 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 43 1 0.01 0.02 0.04 0.00 -0.02 -0.03 0.00 0.00 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 48 1 0.06 0.05 -0.04 0.03 0.03 -0.01 -0.01 0.02 0.03 49 1 -0.03 0.02 -0.02 0.00 0.01 0.00 0.02 -0.01 0.02 50 6 0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 51 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 -0.03 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 53 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 54 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 1 -0.05 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 56 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 57 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 58 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 59 1 0.10 -0.11 0.15 0.11 -0.10 0.12 0.34 -0.20 0.18 60 1 0.03 0.12 0.17 0.02 0.11 0.18 -0.01 0.28 0.53 61 1 -0.11 -0.03 -0.05 -0.11 0.01 -0.04 -0.32 0.19 -0.08 62 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 63 1 0.08 0.00 -0.06 0.06 0.01 -0.05 0.06 0.03 -0.06 64 1 0.07 0.06 0.04 0.05 0.04 0.03 0.05 0.02 0.04 65 1 -0.05 0.01 0.00 -0.04 0.01 -0.01 -0.04 -0.01 -0.05 66 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 67 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 68 1 -0.03 0.06 0.15 0.02 -0.05 -0.15 0.03 -0.06 -0.15 69 1 0.00 0.06 -0.07 0.01 -0.03 0.09 0.00 -0.05 0.07 70 1 -0.10 -0.09 0.06 0.13 0.08 -0.06 0.11 0.09 -0.06 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 -0.03 -0.01 0.00 0.03 0.00 0.01 0.03 0.00 73 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.01 0.03 0.00 74 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 75 8 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 76 6 -0.01 0.02 0.00 0.04 -0.03 0.00 -0.02 -0.01 0.00 77 1 -0.03 -0.22 -0.15 -0.04 0.41 0.32 0.13 -0.06 -0.12 78 1 0.12 -0.21 0.15 -0.39 0.38 -0.25 0.20 -0.06 0.03 79 1 0.02 0.05 0.04 -0.09 -0.27 -0.11 0.06 0.22 0.00 169 170 171 A A A Frequencies -- 1515.3091 1516.0464 1516.8566 Red. masses -- 1.1740 1.0489 1.0631 Frc consts -- 1.5882 1.4204 1.4412 IR Inten -- 15.1100 8.4796 19.4640 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.01 -0.02 -0.01 0.00 0.00 0.02 0.01 -0.01 16 1 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.02 -0.04 -0.01 0.00 0.00 0.01 0.01 -0.02 0.00 20 6 0.00 -0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 0.00 21 1 -0.06 0.00 0.01 -0.33 -0.02 0.23 -0.01 0.00 -0.01 22 1 0.04 0.07 -0.06 0.25 0.35 -0.41 0.00 0.01 0.00 23 1 0.07 0.04 0.04 0.49 0.35 0.32 0.00 0.00 0.00 24 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 0.07 0.01 -0.17 -0.02 0.00 0.06 -0.01 0.00 0.02 26 1 -0.10 -0.10 -0.09 0.03 0.04 0.03 0.01 0.01 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.04 29 1 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.02 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 31 1 0.00 0.04 0.01 0.00 -0.01 0.00 0.00 0.08 0.03 32 1 0.03 0.01 -0.01 -0.01 0.00 0.01 0.07 0.02 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.02 0.02 35 1 -0.01 0.01 0.03 0.00 0.00 -0.01 -0.01 0.01 0.02 36 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 37 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 38 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 39 1 0.03 0.09 -0.04 -0.01 -0.03 0.01 0.05 0.20 -0.07 40 1 0.09 0.02 0.04 -0.03 -0.01 -0.01 0.19 0.04 0.10 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 42 1 0.03 -0.04 0.00 -0.01 0.01 0.00 0.06 -0.09 0.01 43 1 0.00 -0.02 -0.05 0.00 0.01 0.01 -0.01 -0.05 -0.10 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 0.03 46 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 48 1 -0.02 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.04 0.06 49 1 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.05 -0.02 0.05 50 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 53 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 55 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.15 -0.07 0.04 -0.01 0.00 0.00 -0.04 -0.01 0.04 60 1 -0.02 0.11 0.24 0.00 -0.01 -0.02 0.02 -0.01 -0.06 61 1 -0.14 0.12 -0.03 0.01 -0.02 0.00 0.03 -0.08 -0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 63 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.07 0.01 -0.06 64 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.06 0.05 0.04 65 1 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.05 0.01 -0.02 66 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.06 0.15 0.40 0.01 -0.02 -0.05 -0.03 0.03 0.04 69 1 -0.02 0.12 -0.22 0.00 -0.01 0.03 0.02 0.04 -0.01 70 1 -0.32 -0.23 0.17 0.04 0.03 -0.02 -0.01 -0.03 0.02 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 73 6 -0.03 -0.07 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 74 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 75 8 0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.02 76 6 0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 77 1 -0.25 -0.04 0.10 0.03 0.01 0.00 0.46 -0.04 -0.24 78 1 -0.27 -0.04 0.05 0.01 0.01 -0.01 -0.35 -0.10 0.11 79 1 -0.09 -0.35 0.04 0.00 0.03 -0.01 -0.13 0.10 -0.60 172 173 174 A A A Frequencies -- 1517.7643 1519.4104 1522.3122 Red. masses -- 1.2529 1.0996 1.1858 Frc consts -- 1.7005 1.4956 1.6191 IR Inten -- 34.9598 11.0327 54.5511 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 5 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.03 0.03 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.01 0.04 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 12 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.04 0.02 0.02 13 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.04 -0.02 -0.04 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 15 1 -0.14 -0.02 0.01 0.00 -0.01 0.01 0.46 0.07 -0.04 16 1 0.03 -0.03 -0.05 0.01 0.01 0.00 -0.14 0.06 0.21 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.05 0.11 0.06 -0.01 0.01 0.00 0.18 -0.39 -0.16 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 21 1 0.04 -0.01 0.06 0.00 0.00 0.02 -0.12 0.05 -0.25 22 1 0.00 -0.06 0.00 0.01 0.00 -0.01 -0.02 0.21 0.01 23 1 -0.01 0.03 0.01 0.01 0.02 0.01 0.04 -0.16 -0.05 24 6 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.02 25 1 -0.03 0.01 0.04 -0.08 -0.01 0.19 -0.05 -0.06 0.21 26 1 -0.01 0.05 0.00 0.11 0.13 0.10 0.22 0.05 0.15 27 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 28 1 0.00 0.02 0.04 -0.01 -0.06 -0.10 0.01 0.02 0.01 29 1 0.04 -0.02 0.02 -0.08 0.05 -0.04 0.01 0.00 0.00 30 6 0.00 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 31 1 0.00 -0.07 -0.02 0.00 0.21 0.07 0.00 -0.02 -0.01 32 1 -0.07 -0.02 0.02 0.20 0.07 -0.07 -0.02 -0.01 0.00 33 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.04 -0.03 0.01 -0.04 0.03 0.01 -0.01 0.01 35 1 0.02 -0.01 -0.05 -0.02 0.01 0.04 -0.01 0.01 0.02 36 1 0.00 0.01 0.00 0.02 -0.02 0.01 -0.02 0.02 -0.02 37 1 0.02 0.03 0.00 0.04 -0.03 -0.04 0.01 0.01 0.00 38 6 0.01 0.01 0.00 -0.04 -0.05 -0.01 0.01 0.01 0.00 39 1 -0.03 -0.12 0.05 0.12 0.46 -0.18 -0.02 -0.08 0.04 40 1 -0.12 -0.02 -0.05 0.44 0.10 0.23 -0.09 -0.02 -0.04 41 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 42 1 -0.04 0.05 0.00 0.12 -0.15 0.02 -0.04 0.05 0.00 43 1 0.01 0.03 0.05 -0.02 -0.09 -0.17 0.01 0.03 0.06 44 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 1 0.02 0.06 -0.04 0.00 0.02 0.00 0.02 0.04 -0.04 46 1 0.07 0.02 0.02 0.02 0.00 0.00 0.06 0.01 0.01 47 6 0.02 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 0.03 48 1 0.01 -0.16 -0.17 0.02 -0.05 -0.09 0.10 -0.06 -0.21 49 1 -0.14 0.07 -0.15 -0.06 0.04 -0.07 -0.16 0.08 -0.15 50 6 -0.08 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 51 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 53 6 0.01 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 54 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.09 -0.03 0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 56 6 0.03 -0.02 0.01 0.01 0.00 0.00 0.01 0.00 0.00 57 6 0.05 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 58 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 1 0.12 0.07 -0.20 0.02 0.03 -0.07 0.00 0.01 -0.01 60 1 -0.11 -0.01 0.19 -0.04 -0.02 0.04 -0.01 -0.01 0.00 61 1 -0.09 0.33 0.03 -0.02 0.10 0.01 0.00 0.01 0.00 62 6 0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 63 1 -0.30 -0.05 0.25 -0.12 -0.02 0.09 -0.06 -0.01 0.04 64 1 -0.25 -0.22 -0.17 -0.10 -0.08 -0.06 -0.05 -0.05 -0.03 65 1 0.23 -0.04 0.09 0.09 -0.02 0.03 0.05 -0.01 0.01 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 0.01 0.01 0.00 0.01 0.00 68 1 -0.03 0.02 0.00 0.06 -0.06 -0.08 0.08 -0.05 0.00 69 1 0.03 0.05 0.03 -0.03 -0.09 0.01 -0.05 -0.10 -0.05 70 1 0.04 -0.01 0.00 0.01 0.06 -0.03 -0.07 0.02 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 73 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 75 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 76 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 0.19 0.02 -0.08 -0.12 -0.02 0.05 0.02 -0.01 -0.02 78 1 -0.16 -0.01 0.02 0.14 0.01 -0.02 -0.06 -0.02 0.02 79 1 -0.06 0.03 -0.25 0.05 0.00 0.19 -0.02 -0.02 -0.06 175 176 177 A A A Frequencies -- 1524.1692 1525.3029 1532.3126 Red. masses -- 1.0867 1.1099 1.0798 Frc consts -- 1.4874 1.5215 1.4938 IR Inten -- 17.1134 29.1329 14.3102 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 13 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.10 0.01 0.00 0.05 0.04 -0.06 -0.05 -0.01 0.00 16 1 -0.03 0.02 0.05 -0.08 -0.08 0.02 0.02 0.00 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.08 -0.03 0.07 -0.13 0.01 -0.02 0.04 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.03 0.01 -0.06 -0.03 0.01 -0.05 0.04 -0.02 0.09 22 1 0.00 0.05 0.00 0.00 0.05 0.00 0.01 -0.07 0.00 23 1 0.01 -0.04 -0.01 0.01 -0.03 -0.01 -0.02 0.06 0.02 24 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 25 1 -0.06 -0.01 0.16 -0.02 -0.01 0.06 -0.02 0.00 0.05 26 1 0.11 0.08 0.09 0.06 0.02 0.04 0.01 0.06 0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.02 0.00 -0.01 -0.03 -0.01 -0.02 -0.04 29 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.04 0.00 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 31 1 0.00 -0.02 -0.01 0.00 0.04 0.01 0.01 0.38 0.11 32 1 -0.02 -0.01 0.01 0.04 0.01 -0.01 0.36 0.13 -0.13 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 34 1 -0.01 0.00 0.00 0.01 -0.03 0.02 0.18 -0.37 0.31 35 1 0.00 0.00 0.00 -0.01 0.01 0.03 -0.20 0.12 0.44 36 1 -0.06 -0.01 0.03 -0.01 0.00 0.00 0.02 -0.01 -0.01 37 1 -0.03 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 38 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 39 1 -0.01 -0.05 0.01 0.01 0.02 -0.01 -0.06 -0.16 0.09 40 1 -0.04 -0.01 -0.03 0.02 0.00 0.01 -0.15 -0.04 -0.09 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 42 1 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.11 0.12 -0.01 43 1 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.02 0.08 0.14 44 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.05 -0.11 0.09 0.00 0.00 0.00 0.02 0.00 -0.03 46 1 -0.15 -0.02 -0.04 0.00 0.00 0.00 0.03 0.00 0.01 47 6 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.24 0.14 0.53 -0.01 0.01 0.02 0.00 0.01 0.01 49 1 0.39 -0.18 0.38 0.02 -0.01 0.02 0.00 -0.01 0.01 50 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 56 6 0.01 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 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.03 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.00 60 1 -0.07 -0.05 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 61 1 -0.02 0.16 0.02 0.00 0.02 0.00 0.00 0.00 0.00 62 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.15 -0.02 0.12 -0.03 -0.01 0.02 -0.01 0.00 0.01 64 1 -0.13 -0.12 -0.08 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 65 1 0.14 -0.03 0.04 0.03 0.00 0.01 0.01 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 67 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 68 1 0.05 -0.04 -0.03 -0.42 0.32 0.15 0.02 -0.01 0.00 69 1 -0.03 -0.07 -0.01 0.26 0.59 0.12 -0.01 -0.03 -0.01 70 1 -0.02 0.03 -0.01 0.26 -0.22 0.07 -0.02 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 -0.01 0.00 0.06 0.06 0.06 0.00 -0.01 0.00 73 6 0.00 0.00 0.00 0.02 0.04 0.01 0.00 -0.01 0.00 74 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 75 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 77 1 -0.01 -0.01 0.00 0.03 0.07 0.04 0.01 0.00 0.00 78 1 0.00 -0.01 0.01 0.11 0.08 -0.07 -0.02 0.00 0.00 79 1 0.00 0.00 0.00 0.04 0.09 0.06 -0.01 -0.01 -0.02 178 179 180 A A A Frequencies -- 1539.1082 1541.5193 1544.3923 Red. masses -- 1.3418 1.3532 1.0877 Frc consts -- 1.8728 1.8946 1.5285 IR Inten -- 41.3184 6.0107 5.8537 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.05 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.07 0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.07 0.06 0.00 0.00 0.00 0.01 -0.01 0.00 13 6 0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.02 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 16 1 -0.05 0.01 0.07 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.06 -0.12 -0.06 0.00 0.00 0.00 0.01 -0.02 -0.01 20 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.22 -0.12 0.57 0.00 0.00 0.00 0.01 0.00 0.02 22 1 0.08 -0.46 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 23 1 -0.17 0.42 0.13 0.00 0.00 0.00 -0.01 0.01 0.00 24 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.03 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 26 1 0.09 -0.05 0.04 0.00 0.01 0.00 0.01 -0.02 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 28 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.08 -0.16 29 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.15 0.06 -0.07 30 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 31 1 0.00 -0.09 -0.03 0.00 0.01 0.00 0.00 0.19 0.07 32 1 -0.09 -0.03 0.03 0.01 0.00 0.00 0.18 0.06 -0.06 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 34 1 -0.01 0.03 -0.02 0.00 0.00 0.00 -0.12 0.22 -0.18 35 1 0.02 0.00 -0.03 0.00 0.00 0.01 0.11 -0.08 -0.26 36 1 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 37 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 39 1 0.01 0.01 -0.01 0.00 -0.01 0.01 0.04 0.10 -0.07 40 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.11 0.02 0.06 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 42 1 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.33 0.38 -0.04 43 1 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.03 0.22 0.45 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 45 1 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.10 0.06 -0.20 46 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.22 0.02 0.05 47 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 -0.01 48 1 0.01 0.01 -0.02 0.06 0.03 -0.04 -0.03 0.04 0.10 49 1 -0.01 0.01 -0.01 -0.05 0.00 -0.03 0.06 -0.04 0.06 50 6 0.01 0.00 0.00 0.06 0.05 -0.02 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 52 1 -0.01 -0.01 0.00 0.10 0.14 -0.07 0.01 0.01 0.00 53 6 -0.01 0.00 0.00 0.02 -0.07 0.04 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.04 0.03 -0.01 0.00 0.00 0.00 55 1 -0.02 0.00 0.00 -0.08 0.06 -0.04 0.00 0.00 0.00 56 6 0.00 0.01 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 57 6 -0.01 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 0.07 0.26 -0.47 0.00 0.01 -0.01 60 1 -0.01 0.00 0.00 -0.32 -0.24 0.11 -0.01 -0.01 0.00 61 1 0.00 0.01 0.00 0.02 0.55 0.10 0.00 0.01 0.00 62 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 63 1 -0.02 0.00 0.02 0.18 0.02 -0.13 0.01 0.00 -0.01 64 1 -0.02 -0.02 -0.01 0.15 0.13 0.09 0.01 0.01 0.01 65 1 0.02 -0.01 0.01 -0.17 0.04 -0.05 -0.01 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 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 70 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.01 0.03 0.02 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 181 182 183 A A A Frequencies -- 1551.1654 1552.0484 1559.0379 Red. masses -- 1.1464 2.0788 2.3609 Frc consts -- 1.6251 2.9503 3.3810 IR Inten -- 47.1822 471.4410 158.5817 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.05 0.02 0.02 5 8 -0.01 0.00 0.00 -0.04 -0.01 0.00 0.04 0.01 0.00 6 6 0.02 -0.01 -0.01 0.07 -0.03 -0.04 0.14 -0.07 -0.07 7 6 -0.02 0.01 0.00 -0.06 0.04 -0.02 -0.10 0.06 -0.04 8 6 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 -0.01 0.06 9 1 0.03 -0.01 -0.03 0.11 -0.04 -0.10 0.19 -0.07 -0.19 10 6 0.01 0.00 -0.01 0.05 -0.02 -0.03 0.08 -0.03 -0.05 11 6 -0.01 0.01 0.00 -0.03 0.02 -0.01 -0.04 0.03 -0.03 12 1 0.05 -0.03 0.00 0.15 -0.08 0.01 0.24 -0.14 0.01 13 6 0.00 0.00 0.02 -0.02 0.00 0.06 -0.04 0.01 0.10 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.08 0.01 -0.01 0.24 0.03 -0.02 0.31 0.03 -0.02 16 1 -0.04 0.01 0.06 -0.12 0.03 0.20 -0.17 0.04 0.29 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.03 -0.07 -0.02 0.11 -0.21 -0.07 0.14 -0.27 -0.08 20 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 21 1 0.01 0.00 0.02 0.03 0.00 0.04 0.03 0.00 0.02 22 1 0.00 -0.02 0.00 0.01 -0.04 -0.01 0.00 -0.03 -0.02 23 1 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 24 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.01 0.00 25 1 0.00 0.00 -0.01 -0.06 0.04 0.06 0.02 0.07 -0.18 26 1 -0.01 -0.01 -0.01 -0.04 0.12 0.00 -0.24 0.01 -0.15 27 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 28 1 -0.02 -0.10 -0.18 0.00 0.05 0.14 -0.01 0.05 0.19 29 1 -0.18 0.06 -0.08 0.13 -0.05 0.06 0.16 -0.08 0.08 30 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 31 1 0.00 0.37 0.12 0.00 -0.10 -0.03 0.00 0.07 0.02 32 1 0.36 0.12 -0.12 -0.10 -0.03 0.03 0.07 0.02 -0.02 33 6 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 34 1 -0.12 0.22 -0.19 0.06 -0.12 0.10 0.00 -0.02 0.01 35 1 0.11 -0.08 -0.27 -0.06 0.04 0.14 -0.01 0.00 0.02 36 1 -0.03 0.01 0.01 0.01 -0.02 0.01 0.03 -0.01 0.00 37 1 -0.01 0.04 0.02 0.02 0.01 -0.01 -0.01 -0.02 0.00 38 6 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 39 1 -0.07 -0.24 0.11 0.03 0.09 -0.04 0.00 0.04 0.01 40 1 -0.24 -0.04 -0.11 0.09 0.02 0.04 0.03 0.00 0.01 41 6 -0.01 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 42 1 0.17 -0.18 0.02 -0.04 0.05 0.00 0.00 -0.01 0.00 43 1 -0.01 -0.10 -0.22 0.00 0.03 0.05 0.00 -0.01 -0.01 44 6 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 45 1 -0.09 -0.06 0.18 0.04 0.04 -0.09 0.03 0.02 -0.07 46 1 -0.21 -0.01 -0.04 0.11 0.02 0.03 0.07 0.01 0.02 47 6 0.01 0.00 0.00 0.03 0.01 -0.01 -0.02 -0.01 0.00 48 1 -0.01 -0.06 -0.03 -0.15 -0.11 0.15 0.09 0.10 -0.06 49 1 -0.02 0.02 -0.03 0.08 -0.05 0.07 -0.03 0.02 -0.02 50 6 -0.03 0.01 0.00 -0.11 0.04 -0.03 0.08 -0.03 0.02 51 6 0.00 -0.01 0.01 -0.01 -0.05 0.03 0.01 0.04 -0.02 52 1 0.04 0.02 -0.01 0.19 0.12 -0.05 -0.14 -0.09 0.03 53 6 0.02 0.01 0.00 0.09 0.04 -0.01 -0.07 -0.03 0.01 54 6 -0.01 0.00 0.00 -0.06 0.03 -0.02 0.05 -0.02 0.01 55 1 0.06 -0.01 0.01 0.29 -0.04 0.05 -0.21 0.03 -0.03 56 6 -0.01 -0.02 0.01 -0.04 -0.09 0.04 0.02 0.07 -0.03 57 6 0.03 0.01 0.00 0.14 0.05 -0.01 -0.11 -0.04 0.01 58 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 59 1 0.00 -0.01 0.02 0.00 -0.05 0.06 0.00 0.03 -0.04 60 1 0.02 0.01 0.00 0.05 0.05 -0.02 -0.03 -0.03 0.01 61 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.04 0.01 -0.03 0.21 0.04 -0.17 -0.12 -0.03 0.10 64 1 0.03 0.03 0.02 0.18 0.17 0.10 -0.10 -0.09 -0.06 65 1 -0.05 0.02 -0.02 -0.28 0.09 -0.09 0.18 -0.06 0.07 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 1 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.03 69 1 0.00 -0.01 0.00 0.01 0.02 0.02 0.01 0.00 0.04 70 1 0.00 0.00 0.00 0.03 0.00 0.00 0.05 0.01 -0.02 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 75 8 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 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 78 1 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 79 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 184 185 186 A A A Frequencies -- 1569.6392 1570.6583 1658.9020 Red. masses -- 1.1268 1.0975 7.2158 Frc consts -- 1.6357 1.5952 11.6998 IR Inten -- 19.0940 6.3007 6.3819 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.01 3 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.01 -0.01 0.00 0.00 0.08 -0.11 0.35 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 0.08 -0.25 8 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.28 9 1 -0.04 0.01 0.04 -0.01 0.00 0.01 0.30 -0.12 -0.23 10 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.08 0.12 -0.32 11 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.15 -0.12 0.15 12 1 -0.04 0.02 0.00 -0.01 0.01 0.00 -0.29 0.14 0.09 13 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.03 0.07 -0.27 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 15 1 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 16 1 0.02 -0.01 -0.04 0.01 0.00 -0.01 -0.01 -0.01 0.06 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.03 0.12 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.17 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.17 0.06 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 25 1 0.03 -0.02 -0.02 0.00 0.00 0.01 0.03 -0.05 0.05 26 1 0.03 -0.06 0.00 0.01 0.00 0.01 0.12 -0.04 0.09 27 6 -0.03 0.00 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 28 1 0.02 0.24 0.57 0.00 -0.04 -0.10 0.02 0.03 0.00 29 1 0.51 -0.24 0.24 -0.09 0.03 -0.04 0.01 0.00 0.00 30 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.26 0.07 0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.24 0.08 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 33 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.06 0.11 -0.09 0.00 0.01 -0.01 0.00 0.01 -0.01 35 1 0.06 -0.04 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 36 1 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 37 1 -0.01 0.01 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 38 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 39 1 -0.02 0.06 0.04 -0.03 -0.11 0.05 0.00 0.00 0.00 40 1 0.02 0.01 0.02 -0.11 -0.02 -0.06 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 42 1 0.02 -0.02 0.01 0.19 -0.22 0.03 0.00 0.00 0.00 43 1 0.01 -0.01 -0.04 -0.04 -0.14 -0.27 0.00 0.00 0.00 44 6 -0.01 -0.01 0.00 -0.06 -0.03 0.03 0.00 0.00 0.00 45 1 0.03 0.03 -0.06 0.23 0.22 -0.50 0.00 0.00 0.00 46 1 0.08 0.02 0.02 0.59 0.08 0.15 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 -0.01 0.00 0.02 -0.03 0.07 0.11 0.00 0.00 0.00 49 1 0.02 0.00 0.01 0.08 -0.03 0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.00 -0.01 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 1 -0.01 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 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 69 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 78 1 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1667.9399 1703.1307 1705.1080 Red. masses -- 7.6641 6.2278 5.9963 Frc consts -- 12.5624 10.6434 10.2716 IR Inten -- 2.4164 32.0006 32.5777 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 -0.01 0.00 0.00 5 8 0.00 0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.11 -0.06 -0.02 7 6 0.00 0.00 0.00 -0.07 0.03 0.03 -0.23 0.11 0.10 8 6 0.00 0.00 0.00 0.07 -0.03 -0.06 0.22 -0.09 -0.20 9 1 0.00 0.00 0.00 -0.07 0.02 0.12 -0.23 0.05 0.39 10 6 0.00 0.00 0.00 -0.07 0.04 0.01 -0.21 0.11 0.05 11 6 0.00 0.00 0.00 0.09 -0.05 0.01 0.29 -0.17 0.02 12 1 0.00 0.00 0.00 -0.13 0.08 -0.02 -0.40 0.24 -0.07 13 6 0.00 0.00 0.00 -0.06 0.03 0.02 -0.20 0.10 0.07 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 15 1 0.00 0.00 0.00 0.03 0.01 -0.02 0.10 0.02 -0.06 16 1 0.00 0.00 0.00 -0.02 0.01 0.04 -0.07 0.02 0.13 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.05 -0.07 -0.08 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 -0.01 21 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.08 -0.02 -0.01 22 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.04 -0.06 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 25 1 0.00 0.00 0.01 -0.01 0.00 0.03 0.01 0.00 0.01 26 1 0.00 0.00 0.00 -0.01 0.03 0.00 -0.09 0.06 -0.04 27 6 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 -0.01 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 30 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 -0.01 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 37 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.01 -0.03 0.02 0.03 0.03 -0.01 -0.01 -0.01 0.00 48 1 -0.06 -0.11 0.04 -0.09 -0.11 0.03 0.03 0.03 -0.01 49 1 -0.01 0.05 -0.03 0.03 0.06 -0.02 -0.01 -0.02 0.00 50 6 -0.13 0.22 -0.13 -0.26 -0.09 0.03 0.08 0.03 -0.01 51 6 -0.05 -0.20 0.10 0.27 0.20 -0.08 -0.08 -0.06 0.02 52 1 0.30 0.10 -0.04 -0.31 -0.32 0.15 0.09 0.09 -0.04 53 6 -0.10 0.29 -0.16 -0.21 -0.10 0.03 0.06 0.03 -0.01 54 6 0.23 -0.15 0.09 0.30 0.00 0.03 -0.09 0.00 -0.01 55 1 -0.39 -0.02 -0.02 -0.38 0.14 -0.10 0.11 -0.04 0.03 56 6 -0.10 0.24 -0.14 -0.25 -0.09 0.02 0.07 0.03 -0.01 57 6 0.12 -0.35 0.19 0.12 0.06 -0.02 -0.04 -0.02 0.01 58 6 0.01 -0.02 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 59 1 -0.08 -0.07 0.12 0.06 0.02 -0.03 -0.02 -0.01 0.01 60 1 0.20 0.12 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 61 1 -0.09 -0.14 -0.03 0.06 0.04 0.01 -0.02 -0.01 0.00 62 6 0.02 -0.04 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 63 1 0.00 0.03 -0.01 0.10 -0.03 -0.03 -0.03 0.00 0.01 64 1 0.00 0.02 -0.02 0.09 0.02 0.06 -0.03 -0.01 -0.02 65 1 0.06 -0.05 0.03 -0.15 0.05 -0.04 0.04 -0.01 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 74 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 75 8 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 -0.01 -0.01 0.00 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 -0.01 0.00 190 191 192 A A A Frequencies -- 1746.5975 2982.1493 3011.4327 Red. masses -- 10.1643 1.0812 1.0838 Frc consts -- 18.2689 5.6654 5.7909 IR Inten -- 579.2898 71.8637 48.8972 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 -0.02 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.03 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 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.06 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 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 1 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 -0.01 0.01 0.00 36 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 37 1 0.00 0.01 0.00 0.00 0.00 0.00 0.57 -0.23 0.78 38 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 0.07 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 40 1 0.07 0.02 0.04 0.00 0.00 0.00 0.00 0.04 -0.03 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 46 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 49 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 50 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.04 0.04 -0.02 -0.07 0.02 0.03 0.00 0.00 0.00 67 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.05 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 69 1 0.00 -0.04 0.04 -0.03 0.01 0.01 0.00 0.00 0.00 70 1 0.00 0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 71 13 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.05 0.15 -0.04 0.87 -0.32 -0.35 0.01 0.00 0.00 73 6 -0.27 -0.05 0.68 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.17 0.06 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.12 0.14 0.09 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.18 0.20 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.04 0.19 0.05 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 3048.4536 3053.5265 3056.2191 Red. masses -- 1.0692 1.0677 1.0369 Frc consts -- 5.8540 5.8654 5.7065 IR Inten -- 59.0190 53.5743 56.8074 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 15 1 0.00 0.00 0.00 0.00 0.04 0.02 -0.05 0.59 0.27 16 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.35 -0.25 0.22 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.47 -0.26 0.06 20 6 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 -0.03 0.00 0.02 0.16 0.02 22 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.09 -0.02 -0.07 23 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.05 0.09 24 6 0.00 0.00 0.00 0.02 0.01 -0.07 0.00 0.00 0.00 25 1 -0.01 -0.01 0.00 0.23 0.20 0.07 -0.01 -0.01 0.00 26 1 0.02 0.01 -0.03 -0.48 -0.28 0.76 0.03 0.02 -0.04 27 6 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 0.01 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 0.02 -0.02 -0.04 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 36 1 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 37 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.08 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 46 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.04 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.72 -0.47 0.39 0.02 -0.02 0.01 0.00 0.00 0.00 49 1 -0.19 0.09 0.19 -0.01 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 60 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 196 197 198 A A A Frequencies -- 3058.2892 3059.0031 3062.3915 Red. masses -- 1.0387 1.0371 1.0362 Frc consts -- 5.7239 5.7177 5.7256 IR Inten -- 66.2142 69.0639 34.7044 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -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 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.13 -0.06 0.00 0.01 0.00 0.00 0.01 0.00 16 1 -0.08 0.06 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.11 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.10 0.69 0.11 -0.01 -0.04 -0.01 0.00 0.00 0.00 22 1 -0.37 -0.06 -0.31 0.02 0.00 0.02 0.00 0.00 0.00 23 1 -0.10 -0.20 0.39 0.01 0.01 -0.02 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 -0.02 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 27 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 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 0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 -0.02 0.01 -0.01 -0.02 0.01 -0.01 49 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.01 0.00 0.00 59 1 -0.01 -0.03 -0.02 -0.09 -0.53 -0.32 -0.01 -0.07 -0.04 60 1 -0.02 0.02 -0.01 -0.27 0.34 -0.18 -0.03 0.04 -0.02 61 1 -0.01 -0.01 0.03 -0.15 -0.09 0.58 -0.02 -0.01 0.07 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.02 63 1 0.00 0.00 0.00 -0.04 -0.04 -0.06 0.30 0.32 0.45 64 1 0.00 0.00 0.00 -0.05 0.02 0.05 0.37 -0.14 -0.40 65 1 0.00 0.00 0.00 0.03 0.05 -0.03 -0.21 -0.43 0.20 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 199 200 201 A A A Frequencies -- 3071.9174 3080.9153 3098.3760 Red. masses -- 1.0729 1.0342 1.0629 Frc consts -- 5.9650 5.7836 6.0119 IR Inten -- 49.8663 23.9449 26.5267 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 6 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 -0.02 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 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 0.03 0.03 0.01 26 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.03 27 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 0.00 0.21 0.01 -0.09 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.14 0.06 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.07 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.36 0.57 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.42 0.19 36 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.11 -0.10 37 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 41 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 43 1 -0.12 0.11 -0.05 0.00 0.00 0.00 -0.01 0.01 0.00 44 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.84 -0.01 0.45 -0.02 0.00 -0.01 0.00 0.00 0.00 46 1 0.00 0.09 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.07 -0.04 0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 49 1 -0.02 0.01 0.03 0.00 0.00 0.00 -0.02 0.01 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 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 1 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 -0.02 0.02 -0.04 0.00 0.00 0.00 68 1 -0.01 -0.01 0.00 -0.32 -0.43 0.09 0.00 0.00 0.00 69 1 0.01 0.00 0.00 0.47 -0.17 -0.18 0.00 0.00 0.00 70 1 0.00 0.01 0.01 0.08 0.34 0.55 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 202 203 204 A A A Frequencies -- 3100.3378 3100.8884 3110.0291 Red. masses -- 1.0613 1.0311 1.0636 Frc consts -- 6.0104 5.8414 6.0612 IR Inten -- 47.1656 25.8584 42.5812 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 6 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 1 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 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 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 -0.01 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 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 -0.03 0.02 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.01 -0.21 32 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.19 0.68 0.29 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.12 -0.12 -0.19 35 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 36 1 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.09 0.08 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.02 40 1 -0.01 -0.15 0.10 0.00 0.03 -0.02 0.00 -0.02 0.01 41 6 0.02 -0.05 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 42 1 0.17 0.15 0.67 -0.03 -0.02 -0.10 0.00 0.00 -0.01 43 1 -0.44 0.42 -0.22 0.07 -0.07 0.03 0.01 0.00 0.00 44 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.11 0.00 -0.06 0.02 0.00 0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.01 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 77 1 0.05 -0.06 0.08 0.28 -0.34 0.50 0.00 0.00 0.00 78 1 0.00 -0.04 -0.06 -0.01 -0.23 -0.36 0.00 0.00 0.00 79 1 -0.08 0.03 0.02 -0.54 0.19 0.14 0.01 0.00 0.00 205 206 207 A A A Frequencies -- 3117.0864 3120.6824 3122.3922 Red. masses -- 1.1002 1.1017 1.0992 Frc consts -- 6.2983 6.3214 6.3139 IR Inten -- 26.5513 29.1817 29.8799 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.62 0.30 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.11 0.06 -0.07 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.62 0.32 -0.10 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 0.65 0.10 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.06 0.40 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.35 24 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 6 0.00 0.00 0.00 0.01 -0.04 -0.08 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.12 0.60 0.34 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.19 -0.12 0.67 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 208 209 210 A A A Frequencies -- 3123.4332 3126.5344 3127.4456 Red. masses -- 1.0735 1.1004 1.0894 Frc consts -- 6.1705 6.3379 6.2778 IR Inten -- 40.9626 20.6062 17.6294 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 6 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 -0.02 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 25 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.08 -0.07 -0.03 26 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 0.05 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 -0.03 33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 34 1 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.05 0.04 0.07 35 1 0.03 -0.05 0.03 0.00 0.00 0.00 0.09 -0.14 0.07 36 1 0.04 0.10 0.09 0.00 -0.01 -0.01 0.20 0.54 0.48 37 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 0.03 38 6 -0.02 -0.06 0.03 0.00 0.00 0.00 0.00 0.01 0.00 39 1 0.23 -0.03 0.16 0.00 0.00 0.00 -0.04 0.00 -0.03 40 1 0.04 0.74 -0.51 0.00 0.00 0.00 -0.01 -0.12 0.08 41 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.06 0.06 0.25 0.00 0.00 0.00 -0.01 -0.01 -0.05 43 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 46 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.03 48 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.13 -0.09 0.08 49 1 0.04 -0.02 -0.04 -0.01 0.00 0.01 0.35 -0.15 -0.39 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 -0.05 -0.08 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.35 0.35 0.49 0.01 0.01 0.01 64 1 0.00 0.00 0.00 -0.48 0.17 0.48 -0.01 0.00 0.01 65 1 0.00 0.00 0.00 0.04 0.06 -0.05 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 211 212 213 A A A Frequencies -- 3140.2124 3140.3285 3140.9821 Red. masses -- 1.1013 1.0983 1.1004 Frc consts -- 6.3983 6.3815 6.3964 IR Inten -- 19.1661 28.5109 4.5050 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 -0.02 0.00 -0.04 -0.04 0.00 -0.04 -0.04 0.00 25 1 0.27 0.23 0.10 0.43 0.37 0.16 0.42 0.36 0.16 26 1 0.05 0.03 -0.09 0.09 0.05 -0.15 0.09 0.05 -0.16 27 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 28 1 -0.03 0.02 0.00 -0.10 0.06 -0.01 0.16 -0.09 0.02 29 1 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 30 6 -0.01 0.00 0.01 -0.02 0.01 0.01 0.04 -0.02 -0.02 31 1 0.11 0.01 -0.04 0.22 0.01 -0.09 -0.38 -0.02 0.15 32 1 0.01 -0.06 -0.02 0.03 -0.12 -0.05 -0.06 0.22 0.09 33 6 0.01 -0.02 0.00 0.02 -0.03 0.00 -0.03 0.04 0.00 34 1 -0.05 0.05 0.09 -0.08 0.07 0.13 0.14 -0.13 -0.23 35 1 -0.11 0.17 -0.08 -0.17 0.27 -0.13 0.25 -0.40 0.20 36 1 -0.01 -0.03 -0.03 -0.02 -0.05 -0.04 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 38 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 39 1 -0.10 0.01 -0.07 0.09 -0.01 0.06 -0.02 0.00 -0.01 40 1 0.00 -0.09 0.06 0.00 0.09 -0.06 0.00 -0.02 0.01 41 6 -0.04 0.02 -0.06 0.03 -0.01 0.04 0.00 0.00 0.00 42 1 0.12 0.13 0.50 -0.07 -0.08 -0.30 0.00 0.00 -0.02 43 1 0.42 -0.41 0.19 -0.26 0.25 -0.12 -0.01 0.01 -0.01 44 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.06 0.00 0.03 -0.03 0.00 -0.02 0.00 0.00 0.00 46 1 0.01 0.07 -0.13 -0.01 -0.04 0.08 0.00 0.00 0.00 47 6 -0.01 0.01 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 48 1 0.05 -0.03 0.03 0.06 -0.04 0.04 0.00 0.00 0.00 49 1 0.14 -0.06 -0.15 0.20 -0.08 -0.22 -0.01 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 3144.6558 3145.8715 3146.4920 Red. masses -- 1.1027 1.0895 1.1018 Frc consts -- 6.4246 6.3528 6.4267 IR Inten -- 35.8145 21.9717 25.0508 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.02 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 6 -0.08 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.24 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.61 -0.44 0.40 -0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.37 0.22 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.19 0.17 0.08 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.03 0.02 -0.05 0.00 0.00 0.00 27 6 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 -0.04 0.02 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.15 0.01 -0.06 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.03 -0.13 -0.05 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.05 0.04 0.08 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.03 0.05 -0.03 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.16 0.42 0.38 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 38 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 44 6 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.05 -0.02 -0.03 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.13 0.09 -0.08 0.00 0.00 0.00 49 1 -0.01 0.00 0.01 -0.45 0.18 0.49 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 0.04 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.26 0.17 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.52 0.62 -0.33 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.04 -0.32 62 6 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 0.01 -0.01 -0.01 -0.01 64 1 0.01 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 65 1 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.03 0.01 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 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 217 218 219 A A A Frequencies -- 3147.7260 3148.0460 3153.9561 Red. masses -- 1.1026 1.1034 1.0827 Frc consts -- 6.4367 6.4425 6.3457 IR Inten -- 26.3699 34.0092 18.8764 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.02 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 6 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 0.01 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 20 6 -0.02 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.46 0.08 0.36 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 -0.19 -0.34 0.69 0.00 0.00 -0.01 0.00 0.00 0.00 24 6 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 -0.01 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.03 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.67 -0.38 0.10 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.10 0.21 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.01 0.07 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.23 0.10 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.12 0.21 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.29 -0.15 36 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.03 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 -0.01 0.00 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 41 6 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 -0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 44 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 -0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.01 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 -0.03 0.01 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 6 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 0.01 0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 -0.06 -0.06 0.03 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.15 0.15 0.24 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.27 -0.12 -0.29 0.00 0.00 0.00 65 1 0.00 0.01 0.00 0.33 0.70 -0.33 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 220 221 222 A A A Frequencies -- 3161.2019 3166.7678 3180.1847 Red. masses -- 1.0933 1.1032 1.1042 Frc consts -- 6.4374 6.5184 6.5799 IR Inten -- 43.0067 25.7769 8.1720 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 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 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.41 -0.24 0.06 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.08 0.11 0.22 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.05 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.52 0.03 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.10 -0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.14 -0.13 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.14 -0.23 0.11 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 -0.07 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.01 -0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 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 1 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 -0.02 -0.08 -0.05 -0.08 0.00 0.05 68 1 0.00 0.00 0.00 0.39 0.51 -0.12 0.30 0.42 -0.08 69 1 0.00 0.00 0.00 -0.20 0.05 0.06 0.72 -0.27 -0.27 70 1 0.00 0.00 0.00 0.08 0.37 0.61 -0.04 -0.12 -0.19 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.00 223 224 225 A A A Frequencies -- 3182.9111 3183.6510 3185.9257 Red. masses -- 1.0902 1.0905 1.0935 Frc consts -- 6.5072 6.5121 6.5395 IR Inten -- 35.5318 41.0374 9.2695 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 -0.09 0.11 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 6 0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.19 -0.11 0.95 0.00 0.00 0.02 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 6 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 -0.05 0.00 -0.03 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 41 6 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 0.03 0.03 0.11 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.08 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.09 46 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.10 -0.44 0.85 47 6 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 0.01 -0.01 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.06 0.05 -0.03 0.00 0.00 0.00 52 1 -0.02 0.01 -0.01 0.66 -0.58 0.36 0.01 -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 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.08 -0.26 0.13 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 6 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 -0.01 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 62 6 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 1 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.01 -0.01 0.01 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 0.01 0.00 0.00 226 227 228 A A A Frequencies -- 3188.2071 3189.8745 3191.7587 Red. masses -- 1.0901 1.0903 1.1083 Frc consts -- 6.5284 6.5364 6.6523 IR Inten -- 31.6338 34.9237 16.6154 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 -0.05 0.04 -0.05 0.00 0.00 0.00 9 1 0.02 -0.01 0.02 0.62 -0.48 0.59 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 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.04 0.02 -0.18 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 6 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 1 0.00 0.00 0.00 0.02 -0.02 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 0.02 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 -0.01 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 47 6 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 1 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 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.21 -0.18 0.11 -0.01 0.01 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 6 -0.02 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.24 0.82 -0.41 -0.01 -0.02 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 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 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 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 1 0.01 0.03 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 0.08 -0.04 0.04 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.34 -0.52 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.08 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.23 0.19 229 230 231 A A A Frequencies -- 3207.7323 3228.7744 3232.6982 Red. masses -- 1.0949 1.1077 1.0967 Frc consts -- 6.6376 6.8038 6.7523 IR Inten -- 14.0064 10.1944 5.7179 Atom AN X Y Z X Y Z X Y Z 1 8 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 7 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 6 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.04 -0.04 -0.06 28 1 0.07 -0.04 0.01 -0.02 0.01 0.00 -0.27 0.16 -0.05 29 1 0.04 -0.06 -0.13 -0.02 0.02 0.05 -0.27 0.36 0.80 30 6 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 0.00 -0.06 0.00 0.02 32 1 0.00 0.01 0.01 0.00 0.01 0.00 -0.02 0.07 0.03 33 6 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 0.01 35 1 0.00 -0.01 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 0.00 0.00 0.00 37 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 38 6 -0.06 0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 39 1 0.77 -0.05 0.52 0.01 0.00 0.00 0.13 -0.01 0.09 40 1 -0.02 -0.24 0.16 0.00 0.00 0.00 0.00 -0.03 0.02 41 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.02 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.06 -0.06 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 6 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 8 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 -0.02 0.04 0.08 0.00 0.00 -0.01 77 1 0.00 0.00 0.00 -0.11 0.13 -0.18 0.01 -0.01 0.01 78 1 0.00 0.00 0.00 -0.02 -0.49 -0.75 0.00 0.03 0.05 79 1 0.00 0.00 0.00 0.33 -0.11 -0.07 -0.02 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 373.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 13 and mass 26.98154 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 8 and mass 15.99491 Atom 75 has atomic number 8 and mass 15.99491 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 Molecular mass: 536.28309 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99999 -0.00224 -0.00292 Y 0.00215 0.99948 -0.03203 Z 0.00299 0.03203 0.99948 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00597 0.00443 0.00383 Rotational constants (GHZ): 0.12441 0.09229 0.07979 Zero-point vibrational energy 1799342.3 (Joules/Mol) 430.05313 (Kcal/Mol) Warning -- explicit consideration of 73 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.41 44.47 55.84 69.49 75.25 (Kelvin) 86.45 105.55 109.94 113.51 128.07 142.82 153.30 159.10 181.83 189.17 199.12 209.47 220.37 232.51 246.28 265.74 272.42 278.32 285.70 287.09 302.55 314.48 329.99 339.23 343.22 348.28 361.72 372.06 392.54 401.58 415.45 428.56 441.07 455.17 466.85 474.39 498.63 539.92 548.01 573.70 609.44 617.48 639.60 646.50 657.76 697.19 713.12 733.14 746.04 754.73 760.24 774.55 819.11 824.89 849.51 862.18 868.88 894.98 909.64 925.04 952.95 957.01 986.20 997.24 1011.85 1037.41 1090.52 1117.79 1121.42 1143.35 1162.62 1188.20 1207.07 1217.32 1239.15 1266.92 1275.56 1286.10 1289.50 1314.84 1320.32 1327.90 1345.58 1372.53 1374.63 1386.44 1392.88 1412.49 1418.98 1426.09 1432.80 1458.78 1470.16 1491.93 1501.90 1506.35 1507.99 1511.56 1529.47 1540.44 1554.23 1556.43 1558.61 1559.67 1561.17 1568.28 1573.96 1597.64 1606.01 1629.21 1631.59 1653.54 1675.52 1711.49 1716.41 1729.50 1746.14 1774.17 1785.18 1791.22 1812.80 1819.96 1835.87 1845.79 1853.42 1867.73 1880.46 1893.52 1898.02 1904.03 1906.27 1918.83 1926.64 1947.12 1952.09 1953.19 1955.15 1963.65 1971.13 1973.27 1985.04 1993.40 2000.24 2023.81 2030.83 2037.14 2057.19 2063.61 2066.03 2078.53 2081.76 2085.62 2086.01 2091.10 2099.42 2136.01 2138.74 2163.12 2166.18 2171.19 2177.95 2178.76 2179.65 2180.19 2181.25 2182.42 2183.72 2186.09 2190.26 2192.94 2194.57 2204.65 2214.43 2217.90 2222.03 2231.78 2233.05 2243.11 2258.36 2259.82 2386.79 2399.79 2450.42 2453.27 2512.96 4290.64 4332.77 4386.04 4393.34 4397.21 4400.19 4401.22 4406.09 4419.80 4432.74 4457.87 4460.69 4461.48 4474.63 4484.79 4489.96 4492.42 4493.92 4498.38 4499.69 4518.06 4518.23 4519.17 4524.45 4526.20 4527.09 4528.87 4529.33 4537.83 4548.26 4556.27 4575.57 4579.49 4580.56 4583.83 4587.11 4589.51 4592.22 4615.21 4645.48 4651.13 Zero-point correction= 0.685333 (Hartree/Particle) Thermal correction to Energy= 0.741225 Thermal correction to Enthalpy= 0.742406 Thermal correction to Gibbs Free Energy= 0.589945 Sum of electronic and zero-point Energies= -1895.161291 Sum of electronic and thermal Energies= -1895.105400 Sum of electronic and thermal Enthalpies= -1895.104218 Sum of electronic and thermal Free Energies= -1895.256680 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 465.126 176.336 256.388 Electronic 0.000 0.000 0.000 Translational 1.112 2.981 45.839 Rotational 1.112 2.981 37.773 Vibrational 462.901 170.375 172.776 Vibration 1 0.742 1.986 7.105 Vibration 2 0.742 1.985 6.215 Vibration 3 0.743 1.984 5.764 Vibration 4 0.744 1.981 5.330 Vibration 5 0.744 1.980 5.172 Vibration 6 0.745 1.978 4.898 Vibration 7 0.746 1.974 4.503 Vibration 8 0.747 1.973 4.423 Vibration 9 0.747 1.972 4.360 Vibration 10 0.749 1.968 4.122 Vibration 11 0.751 1.963 3.908 Vibration 12 0.752 1.959 3.769 Vibration 13 0.753 1.957 3.696 Vibration 14 0.756 1.948 3.435 Vibration 15 0.757 1.945 3.358 Vibration 16 0.759 1.941 3.259 Vibration 17 0.761 1.936 3.161 Vibration 18 0.763 1.930 3.062 Vibration 19 0.765 1.924 2.959 Vibration 20 0.768 1.917 2.849 Vibration 21 0.773 1.905 2.703 Vibration 22 0.774 1.901 2.656 Vibration 23 0.776 1.898 2.615 Vibration 24 0.777 1.893 2.566 Vibration 25 0.778 1.892 2.557 Vibration 26 0.782 1.882 2.458 Vibration 27 0.785 1.874 2.385 Vibration 28 0.789 1.863 2.295 Vibration 29 0.792 1.856 2.244 Vibration 30 0.793 1.853 2.222 Vibration 31 0.795 1.849 2.195 Vibration 32 0.799 1.839 2.125 Vibration 33 0.802 1.830 2.073 Vibration 34 0.809 1.814 1.976 Vibration 35 0.812 1.806 1.934 Vibration 36 0.817 1.794 1.873 Vibration 37 0.821 1.782 1.818 Vibration 38 0.826 1.771 1.767 Vibration 39 0.831 1.758 1.711 Vibration 40 0.836 1.747 1.667 Vibration 41 0.839 1.740 1.639 Vibration 42 0.849 1.716 1.553 Vibration 43 0.867 1.674 1.418 Vibration 44 0.870 1.665 1.393 Vibration 45 0.882 1.638 1.317 Vibration 46 0.899 1.599 1.219 Vibration 47 0.903 1.590 1.199 Vibration 48 0.915 1.565 1.143 Vibration 49 0.918 1.557 1.126 Vibration 50 0.924 1.544 1.100 Vibration 51 0.946 1.498 1.011 Vibration 52 0.955 1.479 0.977 Vibration 53 0.966 1.455 0.937 Vibration 54 0.973 1.439 0.912 Vibration 55 0.979 1.429 0.895 Vibration 56 0.982 1.422 0.885 Vibration 57 0.990 1.405 0.858 Vibration 58 1.018 1.350 0.781 Vibration 59 1.021 1.343 0.772 Vibration 60 1.037 1.313 0.733 Vibration 61 1.045 1.297 0.713 Vibration 62 1.050 1.289 0.703 Vibration 63 1.067 1.257 0.666 Vibration 64 1.077 1.239 0.645 Vibration 65 1.087 1.220 0.625 Vibration 66 1.107 1.185 0.589 Vibration 67 1.109 1.180 0.584 Vibration 68 1.130 1.145 0.549 Vibration 69 1.138 1.131 0.536 Vibration 70 1.148 1.114 0.520 Vibration 71 1.167 1.083 0.493 Vibration 72 1.207 1.020 0.440 Vibration 73 1.228 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.153074-216 -216.815098 -499.235212 Total V=0 0.114009D+36 35.056938 80.721583 Vib (Bot) 0.445724-233 -233.350934 -537.310382 Vib (Bot) 1 0.131311D+02 1.118302 2.574986 Vib (Bot) 2 0.838602D+01 0.923556 2.126566 Vib (Bot) 3 0.667602D+01 0.824518 1.898523 Vib (Bot) 4 0.536215D+01 0.729339 1.679366 Vib (Bot) 5 0.495044D+01 0.694644 1.599477 Vib (Bot) 6 0.430678D+01 0.634153 1.460190 Vib (Bot) 7 0.352348D+01 0.546972 1.259449 Vib (Bot) 8 0.338178D+01 0.529145 1.218401 Vib (Bot) 9 0.327476D+01 0.515179 1.186244 Vib (Bot) 10 0.289945D+01 0.462315 1.064521 Vib (Bot) 11 0.259684D+01 0.414444 0.954294 Vib (Bot) 12 0.241701D+01 0.383279 0.882532 Vib (Bot) 13 0.232773D+01 0.366932 0.844893 Vib (Bot) 14 0.203202D+01 0.307928 0.709030 Vib (Bot) 15 0.195163D+01 0.290397 0.668664 Vib (Bot) 16 0.185198D+01 0.267637 0.616257 Vib (Bot) 17 0.175823D+01 0.245077 0.564310 Vib (Bot) 18 0.166893D+01 0.222437 0.512180 Vib (Bot) 19 0.157918D+01 0.198432 0.456906 Vib (Bot) 20 0.148801D+01 0.172607 0.397442 Vib (Bot) 21 0.137497D+01 0.138293 0.318431 Vib (Bot) 22 0.133980D+01 0.127041 0.292522 Vib (Bot) 23 0.131015D+01 0.117321 0.270142 Vib (Bot) 24 0.127472D+01 0.105414 0.242725 Vib (Bot) 25 0.126826D+01 0.103209 0.237647 Vib (Bot) 26 0.120022D+01 0.079261 0.182505 Vib (Bot) 27 0.115214D+01 0.061507 0.141625 Vib (Bot) 28 0.109476D+01 0.039318 0.090533 Vib (Bot) 29 0.106301D+01 0.026538 0.061107 Vib (Bot) 30 0.104979D+01 0.021104 0.048594 Vib (Bot) 31 0.103348D+01 0.014303 0.032935 Vib (Bot) 32 0.992285D+00 -0.003363 -0.007744 Vib (Bot) 33 0.962563D+00 -0.016571 -0.038156 Vib (Bot) 34 0.908145D+00 -0.041845 -0.096351 Vib (Bot) 35 0.885835D+00 -0.052647 -0.121225 Vib (Bot) 36 0.853410D+00 -0.068842 -0.158515 Vib (Bot) 37 0.824631D+00 -0.083740 -0.192819 Vib (Bot) 38 0.798687D+00 -0.097624 -0.224786 Vib (Bot) 39 0.771102D+00 -0.112888 -0.259935 Vib (Bot) 40 0.749452D+00 -0.125256 -0.288413 Vib (Bot) 41 0.736011D+00 -0.133116 -0.306510 Vib (Bot) 42 0.695444D+00 -0.157738 -0.363205 Vib (Bot) 43 0.634315D+00 -0.197695 -0.455210 Vib (Bot) 44 0.623371D+00 -0.205253 -0.472613 Vib (Bot) 45 0.590521D+00 -0.228764 -0.526750 Vib (Bot) 46 0.549174D+00 -0.260290 -0.599339 Vib (Bot) 47 0.540502D+00 -0.267202 -0.615256 Vib (Bot) 48 0.517669D+00 -0.285948 -0.658419 Vib (Bot) 49 0.510855D+00 -0.291702 -0.671670 Vib (Bot) 50 0.500006D+00 -0.301025 -0.693135 Vib (Bot) 51 0.464628D+00 -0.332895 -0.766518 Vib (Bot) 52 0.451368D+00 -0.345469 -0.795471 Vib (Bot) 53 0.435472D+00 -0.361040 -0.831325 Vib (Bot) 54 0.425654D+00 -0.370943 -0.854129 Vib (Bot) 55 0.419214D+00 -0.377564 -0.869373 Vib (Bot) 56 0.415205D+00 -0.381738 -0.878984 Vib (Bot) 57 0.405034D+00 -0.392509 -0.903785 Vib (Bot) 58 0.375495D+00 -0.425396 -0.979510 Vib (Bot) 59 0.371877D+00 -0.429601 -0.989192 Vib (Bot) 60 0.357003D+00 -0.447328 -1.030011 Vib (Bot) 61 0.349663D+00 -0.456351 -1.050786 Vib (Bot) 62 0.345855D+00 -0.461106 -1.061736 Vib (Bot) 63 0.331550D+00 -0.479450 -1.103975 Vib (Bot) 64 0.323855D+00 -0.489649 -1.127458 Vib (Bot) 65 0.316021D+00 -0.500283 -1.151945 Vib (Bot) 66 0.302423D+00 -0.519385 -1.195929 Vib (Bot) 67 0.300508D+00 -0.522144 -1.202281 Vib (Bot) 68 0.287181D+00 -0.541845 -1.247643 Vib (Bot) 69 0.282334D+00 -0.549237 -1.264666 Vib (Bot) 70 0.276075D+00 -0.558973 -1.287084 Vib (Bot) 71 0.265527D+00 -0.575891 -1.326038 Vib (Bot) 72 0.245138D+00 -0.610589 -1.405932 Vib (Bot) 73 0.235398D+00 -0.628197 -1.446477 Vib (V=0) 0.331973D+19 18.521102 42.646414 Vib (V=0) 1 0.136406D+02 1.134835 2.613054 Vib (V=0) 2 0.890091D+01 0.949435 2.186154 Vib (V=0) 3 0.719472D+01 0.857014 1.973348 Vib (V=0) 4 0.588542D+01 0.769777 1.772477 Vib (V=0) 5 0.547563D+01 0.738434 1.700307 Vib (V=0) 6 0.483571D+01 0.684460 1.576027 Vib (V=0) 7 0.405878D+01 0.608395 1.400882 Vib (V=0) 8 0.391854D+01 0.593124 1.365719 Vib (V=0) 9 0.381271D+01 0.581234 1.338340 Vib (V=0) 10 0.344224D+01 0.536842 1.236124 Vib (V=0) 11 0.314453D+01 0.497556 1.145665 Vib (V=0) 12 0.296819D+01 0.472491 1.087952 Vib (V=0) 13 0.288082D+01 0.459517 1.058076 Vib (V=0) 14 0.259263D+01 0.413741 0.952673 Vib (V=0) 15 0.251466D+01 0.400479 0.922137 Vib (V=0) 16 0.241829D+01 0.383509 0.883062 Vib (V=0) 17 0.232795D+01 0.366973 0.844986 Vib (V=0) 18 0.224221D+01 0.350677 0.807464 Vib (V=0) 19 0.215645D+01 0.333739 0.768461 Vib (V=0) 20 0.206977D+01 0.315923 0.727439 Vib (V=0) 21 0.196306D+01 0.292933 0.674504 Vib (V=0) 22 0.193006D+01 0.285571 0.657551 Vib (V=0) 23 0.190232D+01 0.279283 0.643073 Vib (V=0) 24 0.186927D+01 0.271672 0.625549 Vib (V=0) 25 0.186326D+01 0.270274 0.622330 Vib (V=0) 26 0.180020D+01 0.255321 0.587899 Vib (V=0) 27 0.175596D+01 0.244515 0.563016 Vib (V=0) 28 0.170353D+01 0.231351 0.532705 Vib (V=0) 29 0.167473D+01 0.223945 0.515653 Vib (V=0) 30 0.166278D+01 0.220836 0.508494 Vib (V=0) 31 0.164808D+01 0.216978 0.499611 Vib (V=0) 32 0.161114D+01 0.207133 0.476942 Vib (V=0) 33 0.158468D+01 0.199941 0.460381 Vib (V=0) 34 0.153669D+01 0.186586 0.429631 Vib (V=0) 35 0.151720D+01 0.181044 0.416869 Vib (V=0) 36 0.148910D+01 0.172922 0.398169 Vib (V=0) 37 0.146437D+01 0.165652 0.381428 Vib (V=0) 38 0.144228D+01 0.159051 0.366228 Vib (V=0) 39 0.141902D+01 0.151989 0.349967 Vib (V=0) 40 0.140093D+01 0.146417 0.337138 Vib (V=0) 41 0.138978D+01 0.142947 0.329147 Vib (V=0) 42 0.135653D+01 0.132429 0.304929 Vib (V=0) 43 0.130768D+01 0.116503 0.268258 Vib (V=0) 44 0.129912D+01 0.113649 0.261687 Vib (V=0) 45 0.127377D+01 0.105090 0.241979 Vib (V=0) 46 0.124269D+01 0.094364 0.217281 Vib (V=0) 47 0.123630D+01 0.092125 0.212126 Vib (V=0) 48 0.121971D+01 0.086256 0.198613 Vib (V=0) 49 0.121482D+01 0.084513 0.194599 Vib (V=0) 50 0.120711D+01 0.081747 0.188230 Vib (V=0) 51 0.118255D+01 0.072821 0.167676 Vib (V=0) 52 0.117360D+01 0.069519 0.160074 Vib (V=0) 53 0.116305D+01 0.065598 0.151046 Vib (V=0) 54 0.115664D+01 0.063200 0.145523 Vib (V=0) 55 0.115249D+01 0.061636 0.141923 Vib (V=0) 56 0.114992D+01 0.060667 0.139692 Vib (V=0) 57 0.114347D+01 0.058224 0.134067 Vib (V=0) 58 0.112530D+01 0.051267 0.118047 Vib (V=0) 59 0.112313D+01 0.050430 0.116120 Vib (V=0) 60 0.111437D+01 0.047030 0.108290 Vib (V=0) 61 0.111013D+01 0.045376 0.104481 Vib (V=0) 62 0.110796D+01 0.044524 0.102521 Vib (V=0) 63 0.109994D+01 0.041368 0.095254 Vib (V=0) 64 0.109572D+01 0.039700 0.091412 Vib (V=0) 65 0.109150D+01 0.038023 0.087551 Vib (V=0) 66 0.108435D+01 0.035168 0.080977 Vib (V=0) 67 0.108336D+01 0.034771 0.080064 Vib (V=0) 68 0.107660D+01 0.032056 0.073812 Vib (V=0) 69 0.107421D+01 0.031087 0.071582 Vib (V=0) 70 0.107115D+01 0.029852 0.068737 Vib (V=0) 71 0.106613D+01 0.027811 0.064037 Vib (V=0) 72 0.105686D+01 0.024017 0.055302 Vib (V=0) 73 0.105264D+01 0.022280 0.051302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.855397D+09 8.932168 20.567077 Rotational 0.401484D+08 7.603668 17.508093 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000017715 0.000008273 -0.000008648 2 7 0.000006363 0.000015309 -0.000002419 3 7 -0.000002024 0.000008041 0.000004268 4 8 -0.000008296 0.000008151 -0.000007669 5 8 -0.000002731 0.000002530 0.000007186 6 6 0.000005378 -0.000003934 -0.000000537 7 6 -0.000002775 -0.000000800 -0.000001383 8 6 -0.000000563 -0.000003062 -0.000004023 9 1 -0.000001184 -0.000002712 -0.000003066 10 6 -0.000000898 -0.000000707 -0.000000828 11 6 -0.000000647 0.000001494 -0.000001066 12 1 0.000000015 0.000001814 -0.000000684 13 6 0.000000493 0.000001394 -0.000001731 14 6 -0.000000473 -0.000003430 -0.000002191 15 1 -0.000001490 -0.000004509 -0.000001951 16 1 -0.000001125 -0.000004341 -0.000003097 17 6 -0.000002514 0.000001736 0.000003921 18 6 0.000002382 0.000001693 0.000000825 19 1 -0.000001102 -0.000004428 -0.000002977 20 6 -0.000000499 0.000000046 -0.000002740 21 1 -0.000000973 0.000000410 -0.000003438 22 1 -0.000000656 -0.000000911 -0.000002493 23 1 -0.000000606 0.000000820 -0.000001804 24 6 -0.000002982 0.000002811 0.000004675 25 1 -0.000000211 0.000001327 -0.000001345 26 1 0.000000637 0.000001431 -0.000000093 27 6 0.000005255 -0.000000082 -0.000000951 28 1 0.000000435 -0.000000922 0.000001757 29 1 0.000006168 0.000006550 -0.000000996 30 6 0.000000723 0.000000063 0.000004623 31 1 0.000001358 0.000001568 0.000004259 32 1 0.000002031 0.000000713 0.000005286 33 6 0.000001310 0.000002554 0.000002605 34 1 0.000001015 0.000003895 0.000003211 35 1 0.000001464 0.000003275 0.000004766 36 1 0.000000067 0.000003580 0.000001068 37 1 0.000001265 0.000003441 0.000003017 38 6 0.000001727 -0.000000215 0.000002630 39 1 -0.000000213 0.000000457 0.000004363 40 1 0.000001641 0.000001206 0.000005190 41 6 0.000001088 0.000000697 0.000004823 42 1 0.000000354 -0.000001304 0.000003696 43 1 0.000001051 0.000000339 0.000004332 44 6 0.000001289 -0.000002029 -0.000000424 45 1 0.000000406 0.000001839 0.000002472 46 1 0.000000536 0.000000165 0.000001734 47 6 -0.000000088 0.000001865 -0.000000708 48 1 0.000000923 0.000003990 0.000001021 49 1 0.000001745 0.000004009 0.000000622 50 6 -0.000000047 0.000003696 -0.000001176 51 6 0.000000464 0.000002200 -0.000002415 52 1 0.000000089 0.000003544 -0.000000905 53 6 -0.000000642 0.000002383 -0.000002966 54 6 -0.000001302 0.000001891 -0.000002935 55 1 -0.000001355 0.000001466 -0.000005489 56 6 0.000000206 0.000001802 -0.000004699 57 6 -0.000000981 0.000001750 -0.000005888 58 6 -0.000001082 0.000003665 -0.000003857 59 1 -0.000001024 0.000003779 -0.000005316 60 1 -0.000000304 0.000003622 -0.000002492 61 1 -0.000000803 0.000001049 -0.000004741 62 6 -0.000001522 -0.000000138 -0.000005655 63 1 -0.000001249 -0.000000832 -0.000003503 64 1 -0.000001150 0.000001690 -0.000004498 65 1 -0.000001567 0.000000223 -0.000005948 66 6 0.000005086 -0.000002486 0.000003271 67 6 -0.000000883 -0.000004973 0.000000211 68 1 -0.000001399 -0.000003718 -0.000002711 69 1 -0.000001104 -0.000003674 -0.000001662 70 1 -0.000000548 -0.000005741 -0.000000549 71 13 0.000016067 -0.000037720 0.000010906 72 1 -0.000000690 -0.000003481 0.000000721 73 6 -0.000001799 -0.000002316 0.000001879 74 8 -0.000004088 -0.000008398 0.000006104 75 8 0.000002174 -0.000003963 0.000002204 76 6 -0.000000728 -0.000005865 0.000004648 77 1 0.000001240 -0.000003197 0.000004670 78 1 0.000000986 -0.000005841 0.000004465 79 1 0.000000604 -0.000004521 0.000003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037720 RMS 0.000004399 Leave Link 716 at Sat May 16 09:50:04 2015, MaxMem= 5426380800 cpu: 7.3 (Enter /apps/gaussian/g09_c01/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000009687 RMS 0.000001209 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 --- 0.00024 0.00041 0.00049 0.00114 0.00163 Eigenvalues --- 0.00172 0.00220 0.00272 0.00286 0.00329 Eigenvalues --- 0.00402 0.00447 0.00570 0.00637 0.00819 Eigenvalues --- 0.00851 0.00971 0.01018 0.01254 0.01332 Eigenvalues --- 0.01451 0.01475 0.01523 0.01569 0.01607 Eigenvalues --- 0.01675 0.01720 0.01748 0.01832 0.01864 Eigenvalues --- 0.01944 0.01969 0.02035 0.02106 0.02159 Eigenvalues --- 0.02182 0.02338 0.02440 0.02478 0.02531 Eigenvalues --- 0.02600 0.02655 0.02687 0.02799 0.02966 Eigenvalues --- 0.03131 0.03203 0.03291 0.03653 0.03726 Eigenvalues --- 0.03957 0.04072 0.04135 0.04212 0.04314 Eigenvalues --- 0.04369 0.04386 0.04470 0.04540 0.04590 Eigenvalues --- 0.04634 0.04661 0.04705 0.04776 0.04828 Eigenvalues --- 0.04980 0.05143 0.05170 0.05333 0.05551 Eigenvalues --- 0.05593 0.05794 0.05923 0.05966 0.05972 Eigenvalues --- 0.06017 0.06020 0.06042 0.06067 0.06144 Eigenvalues --- 0.06162 0.06191 0.06284 0.06462 0.06573 Eigenvalues --- 0.06619 0.06672 0.06699 0.06850 0.07178 Eigenvalues --- 0.07767 0.08028 0.08563 0.08625 0.08751 Eigenvalues --- 0.08795 0.08858 0.09110 0.09563 0.09688 Eigenvalues --- 0.10064 0.10386 0.10752 0.10954 0.11475 Eigenvalues --- 0.11669 0.12147 0.12430 0.12445 0.12595 Eigenvalues --- 0.12722 0.12785 0.12840 0.12924 0.13135 Eigenvalues --- 0.13214 0.13239 0.13466 0.14423 0.14442 Eigenvalues --- 0.14592 0.15090 0.15122 0.15129 0.15314 Eigenvalues --- 0.15453 0.15509 0.15647 0.15748 0.16730 Eigenvalues --- 0.17104 0.17337 0.18357 0.18604 0.18764 Eigenvalues --- 0.19203 0.19220 0.19235 0.19282 0.19332 Eigenvalues --- 0.19447 0.19632 0.20029 0.20203 0.20514 Eigenvalues --- 0.20679 0.20804 0.20973 0.21239 0.22306 Eigenvalues --- 0.22818 0.23859 0.24290 0.24834 0.25441 Eigenvalues --- 0.25806 0.26953 0.27149 0.27656 0.28044 Eigenvalues --- 0.28360 0.28787 0.29085 0.29158 0.29281 Eigenvalues --- 0.29771 0.30148 0.30581 0.30875 0.31131 Eigenvalues --- 0.31739 0.32373 0.32569 0.32593 0.32831 Eigenvalues --- 0.32957 0.32986 0.33260 0.33393 0.33713 Eigenvalues --- 0.33811 0.33839 0.33841 0.34023 0.34154 Eigenvalues --- 0.34179 0.34378 0.34454 0.34462 0.34530 Eigenvalues --- 0.34537 0.34656 0.34690 0.34798 0.34902 Eigenvalues --- 0.34936 0.34995 0.35023 0.35045 0.35064 Eigenvalues --- 0.35079 0.35132 0.35143 0.35185 0.35291 Eigenvalues --- 0.35410 0.35513 0.35559 0.35878 0.35922 Eigenvalues --- 0.36065 0.36116 0.36130 0.36161 0.36868 Eigenvalues --- 0.37474 0.38137 0.38627 0.39339 0.42073 Eigenvalues --- 0.42262 0.45259 0.46170 0.46407 0.47932 Eigenvalues --- 0.48970 0.50227 0.51278 0.51936 0.52908 Eigenvalues --- 0.77872 Angle between quadratic step and forces= 72.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060235 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58740 0.00000 0.00000 0.00003 0.00003 2.58743 R2 3.44130 0.00000 0.00000 0.00000 0.00000 3.44130 R3 2.81763 0.00000 0.00000 -0.00001 -0.00001 2.81762 R4 2.83614 0.00000 0.00000 0.00000 0.00000 2.83614 R5 2.83890 0.00000 0.00000 0.00000 0.00000 2.83890 R6 4.07871 0.00001 0.00000 0.00041 0.00041 4.07913 R7 2.80215 0.00000 0.00000 -0.00002 -0.00002 2.80213 R8 2.81033 0.00000 0.00000 -0.00002 -0.00002 2.81030 R9 2.82028 0.00000 0.00000 -0.00001 -0.00001 2.82026 R10 4.29161 0.00000 0.00000 0.00025 0.00025 4.29187 R11 2.50140 0.00000 0.00000 0.00001 0.00001 2.50142 R12 3.44407 -0.00001 0.00000 -0.00014 -0.00014 3.44392 R13 2.52435 0.00000 0.00000 0.00001 0.00001 2.52436 R14 3.44012 0.00000 0.00000 -0.00006 -0.00006 3.44005 R15 2.67282 0.00000 0.00000 -0.00001 -0.00001 2.67280 R16 2.66323 0.00000 0.00000 -0.00001 -0.00001 2.66322 R17 2.62511 0.00000 0.00000 0.00000 0.00000 2.62511 R18 2.84235 0.00000 0.00000 0.00000 0.00000 2.84235 R19 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R20 2.64422 0.00000 0.00000 0.00000 0.00000 2.64422 R21 2.62779 0.00000 0.00000 0.00000 0.00000 2.62779 R22 2.85223 0.00000 0.00000 0.00000 0.00000 2.85223 R23 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R24 2.64111 0.00000 0.00000 0.00000 0.00000 2.64111 R25 2.84939 0.00000 0.00000 0.00000 0.00000 2.84939 R26 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 R27 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R28 2.07184 0.00000 0.00000 0.00000 0.00000 2.07184 R29 2.89491 0.00000 0.00000 -0.00002 -0.00002 2.89489 R30 2.89776 0.00000 0.00000 0.00000 0.00000 2.89776 R31 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R32 2.08409 0.00000 0.00000 0.00000 0.00000 2.08410 R33 2.89525 0.00000 0.00000 0.00000 0.00000 2.89524 R34 2.07372 0.00000 0.00000 0.00000 0.00000 2.07372 R35 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R36 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R37 2.06664 0.00000 0.00000 0.00001 0.00001 2.06664 R38 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R39 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R40 2.05392 0.00000 0.00000 0.00001 0.00001 2.05392 R41 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R42 4.05547 0.00001 0.00000 0.00056 0.00056 4.05603 R43 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R44 2.06656 0.00000 0.00000 0.00000 0.00000 2.06656 R45 2.90437 0.00000 0.00000 0.00000 0.00000 2.90436 R46 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R47 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R48 2.05726 0.00000 0.00000 0.00000 0.00000 2.05725 R49 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R50 2.90849 0.00000 0.00000 0.00000 0.00000 2.90849 R51 2.06585 0.00000 0.00000 0.00000 0.00000 2.06585 R52 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R53 2.91168 0.00000 0.00000 0.00000 0.00000 2.91168 R54 2.07277 0.00000 0.00000 0.00001 0.00001 2.07278 R55 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R56 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R57 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R58 2.82919 0.00000 0.00000 0.00000 0.00000 2.82919 R59 2.63246 0.00000 0.00000 0.00000 0.00000 2.63246 R60 2.64624 0.00000 0.00000 0.00000 0.00000 2.64624 R61 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R62 2.63317 0.00000 0.00000 0.00000 0.00000 2.63317 R63 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R64 2.85321 0.00000 0.00000 0.00000 0.00000 2.85321 R65 2.05910 0.00000 0.00000 0.00000 0.00000 2.05909 R66 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R67 2.65692 0.00000 0.00000 0.00000 0.00000 2.65691 R68 2.84156 0.00000 0.00000 0.00000 0.00000 2.84157 R69 2.07252 0.00000 0.00000 0.00002 0.00002 2.07254 R70 2.06882 0.00000 0.00000 0.00000 0.00000 2.06882 R71 2.07207 0.00000 0.00000 -0.00001 -0.00001 2.07206 R72 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R73 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 R74 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 R75 2.90199 0.00000 0.00000 -0.00001 -0.00001 2.90198 R76 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 R77 2.86965 0.00000 0.00000 0.00000 0.00000 2.86964 R78 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R79 2.06658 0.00000 0.00000 0.00000 0.00000 2.06658 R80 2.06923 0.00000 0.00000 0.00000 0.00000 2.06923 R81 4.03433 0.00000 0.00000 0.00015 0.00015 4.03448 R82 2.31777 0.00000 0.00000 -0.00001 -0.00001 2.31776 R83 2.47277 0.00000 0.00000 0.00001 0.00001 2.47278 R84 2.71570 0.00000 0.00000 -0.00001 -0.00001 2.71569 R85 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R86 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 R87 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 A1 2.10255 0.00000 0.00000 -0.00005 -0.00005 2.10251 A2 1.89398 0.00000 0.00000 0.00002 0.00002 1.89400 A3 1.85315 0.00000 0.00000 0.00000 0.00000 1.85314 A4 1.95164 0.00000 0.00000 -0.00004 -0.00004 1.95160 A5 1.90770 0.00000 0.00000 0.00000 0.00000 1.90771 A6 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