Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian09/gcc/A.02/l1.exe /local/Gau-7013.inp -scrdir=/local/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian09/gcc/A.02/l1.exe PID= 7014. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Feb-2016 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=41400MB %rwf=FM182s.rwf %NoSave %chk=FM182s.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- # opt freq rb3lyp/6-311+g(d,p) scrf=(cpcm,solvent=water) geom=(nocrowd ) NoSymm ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=1,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2101,71=1,72=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,12=1,15=1/2; 99//99; 2/9=110,12=1,15=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,12=1,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ FM182s ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.46591 -0.01277 -0.11603 C 2.57519 -1.11679 -0.34209 C 3.9212 -0.63366 0.19054 H 3.88462 -0.65509 1.28258 H 4.6694 -1.36918 -0.12795 C 4.32112 0.77023 -0.27187 H 4.48103 0.80037 -1.35421 C 2.6101 -1.41937 -1.85946 H 3.20048 -2.32889 -1.97672 H 3.08469 -0.63535 -2.45252 H 1.6077 -1.60456 -2.2506 C 2.11956 -2.37937 0.38118 H 2.8676 -3.15355 0.19504 H 1.15896 -2.72933 0.01632 H 2.04834 -2.18511 1.45241 C 1.84857 1.49547 -0.37508 C 3.25488 1.78085 0.1594 H 3.2077 1.80242 1.25119 H 3.52214 2.7886 -0.18073 C 1.74153 1.73057 -1.90044 H 1.78634 2.81058 -2.04259 H 2.54516 1.28827 -2.47944 H 0.78633 1.3786 -2.28799 C 0.8082 2.35861 0.32112 H 1.051 3.39569 0.1156 H -0.19384 2.1513 -0.05194 H 0.84141 2.17585 1.39498 O 0.37488 -0.32191 -0.38157 H -0.45378 -0.6721 1.63956 C 0.10531 -0.51031 2.19263 H 0.12777 -1.52524 2.80621 O 1.43883 -0.0249 2.12312 H 5.27823 1.04019 0.18381 C -0.90153 0.38131 2.95715 H -0.86623 1.39562 2.53845 H -0.66505 0.47037 4.02253 C -2.32562 -0.17512 2.77383 H -2.57292 -0.1979 1.71065 H -2.339 -1.22624 3.10772 C -3.38343 0.61165 3.53967 H -3.12159 0.63175 4.60363 H -3.37127 1.65609 3.20173 C -4.80289 0.05177 3.3917 H -5.07334 0.03246 2.32887 H -4.815 -0.99186 3.72911 C -5.85231 0.85118 4.16998 H -6.85264 0.42731 4.04327 H -5.62746 0.85896 5.24145 H -5.88646 1.89178 3.83137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5813 estimate D2E/DX2 ! ! R2 R(1,16) 1.5774 estimate D2E/DX2 ! ! R3 R(1,28) 1.1647 estimate D2E/DX2 ! ! R4 R(1,29) 2.6837 estimate D2E/DX2 ! ! R5 R(1,30) 2.7256 estimate D2E/DX2 ! ! R6 R(1,32) 2.2393 estimate D2E/DX2 ! ! R7 R(2,3) 1.526 estimate D2E/DX2 ! ! R8 R(2,8) 1.5476 estimate D2E/DX2 ! ! R9 R(2,12) 1.5247 estimate D2E/DX2 ! ! R10 R(3,4) 1.0929 estimate D2E/DX2 ! ! R11 R(3,5) 1.0965 estimate D2E/DX2 ! ! R12 R(3,6) 1.5312 estimate D2E/DX2 ! ! R13 R(4,32) 2.6619 estimate D2E/DX2 ! ! R14 R(6,7) 1.0945 estimate D2E/DX2 ! ! R15 R(6,17) 1.5311 estimate D2E/DX2 ! ! R16 R(6,33) 1.0939 estimate D2E/DX2 ! ! R17 R(8,9) 1.0907 estimate D2E/DX2 ! ! R18 R(8,10) 1.0916 estimate D2E/DX2 ! ! R19 R(8,11) 1.0918 estimate D2E/DX2 ! ! R20 R(12,13) 1.0925 estimate D2E/DX2 ! ! R21 R(12,14) 1.0855 estimate D2E/DX2 ! ! R22 R(12,15) 1.091 estimate D2E/DX2 ! ! R23 R(15,30) 2.6699 estimate D2E/DX2 ! ! R24 R(15,32) 2.3426 estimate D2E/DX2 ! ! R25 R(16,17) 1.5313 estimate D2E/DX2 ! ! R26 R(16,20) 1.5471 estimate D2E/DX2 ! ! R27 R(16,24) 1.5205 estimate D2E/DX2 ! ! R28 R(17,18) 1.093 estimate D2E/DX2 ! ! R29 R(17,19) 1.0967 estimate D2E/DX2 ! ! R30 R(18,32) 2.6885 estimate D2E/DX2 ! ! R31 R(20,21) 1.0902 estimate D2E/DX2 ! ! R32 R(20,22) 1.0848 estimate D2E/DX2 ! ! R33 R(20,23) 1.0893 estimate D2E/DX2 ! ! R34 R(24,25) 1.0848 estimate D2E/DX2 ! ! R35 R(24,26) 1.0891 estimate D2E/DX2 ! ! R36 R(24,27) 1.0898 estimate D2E/DX2 ! ! R37 R(27,32) 2.3938 estimate D2E/DX2 ! ! R38 R(28,29) 2.2123 estimate D2E/DX2 ! ! R39 R(28,30) 2.5951 estimate D2E/DX2 ! ! R40 R(28,32) 2.7375 estimate D2E/DX2 ! ! R41 R(29,30) 0.8029 estimate D2E/DX2 ! ! R42 R(30,31) 1.1862 estimate D2E/DX2 ! ! R43 R(30,32) 1.4208 estimate D2E/DX2 ! ! R44 R(30,34) 1.547 estimate D2E/DX2 ! ! R45 R(34,35) 1.0979 estimate D2E/DX2 ! ! R46 R(34,36) 1.0949 estimate D2E/DX2 ! ! R47 R(34,37) 1.5399 estimate D2E/DX2 ! ! R48 R(37,38) 1.0918 estimate D2E/DX2 ! ! R49 R(37,39) 1.103 estimate D2E/DX2 ! ! R50 R(37,40) 1.5246 estimate D2E/DX2 ! ! R51 R(40,41) 1.0959 estimate D2E/DX2 ! ! R52 R(40,42) 1.0978 estimate D2E/DX2 ! ! R53 R(40,43) 1.533 estimate D2E/DX2 ! ! R54 R(43,44) 1.0969 estimate D2E/DX2 ! ! R55 R(43,45) 1.0969 estimate D2E/DX2 ! ! R56 R(43,46) 1.5317 estimate D2E/DX2 ! ! R57 R(46,47) 1.0938 estimate D2E/DX2 ! ! R58 R(46,48) 1.0948 estimate D2E/DX2 ! ! R59 R(46,49) 1.0948 estimate D2E/DX2 ! ! A1 A(2,1,16) 118.2876 estimate D2E/DX2 ! ! A2 A(2,1,28) 116.0551 estimate D2E/DX2 ! ! A3 A(2,1,29) 115.0743 estimate D2E/DX2 ! ! A4 A(2,1,30) 110.1105 estimate D2E/DX2 ! ! A5 A(2,1,32) 98.4906 estimate D2E/DX2 ! ! A6 A(16,1,28) 116.3339 estimate D2E/DX2 ! ! A7 A(16,1,29) 121.0552 estimate D2E/DX2 ! ! A8 A(16,1,30) 115.7688 estimate D2E/DX2 ! ! A9 A(16,1,32) 99.9227 estimate D2E/DX2 ! ! A10 A(29,1,32) 48.3867 estimate D2E/DX2 ! ! A11 A(1,2,3) 110.3532 estimate D2E/DX2 ! ! A12 A(1,2,8) 107.0066 estimate D2E/DX2 ! ! A13 A(1,2,12) 107.4992 estimate D2E/DX2 ! ! A14 A(3,2,8) 112.5943 estimate D2E/DX2 ! ! A15 A(3,2,12) 111.1104 estimate D2E/DX2 ! ! A16 A(8,2,12) 108.0547 estimate D2E/DX2 ! ! A17 A(2,3,4) 108.2422 estimate D2E/DX2 ! ! A18 A(2,3,5) 106.7453 estimate D2E/DX2 ! ! A19 A(2,3,6) 114.5335 estimate D2E/DX2 ! ! A20 A(4,3,5) 107.4536 estimate D2E/DX2 ! ! A21 A(4,3,6) 109.1763 estimate D2E/DX2 ! ! A22 A(5,3,6) 110.4313 estimate D2E/DX2 ! ! A23 A(3,4,32) 109.9768 estimate D2E/DX2 ! ! A24 A(3,6,7) 111.2249 estimate D2E/DX2 ! ! A25 A(3,6,17) 109.769 estimate D2E/DX2 ! ! A26 A(3,6,33) 109.2079 estimate D2E/DX2 ! ! A27 A(7,6,17) 111.2302 estimate D2E/DX2 ! ! A28 A(7,6,33) 106.0997 estimate D2E/DX2 ! ! A29 A(17,6,33) 109.2133 estimate D2E/DX2 ! ! A30 A(2,8,9) 106.2989 estimate D2E/DX2 ! ! A31 A(2,8,10) 113.7062 estimate D2E/DX2 ! ! A32 A(2,8,11) 111.3272 estimate D2E/DX2 ! ! A33 A(9,8,10) 107.7695 estimate D2E/DX2 ! ! A34 A(9,8,11) 108.4821 estimate D2E/DX2 ! ! A35 A(10,8,11) 109.047 estimate D2E/DX2 ! ! A36 A(2,12,13) 107.5392 estimate D2E/DX2 ! ! A37 A(2,12,14) 111.8367 estimate D2E/DX2 ! ! A38 A(2,12,15) 109.7436 estimate D2E/DX2 ! ! A39 A(13,12,14) 108.6747 estimate D2E/DX2 ! ! A40 A(13,12,15) 109.7641 estimate D2E/DX2 ! ! A41 A(14,12,15) 109.2481 estimate D2E/DX2 ! ! A42 A(12,15,30) 115.5572 estimate D2E/DX2 ! ! A43 A(12,15,32) 117.5346 estimate D2E/DX2 ! ! A44 A(1,16,17) 110.0997 estimate D2E/DX2 ! ! A45 A(1,16,20) 106.8834 estimate D2E/DX2 ! ! A46 A(1,16,24) 107.5524 estimate D2E/DX2 ! ! A47 A(17,16,20) 112.2945 estimate D2E/DX2 ! ! A48 A(17,16,24) 111.2704 estimate D2E/DX2 ! ! A49 A(20,16,24) 108.5316 estimate D2E/DX2 ! ! A50 A(6,17,16) 114.7233 estimate D2E/DX2 ! ! A51 A(6,17,18) 108.9318 estimate D2E/DX2 ! ! A52 A(6,17,19) 110.4553 estimate D2E/DX2 ! ! A53 A(16,17,18) 108.2212 estimate D2E/DX2 ! ! A54 A(16,17,19) 106.667 estimate D2E/DX2 ! ! A55 A(18,17,19) 107.5888 estimate D2E/DX2 ! ! A56 A(17,18,32) 109.8119 estimate D2E/DX2 ! ! A57 A(16,20,21) 106.0362 estimate D2E/DX2 ! ! A58 A(16,20,22) 114.3964 estimate D2E/DX2 ! ! A59 A(16,20,23) 111.2462 estimate D2E/DX2 ! ! A60 A(21,20,22) 107.6898 estimate D2E/DX2 ! ! A61 A(21,20,23) 108.044 estimate D2E/DX2 ! ! A62 A(22,20,23) 109.1476 estimate D2E/DX2 ! ! A63 A(16,24,25) 107.6264 estimate D2E/DX2 ! ! A64 A(16,24,26) 111.3839 estimate D2E/DX2 ! ! A65 A(16,24,27) 109.5794 estimate D2E/DX2 ! ! A66 A(25,24,26) 108.8444 estimate D2E/DX2 ! ! A67 A(25,24,27) 109.8887 estimate D2E/DX2 ! ! A68 A(26,24,27) 109.4892 estimate D2E/DX2 ! ! A69 A(24,27,32) 117.4841 estimate D2E/DX2 ! ! A70 A(29,28,32) 47.6896 estimate D2E/DX2 ! ! A71 A(1,30,15) 61.0774 estimate D2E/DX2 ! ! A72 A(1,30,31) 125.7949 estimate D2E/DX2 ! ! A73 A(1,30,34) 129.6644 estimate D2E/DX2 ! ! A74 A(15,30,28) 72.2376 estimate D2E/DX2 ! ! A75 A(15,30,29) 100.9169 estimate D2E/DX2 ! ! A76 A(15,30,31) 65.9779 estimate D2E/DX2 ! ! A77 A(15,30,34) 166.4608 estimate D2E/DX2 ! ! A78 A(28,30,31) 124.9767 estimate D2E/DX2 ! ! A79 A(28,30,34) 121.0629 estimate D2E/DX2 ! ! A80 A(29,30,31) 101.3667 estimate D2E/DX2 ! ! A81 A(29,30,32) 133.527 estimate D2E/DX2 ! ! A82 A(29,30,34) 90.1926 estimate D2E/DX2 ! ! A83 A(31,30,32) 107.4488 estimate D2E/DX2 ! ! A84 A(31,30,34) 104.4672 estimate D2E/DX2 ! ! A85 A(32,30,34) 115.9836 estimate D2E/DX2 ! ! A86 A(1,32,4) 70.9999 estimate D2E/DX2 ! ! A87 A(1,32,15) 73.475 estimate D2E/DX2 ! ! A88 A(1,32,18) 70.3713 estimate D2E/DX2 ! ! A89 A(1,32,27) 72.175 estimate D2E/DX2 ! ! A90 A(4,32,15) 56.7848 estimate D2E/DX2 ! ! A91 A(4,32,18) 56.9056 estimate D2E/DX2 ! ! A92 A(4,32,27) 110.5433 estimate D2E/DX2 ! ! A93 A(4,32,28) 92.4361 estimate D2E/DX2 ! ! A94 A(4,32,30) 142.8381 estimate D2E/DX2 ! ! A95 A(15,32,18) 111.2667 estimate D2E/DX2 ! ! A96 A(15,32,27) 145.6499 estimate D2E/DX2 ! ! A97 A(15,32,28) 74.877 estimate D2E/DX2 ! ! A98 A(18,32,27) 55.9928 estimate D2E/DX2 ! ! A99 A(18,32,28) 91.8751 estimate D2E/DX2 ! ! A100 A(18,32,30) 149.9484 estimate D2E/DX2 ! ! A101 A(27,32,28) 74.0047 estimate D2E/DX2 ! ! A102 A(27,32,30) 95.4361 estimate D2E/DX2 ! ! A103 A(30,34,35) 108.8493 estimate D2E/DX2 ! ! A104 A(30,34,36) 112.7788 estimate D2E/DX2 ! ! A105 A(30,34,37) 109.5603 estimate D2E/DX2 ! ! A106 A(35,34,36) 106.7969 estimate D2E/DX2 ! ! A107 A(35,34,37) 108.5515 estimate D2E/DX2 ! ! A108 A(36,34,37) 110.1795 estimate D2E/DX2 ! ! A109 A(34,37,38) 109.4474 estimate D2E/DX2 ! ! A110 A(34,37,39) 108.6349 estimate D2E/DX2 ! ! A111 A(34,37,40) 113.2896 estimate D2E/DX2 ! ! A112 A(38,37,39) 105.7926 estimate D2E/DX2 ! ! A113 A(38,37,40) 110.0449 estimate D2E/DX2 ! ! A114 A(39,37,40) 109.3484 estimate D2E/DX2 ! ! A115 A(37,40,41) 109.3521 estimate D2E/DX2 ! ! A116 A(37,40,42) 109.1865 estimate D2E/DX2 ! ! A117 A(37,40,43) 113.9206 estimate D2E/DX2 ! ! A118 A(41,40,42) 106.1862 estimate D2E/DX2 ! ! A119 A(41,40,43) 108.7613 estimate D2E/DX2 ! ! A120 A(42,40,43) 109.1469 estimate D2E/DX2 ! ! A121 A(40,43,44) 109.1622 estimate D2E/DX2 ! ! A122 A(40,43,45) 109.148 estimate D2E/DX2 ! ! A123 A(40,43,46) 113.2492 estimate D2E/DX2 ! ! A124 A(44,43,45) 106.1762 estimate D2E/DX2 ! ! A125 A(44,43,46) 109.427 estimate D2E/DX2 ! ! A126 A(45,43,46) 109.4334 estimate D2E/DX2 ! ! A127 A(43,46,47) 111.4371 estimate D2E/DX2 ! ! A128 A(43,46,48) 111.1169 estimate D2E/DX2 ! ! A129 A(43,46,49) 111.1176 estimate D2E/DX2 ! ! A130 A(47,46,48) 107.6948 estimate D2E/DX2 ! ! A131 A(47,46,49) 107.6962 estimate D2E/DX2 ! ! A132 A(48,46,49) 107.598 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 40.8854 estimate D2E/DX2 ! ! D2 D(16,1,2,8) -81.9338 estimate D2E/DX2 ! ! D3 D(16,1,2,12) 162.201 estimate D2E/DX2 ! ! D4 D(28,1,2,3) -173.6403 estimate D2E/DX2 ! ! D5 D(28,1,2,8) 63.5405 estimate D2E/DX2 ! ! D6 D(28,1,2,12) -52.3247 estimate D2E/DX2 ! ! D7 D(29,1,2,3) -113.0862 estimate D2E/DX2 ! ! D8 D(29,1,2,8) 124.0946 estimate D2E/DX2 ! ! D9 D(29,1,2,12) 8.2294 estimate D2E/DX2 ! ! D10 D(30,1,2,3) -95.4011 estimate D2E/DX2 ! ! D11 D(30,1,2,8) 141.7797 estimate D2E/DX2 ! ! D12 D(30,1,2,12) 25.9145 estimate D2E/DX2 ! ! D13 D(32,1,2,3) -65.2672 estimate D2E/DX2 ! ! D14 D(32,1,2,8) 171.9136 estimate D2E/DX2 ! ! D15 D(32,1,2,12) 56.0484 estimate D2E/DX2 ! ! D16 D(2,1,16,17) -40.6831 estimate D2E/DX2 ! ! D17 D(2,1,16,20) 81.541 estimate D2E/DX2 ! ! D18 D(2,1,16,24) -162.0763 estimate D2E/DX2 ! ! D19 D(28,1,16,17) 173.9372 estimate D2E/DX2 ! ! D20 D(28,1,16,20) -63.8388 estimate D2E/DX2 ! ! D21 D(28,1,16,24) 52.5439 estimate D2E/DX2 ! ! D22 D(29,1,16,17) 111.674 estimate D2E/DX2 ! ! D23 D(29,1,16,20) -126.102 estimate D2E/DX2 ! ! D24 D(29,1,16,24) -9.7193 estimate D2E/DX2 ! ! D25 D(30,1,16,17) 93.2148 estimate D2E/DX2 ! ! D26 D(30,1,16,20) -144.5611 estimate D2E/DX2 ! ! D27 D(30,1,16,24) -28.1784 estimate D2E/DX2 ! ! D28 D(32,1,16,17) 64.6459 estimate D2E/DX2 ! ! D29 D(32,1,16,20) -173.13 estimate D2E/DX2 ! ! D30 D(32,1,16,24) -56.7473 estimate D2E/DX2 ! ! D31 D(2,1,30,15) -0.7478 estimate D2E/DX2 ! ! D32 D(2,1,30,31) -14.378 estimate D2E/DX2 ! ! D33 D(2,1,30,34) 169.2372 estimate D2E/DX2 ! ! D34 D(16,1,30,15) -138.2375 estimate D2E/DX2 ! ! D35 D(16,1,30,31) -151.8677 estimate D2E/DX2 ! ! D36 D(16,1,30,34) 31.7475 estimate D2E/DX2 ! ! D37 D(2,1,32,4) 30.3585 estimate D2E/DX2 ! ! D38 D(2,1,32,15) -29.499 estimate D2E/DX2 ! ! D39 D(2,1,32,18) 90.9978 estimate D2E/DX2 ! ! D40 D(2,1,32,27) 150.3961 estimate D2E/DX2 ! ! D41 D(16,1,32,4) -90.4747 estimate D2E/DX2 ! ! D42 D(16,1,32,15) -150.3323 estimate D2E/DX2 ! ! D43 D(16,1,32,18) -29.8354 estimate D2E/DX2 ! ! D44 D(16,1,32,27) 29.5628 estimate D2E/DX2 ! ! D45 D(29,1,32,4) 146.4955 estimate D2E/DX2 ! ! D46 D(29,1,32,15) 86.6379 estimate D2E/DX2 ! ! D47 D(29,1,32,18) -152.8652 estimate D2E/DX2 ! ! D48 D(29,1,32,27) -93.467 estimate D2E/DX2 ! ! D49 D(1,2,3,4) 72.9211 estimate D2E/DX2 ! ! D50 D(1,2,3,5) -171.6774 estimate D2E/DX2 ! ! D51 D(1,2,3,6) -49.1264 estimate D2E/DX2 ! ! D52 D(8,2,3,4) -167.5891 estimate D2E/DX2 ! ! D53 D(8,2,3,5) -52.1876 estimate D2E/DX2 ! ! D54 D(8,2,3,6) 70.3634 estimate D2E/DX2 ! ! D55 D(12,2,3,4) -46.2231 estimate D2E/DX2 ! ! D56 D(12,2,3,5) 69.1783 estimate D2E/DX2 ! ! D57 D(12,2,3,6) -168.2706 estimate D2E/DX2 ! ! D58 D(1,2,8,9) -167.2599 estimate D2E/DX2 ! ! D59 D(1,2,8,10) 74.3376 estimate D2E/DX2 ! ! D60 D(1,2,8,11) -49.3083 estimate D2E/DX2 ! ! D61 D(3,2,8,9) 71.3255 estimate D2E/DX2 ! ! D62 D(3,2,8,10) -47.077 estimate D2E/DX2 ! ! D63 D(3,2,8,11) -170.723 estimate D2E/DX2 ! ! D64 D(12,2,8,9) -51.7651 estimate D2E/DX2 ! ! D65 D(12,2,8,10) -170.1676 estimate D2E/DX2 ! ! D66 D(12,2,8,11) 66.1864 estimate D2E/DX2 ! ! D67 D(1,2,12,13) 177.9692 estimate D2E/DX2 ! ! D68 D(1,2,12,14) 58.7331 estimate D2E/DX2 ! ! D69 D(1,2,12,15) -62.6759 estimate D2E/DX2 ! ! D70 D(3,2,12,13) -61.1908 estimate D2E/DX2 ! ! D71 D(3,2,12,14) 179.5731 estimate D2E/DX2 ! ! D72 D(3,2,12,15) 58.1642 estimate D2E/DX2 ! ! D73 D(8,2,12,13) 62.7975 estimate D2E/DX2 ! ! D74 D(8,2,12,14) -56.4386 estimate D2E/DX2 ! ! D75 D(8,2,12,15) -177.8476 estimate D2E/DX2 ! ! D76 D(2,3,4,32) -34.8848 estimate D2E/DX2 ! ! D77 D(5,3,4,32) -149.8226 estimate D2E/DX2 ! ! D78 D(6,3,4,32) 90.3907 estimate D2E/DX2 ! ! D79 D(2,3,6,7) -65.037 estimate D2E/DX2 ! ! D80 D(2,3,6,17) 58.4935 estimate D2E/DX2 ! ! D81 D(2,3,6,33) 178.198 estimate D2E/DX2 ! ! D82 D(4,3,6,7) 173.4259 estimate D2E/DX2 ! ! D83 D(4,3,6,17) -63.0436 estimate D2E/DX2 ! ! D84 D(4,3,6,33) 56.6609 estimate D2E/DX2 ! ! D85 D(5,3,6,7) 55.4939 estimate D2E/DX2 ! ! D86 D(5,3,6,17) 179.0244 estimate D2E/DX2 ! ! D87 D(5,3,6,33) -61.2711 estimate D2E/DX2 ! ! D88 D(3,4,32,1) 1.1663 estimate D2E/DX2 ! ! D89 D(3,4,32,15) 83.4588 estimate D2E/DX2 ! ! D90 D(3,4,32,18) -77.3167 estimate D2E/DX2 ! ! D91 D(3,4,32,27) -60.4892 estimate D2E/DX2 ! ! D92 D(3,4,32,28) 13.3344 estimate D2E/DX2 ! ! D93 D(3,4,32,30) 70.9536 estimate D2E/DX2 ! ! D94 D(3,6,17,16) -58.4882 estimate D2E/DX2 ! ! D95 D(3,6,17,18) 62.9686 estimate D2E/DX2 ! ! D96 D(3,6,17,19) -179.0684 estimate D2E/DX2 ! ! D97 D(7,6,17,16) 65.0392 estimate D2E/DX2 ! ! D98 D(7,6,17,18) -173.5039 estimate D2E/DX2 ! ! D99 D(7,6,17,19) -55.541 estimate D2E/DX2 ! ! D100 D(33,6,17,16) -178.1894 estimate D2E/DX2 ! ! D101 D(33,6,17,18) -56.7325 estimate D2E/DX2 ! ! D102 D(33,6,17,19) 61.2304 estimate D2E/DX2 ! ! D103 D(2,12,15,30) 68.1383 estimate D2E/DX2 ! ! D104 D(2,12,15,32) 32.206 estimate D2E/DX2 ! ! D105 D(13,12,15,30) -173.8804 estimate D2E/DX2 ! ! D106 D(13,12,15,32) 150.1873 estimate D2E/DX2 ! ! D107 D(14,12,15,30) -54.8124 estimate D2E/DX2 ! ! D108 D(14,12,15,32) -90.7447 estimate D2E/DX2 ! ! D109 D(12,15,30,1) -37.8977 estimate D2E/DX2 ! ! D110 D(12,15,30,28) -13.2785 estimate D2E/DX2 ! ! D111 D(12,15,30,29) 32.3342 estimate D2E/DX2 ! ! D112 D(12,15,30,31) 130.0228 estimate D2E/DX2 ! ! D113 D(12,15,30,34) 176.9806 estimate D2E/DX2 ! ! D114 D(12,15,32,1) 0.1515 estimate D2E/DX2 ! ! D115 D(12,15,32,4) -77.6291 estimate D2E/DX2 ! ! D116 D(12,15,32,18) -60.4109 estimate D2E/DX2 ! ! D117 D(12,15,32,27) -0.0255 estimate D2E/DX2 ! ! D118 D(12,15,32,28) 25.6432 estimate D2E/DX2 ! ! D119 D(1,16,17,6) 48.9986 estimate D2E/DX2 ! ! D120 D(1,16,17,18) -72.8457 estimate D2E/DX2 ! ! D121 D(1,16,17,19) 171.6459 estimate D2E/DX2 ! ! D122 D(20,16,17,6) -69.9672 estimate D2E/DX2 ! ! D123 D(20,16,17,18) 168.1885 estimate D2E/DX2 ! ! D124 D(20,16,17,19) 52.68 estimate D2E/DX2 ! ! D125 D(24,16,17,6) 168.1467 estimate D2E/DX2 ! ! D126 D(24,16,17,18) 46.3024 estimate D2E/DX2 ! ! D127 D(24,16,17,19) -69.206 estimate D2E/DX2 ! ! D128 D(1,16,20,21) 167.6288 estimate D2E/DX2 ! ! D129 D(1,16,20,22) -73.8472 estimate D2E/DX2 ! ! D130 D(1,16,20,23) 50.4 estimate D2E/DX2 ! ! D131 D(17,16,20,21) -71.5345 estimate D2E/DX2 ! ! D132 D(17,16,20,22) 46.9894 estimate D2E/DX2 ! ! D133 D(17,16,20,23) 171.2367 estimate D2E/DX2 ! ! D134 D(24,16,20,21) 51.8985 estimate D2E/DX2 ! ! D135 D(24,16,20,22) 170.4224 estimate D2E/DX2 ! ! D136 D(24,16,20,23) -65.3303 estimate D2E/DX2 ! ! D137 D(1,16,24,25) -178.1113 estimate D2E/DX2 ! ! D138 D(1,16,24,26) -58.8772 estimate D2E/DX2 ! ! D139 D(1,16,24,27) 62.4253 estimate D2E/DX2 ! ! D140 D(17,16,24,25) 61.2304 estimate D2E/DX2 ! ! D141 D(17,16,24,26) -179.5355 estimate D2E/DX2 ! ! D142 D(17,16,24,27) -58.233 estimate D2E/DX2 ! ! D143 D(20,16,24,25) -62.8154 estimate D2E/DX2 ! ! D144 D(20,16,24,26) 56.4187 estimate D2E/DX2 ! ! D145 D(20,16,24,27) 177.7212 estimate D2E/DX2 ! ! D146 D(6,17,18,32) -89.4168 estimate D2E/DX2 ! ! D147 D(16,17,18,32) 35.9218 estimate D2E/DX2 ! ! D148 D(19,17,18,32) 150.8268 estimate D2E/DX2 ! ! D149 D(17,18,32,1) -2.4263 estimate D2E/DX2 ! ! D150 D(17,18,32,4) 77.1956 estimate D2E/DX2 ! ! D151 D(17,18,32,15) 60.0019 estimate D2E/DX2 ! ! D152 D(17,18,32,27) -83.717 estimate D2E/DX2 ! ! D153 D(17,18,32,28) -14.4907 estimate D2E/DX2 ! ! D154 D(17,18,32,30) -63.4299 estimate D2E/DX2 ! ! D155 D(16,24,27,32) -32.1066 estimate D2E/DX2 ! ! D156 D(25,24,27,32) -150.1703 estimate D2E/DX2 ! ! D157 D(26,24,27,32) 90.3315 estimate D2E/DX2 ! ! D158 D(24,27,32,1) -0.1505 estimate D2E/DX2 ! ! D159 D(24,27,32,4) 60.7905 estimate D2E/DX2 ! ! D160 D(24,27,32,15) 0.0277 estimate D2E/DX2 ! ! D161 D(24,27,32,18) 77.8021 estimate D2E/DX2 ! ! D162 D(24,27,32,28) -25.758 estimate D2E/DX2 ! ! D163 D(24,27,32,30) -92.1532 estimate D2E/DX2 ! ! D164 D(29,28,32,4) 147.5945 estimate D2E/DX2 ! ! D165 D(29,28,32,15) 93.0063 estimate D2E/DX2 ! ! D166 D(29,28,32,18) -155.4584 estimate D2E/DX2 ! ! D167 D(29,28,32,27) -101.7233 estimate D2E/DX2 ! ! D168 D(29,30,32,4) -66.5559 estimate D2E/DX2 ! ! D169 D(29,30,32,18) 51.8236 estimate D2E/DX2 ! ! D170 D(29,30,32,27) 68.605 estimate D2E/DX2 ! ! D171 D(31,30,32,4) 59.1408 estimate D2E/DX2 ! ! D172 D(31,30,32,18) 177.5203 estimate D2E/DX2 ! ! D173 D(31,30,32,27) -165.6983 estimate D2E/DX2 ! ! D174 D(34,30,32,4) 175.5331 estimate D2E/DX2 ! ! D175 D(34,30,32,18) -66.0874 estimate D2E/DX2 ! ! D176 D(34,30,32,27) -49.306 estimate D2E/DX2 ! ! D177 D(1,30,34,35) -11.4765 estimate D2E/DX2 ! ! D178 D(1,30,34,36) -129.8061 estimate D2E/DX2 ! ! D179 D(1,30,34,37) 107.0831 estimate D2E/DX2 ! ! D180 D(15,30,34,35) 127.9678 estimate D2E/DX2 ! ! D181 D(15,30,34,36) 9.6382 estimate D2E/DX2 ! ! D182 D(15,30,34,37) -113.4726 estimate D2E/DX2 ! ! D183 D(28,30,34,35) -40.612 estimate D2E/DX2 ! ! D184 D(28,30,34,36) -158.9417 estimate D2E/DX2 ! ! D185 D(28,30,34,37) 77.9476 estimate D2E/DX2 ! ! D186 D(29,30,34,35) -86.6537 estimate D2E/DX2 ! ! D187 D(29,30,34,36) 155.0167 estimate D2E/DX2 ! ! D188 D(29,30,34,37) 31.9059 estimate D2E/DX2 ! ! D189 D(31,30,34,35) 171.5513 estimate D2E/DX2 ! ! D190 D(31,30,34,36) 53.2217 estimate D2E/DX2 ! ! D191 D(31,30,34,37) -69.8891 estimate D2E/DX2 ! ! D192 D(32,30,34,35) 53.5013 estimate D2E/DX2 ! ! D193 D(32,30,34,36) -64.8283 estimate D2E/DX2 ! ! D194 D(32,30,34,37) 172.0609 estimate D2E/DX2 ! ! D195 D(30,34,37,38) -59.0232 estimate D2E/DX2 ! ! D196 D(30,34,37,39) 56.0425 estimate D2E/DX2 ! ! D197 D(30,34,37,40) 177.7655 estimate D2E/DX2 ! ! D198 D(35,34,37,38) 59.7209 estimate D2E/DX2 ! ! D199 D(35,34,37,39) 174.7866 estimate D2E/DX2 ! ! D200 D(35,34,37,40) -63.4904 estimate D2E/DX2 ! ! D201 D(36,34,37,38) 176.3422 estimate D2E/DX2 ! ! D202 D(36,34,37,39) -68.592 estimate D2E/DX2 ! ! D203 D(36,34,37,40) 53.131 estimate D2E/DX2 ! ! D204 D(34,37,40,41) -56.8273 estimate D2E/DX2 ! ! D205 D(34,37,40,42) 58.9608 estimate D2E/DX2 ! ! D206 D(34,37,40,43) -178.7453 estimate D2E/DX2 ! ! D207 D(38,37,40,41) -179.7089 estimate D2E/DX2 ! ! D208 D(38,37,40,42) -63.9208 estimate D2E/DX2 ! ! D209 D(38,37,40,43) 58.3731 estimate D2E/DX2 ! ! D210 D(39,37,40,41) 64.4954 estimate D2E/DX2 ! ! D211 D(39,37,40,42) -179.7165 estimate D2E/DX2 ! ! D212 D(39,37,40,43) -57.4226 estimate D2E/DX2 ! ! D213 D(37,40,43,44) -57.979 estimate D2E/DX2 ! ! D214 D(37,40,43,45) 57.6705 estimate D2E/DX2 ! ! D215 D(37,40,43,46) 179.8447 estimate D2E/DX2 ! ! D216 D(41,40,43,44) 179.7774 estimate D2E/DX2 ! ! D217 D(41,40,43,45) -64.5731 estimate D2E/DX2 ! ! D218 D(41,40,43,46) 57.6011 estimate D2E/DX2 ! ! D219 D(42,40,43,44) 64.3367 estimate D2E/DX2 ! ! D220 D(42,40,43,45) 179.9862 estimate D2E/DX2 ! ! D221 D(42,40,43,46) -57.8396 estimate D2E/DX2 ! ! D222 D(40,43,46,47) 179.9554 estimate D2E/DX2 ! ! D223 D(40,43,46,48) -59.9332 estimate D2E/DX2 ! ! D224 D(40,43,46,49) 59.8417 estimate D2E/DX2 ! ! D225 D(44,43,46,47) 57.9269 estimate D2E/DX2 ! ! D226 D(44,43,46,48) 178.0383 estimate D2E/DX2 ! ! D227 D(44,43,46,49) -62.1868 estimate D2E/DX2 ! ! D228 D(45,43,46,47) -58.0297 estimate D2E/DX2 ! ! D229 D(45,43,46,48) 62.0818 estimate D2E/DX2 ! ! D230 D(45,43,46,49) -178.1433 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 294 maximum allowed number of steps= 294. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.465909 -0.012765 -0.116028 2 6 0 2.575194 -1.116791 -0.342090 3 6 0 3.921195 -0.633661 0.190538 4 1 0 3.884621 -0.655093 1.282579 5 1 0 4.669399 -1.369181 -0.127952 6 6 0 4.321121 0.770231 -0.271867 7 1 0 4.481030 0.800368 -1.354210 8 6 0 2.610095 -1.419365 -1.859464 9 1 0 3.200478 -2.328891 -1.976716 10 1 0 3.084686 -0.635352 -2.452522 11 1 0 1.607703 -1.604559 -2.250601 12 6 0 2.119557 -2.379371 0.381177 13 1 0 2.867601 -3.153546 0.195042 14 1 0 1.158955 -2.729331 0.016317 15 1 0 2.048344 -2.185109 1.452407 16 6 0 1.848572 1.495473 -0.375078 17 6 0 3.254880 1.780846 0.159401 18 1 0 3.207704 1.802416 1.251186 19 1 0 3.522139 2.788604 -0.180732 20 6 0 1.741527 1.730567 -1.900439 21 1 0 1.786343 2.810578 -2.042592 22 1 0 2.545161 1.288269 -2.479438 23 1 0 0.786332 1.378601 -2.287993 24 6 0 0.808202 2.358611 0.321115 25 1 0 1.050995 3.395685 0.115597 26 1 0 -0.193836 2.151304 -0.051944 27 1 0 0.841411 2.175849 1.394980 28 8 0 0.374884 -0.321912 -0.381568 29 1 0 -0.453777 -0.672098 1.639558 30 6 0 0.105313 -0.510311 2.192629 31 1 0 0.127769 -1.525239 2.806207 32 8 0 1.438834 -0.024896 2.123118 33 1 0 5.278230 1.040195 0.183809 34 6 0 -0.901526 0.381307 2.957154 35 1 0 -0.866232 1.395624 2.538450 36 1 0 -0.665047 0.470370 4.022528 37 6 0 -2.325619 -0.175117 2.773831 38 1 0 -2.572920 -0.197895 1.710651 39 1 0 -2.338998 -1.226243 3.107721 40 6 0 -3.383427 0.611648 3.539667 41 1 0 -3.121590 0.631748 4.603630 42 1 0 -3.371272 1.656091 3.201732 43 6 0 -4.802888 0.051771 3.391704 44 1 0 -5.073336 0.032464 2.328868 45 1 0 -4.815000 -0.991857 3.729114 46 6 0 -5.852309 0.851183 4.169979 47 1 0 -6.852636 0.427313 4.043268 48 1 0 -5.627462 0.858957 5.241451 49 1 0 -5.886461 1.891778 3.831370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.581294 0.000000 3 C 2.551063 1.526049 0.000000 4 H 2.866854 2.137127 1.092863 0.000000 5 H 3.478844 2.120201 1.096465 1.765048 0.000000 6 C 2.964727 2.571778 1.531232 2.153691 2.172347 7 H 3.359350 2.886537 2.180849 3.070297 2.499227 8 C 2.515403 1.547641 2.557112 3.475768 2.690982 9 H 3.440251 2.128889 2.844333 3.727285 2.548863 10 H 2.909855 2.223801 2.772276 3.819851 2.907481 11 H 2.666517 2.194623 3.500578 4.309200 3.732965 12 C 2.505053 1.524739 2.515899 2.626997 2.789514 13 H 3.453406 2.126590 2.731282 2.908493 2.556318 14 H 2.737054 2.175885 3.471621 3.651731 3.767498 15 H 2.741951 2.153856 2.739868 2.396185 3.167523 16 C 1.577441 2.711640 3.024715 3.393856 4.027950 17 C 2.548199 3.018239 2.504953 2.755341 3.464983 18 H 2.863216 3.385316 2.751093 2.549226 3.754677 19 H 3.475620 4.021797 3.465398 3.759218 4.313487 20 C 2.509840 3.351253 3.835715 4.518388 4.617638 21 H 3.433015 4.351807 4.626796 5.241222 5.426624 22 H 2.905715 3.217681 3.565958 4.441124 4.135688 23 H 2.667425 3.635044 4.474336 5.146289 5.224394 24 C 2.499419 3.954810 4.319892 4.412616 5.385809 25 H 3.441415 4.784882 4.947655 5.079378 5.987997 26 H 2.728013 4.293269 4.974767 5.127439 6.004219 27 H 2.731881 4.106689 4.339251 4.157883 5.435076 28 O 1.164654 2.339819 3.605664 3.898544 4.427635 29 H 2.683654 3.646827 4.608852 4.353093 5.464151 30 C 2.725559 3.590673 4.310979 3.890029 5.191689 31 H 3.552134 4.008552 4.693263 4.146388 5.409256 32 O 2.239343 2.925884 3.204306 2.661866 4.160645 33 H 3.966411 3.497937 2.154851 2.454270 2.504588 34 C 3.899293 5.021642 5.651811 5.175474 6.604339 35 H 3.803774 5.143263 5.705273 5.324778 6.737734 36 H 4.679961 5.662873 6.077553 5.428947 7.004766 37 C 4.770045 5.883339 6.775423 6.404787 7.666577 38 H 4.436572 5.617935 6.683874 6.487843 7.563303 39 H 5.132485 6.005203 6.931892 6.510821 7.720598 40 C 6.104921 7.318518 8.131726 7.715154 9.067696 41 H 6.613298 7.744087 8.406989 7.859538 9.332261 42 H 6.098437 7.457078 8.215250 7.853197 9.213656 43 C 7.183743 8.351218 9.318096 8.967769 10.204475 44 H 6.981496 8.182592 9.269184 9.045023 10.145021 45 H 7.429237 8.438322 9.432440 9.043359 10.245641 46 C 8.524821 9.759841 10.656552 10.267120 11.580525 47 H 9.310833 10.511879 11.491067 11.139196 12.384820 48 H 8.931875 10.117464 10.904883 10.413680 11.824569 49 H 8.559590 9.902972 10.762138 10.414266 11.736109 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 3.200376 2.946675 0.000000 9 H 3.710378 3.437963 1.090659 0.000000 10 H 2.873968 2.284154 1.091618 1.762916 0.000000 11 H 4.113107 3.852687 1.091822 1.771045 1.778093 12 C 3.897864 4.324218 2.486506 2.594340 3.464524 13 H 4.210315 4.542771 2.700868 2.346784 3.660331 14 H 4.725387 5.037192 2.709312 2.881033 3.766743 15 H 4.107636 4.765305 3.445347 3.620355 4.327149 16 C 2.578784 2.893390 3.358512 4.361038 3.222447 17 C 1.531080 2.180779 3.838348 4.632051 3.562179 18 H 2.150533 3.068151 4.518092 5.242814 4.435685 19 H 2.172673 2.499921 4.621360 5.433027 4.132296 20 C 3.198249 2.944234 3.267746 4.314343 2.776048 21 H 3.704535 3.431640 4.313296 5.330878 3.705155 22 H 2.880237 2.291675 2.778465 3.710258 1.998031 23 H 4.114561 3.854491 3.367248 4.435143 3.060312 24 C 3.900664 4.327182 4.719623 5.742446 4.673249 25 H 4.211515 4.545453 5.432897 6.462880 5.194265 26 H 4.726581 5.037390 4.886597 5.941234 4.927163 27 H 4.106400 4.764118 5.161900 6.101329 5.266726 28 O 4.096047 4.366461 2.895643 3.815291 3.424927 29 H 5.341677 5.956771 4.710507 5.401479 5.409916 30 C 5.048422 5.783152 4.849719 5.501883 5.519939 31 H 5.685765 6.455106 5.285985 5.741407 6.098318 32 O 3.830895 4.693381 4.379196 5.021994 4.900813 33 H 1.093882 1.748870 4.164534 4.509508 3.816980 34 C 6.152551 6.909080 6.226854 6.965248 6.796181 35 H 5.932759 6.640809 6.273010 7.127192 6.681648 36 H 6.587383 7.449854 6.992531 7.666099 7.563689 37 C 7.372185 8.020147 6.883084 7.598960 7.536444 38 H 7.238470 7.755521 6.411034 7.174256 7.037889 39 H 7.730764 8.398140 7.014538 7.599548 7.789853 40 C 8.597267 9.264736 8.318530 9.078825 8.904933 41 H 8.898516 9.660441 8.878675 9.593481 9.482230 42 H 8.486669 9.118526 8.417297 9.267378 8.882606 43 C 9.858269 10.453479 9.202789 9.926800 9.840779 44 H 9.775681 10.268430 8.870459 9.621333 9.479504 45 H 10.128253 10.745624 9.303064 9.929353 10.037169 46 C 11.101136 11.717386 10.635876 11.395073 11.222174 47 H 11.982939 12.558819 11.304678 12.037523 11.919518 48 H 11.374482 12.070120 11.111755 11.840474 11.718861 49 H 11.058443 11.643294 10.748987 11.581035 11.240781 11 12 13 14 15 11 H 0.000000 12 C 2.790803 0.000000 13 H 3.157194 1.092503 0.000000 14 H 2.570098 1.085519 1.769568 0.000000 15 H 3.774052 1.091028 1.786062 1.774696 0.000000 16 C 3.631226 3.957243 4.793416 4.298573 4.114158 17 C 4.470153 4.318049 4.949695 4.975447 4.342395 18 H 5.141011 4.407757 5.078648 5.124354 4.157519 19 H 5.220087 5.384324 5.989889 6.005920 5.438477 20 C 3.356127 4.715959 5.432646 4.889175 5.164129 21 H 4.423643 5.737705 6.461184 5.943342 6.102504 22 H 3.049532 4.670743 5.194856 4.928638 5.269781 23 H 3.094397 4.798365 5.571131 4.724807 5.318204 24 C 4.791622 4.916476 5.885651 5.109118 4.843879 25 H 5.559789 5.879084 6.796970 6.126772 5.824691 26 H 4.710217 5.105526 6.129831 5.065106 5.108319 27 H 5.307443 4.838541 5.826470 5.105128 4.525256 28 O 2.580370 2.803355 3.816316 2.562957 3.104100 29 H 4.500280 3.334719 4.390417 3.077015 2.929989 30 C 4.816311 3.291189 4.313616 3.281851 2.669878 31 H 5.269516 3.252312 4.120224 3.208842 2.440658 32 O 4.653307 3.006875 3.943007 3.439609 2.342622 33 H 5.137494 4.659356 4.837223 5.586216 4.737519 34 C 6.112332 4.835695 5.859246 4.750808 4.189569 35 H 6.168992 5.274405 6.334668 5.241926 4.742983 36 H 6.987336 5.397637 6.345236 5.441948 4.584712 37 C 6.539055 5.508459 6.518491 5.125441 4.991771 38 H 5.928561 5.342816 6.374340 4.817243 5.037042 39 H 6.665672 5.351865 6.269519 4.904256 4.786257 40 C 7.959281 7.014634 8.027363 6.649013 6.456209 41 H 8.622515 7.373301 8.344729 7.117820 6.677807 42 H 8.071553 7.374936 8.431864 7.064117 6.869293 43 C 8.699121 7.930572 8.906689 7.394007 7.463504 44 H 8.263635 7.832506 8.818297 7.198393 7.510269 45 H 8.796790 7.824446 8.728397 7.245124 7.328897 46 C 10.144274 9.399050 10.386280 8.901169 8.889577 47 H 10.738651 10.089035 11.050539 9.506120 9.631446 48 H 10.702680 9.701821 10.664545 9.286188 9.085218 49 H 10.265342 9.707877 10.738332 9.249171 9.232638 16 17 18 19 20 16 C 0.000000 17 C 1.531277 0.000000 18 H 2.141539 1.093017 0.000000 19 H 2.123861 1.096674 1.766869 0.000000 20 C 1.547079 2.556503 3.476719 2.692102 0.000000 21 H 2.124612 2.840021 3.726343 2.545583 1.090248 22 H 2.226320 2.776653 3.823724 2.913682 1.084756 23 H 2.191177 3.499324 4.309112 3.730053 1.089255 24 C 1.520546 2.519166 2.632868 2.793242 2.490148 25 H 2.118418 2.732532 2.911952 2.561818 2.704414 26 H 2.169323 3.474989 3.659282 3.772427 2.709167 27 H 2.147182 2.739985 2.399890 3.169328 3.445036 28 O 2.339805 3.606746 3.899170 4.429544 2.896093 29 H 3.749391 4.686356 4.436270 5.576542 4.808715 30 C 3.695300 4.393539 3.982443 5.309462 4.944890 31 H 4.712371 5.264466 4.793472 6.249223 5.946176 32 O 2.953031 3.227214 2.688538 4.190903 4.400260 33 H 3.504595 2.154787 2.450990 2.504731 4.162808 34 C 4.461858 5.202100 4.670723 5.933820 5.692314 35 H 3.983563 4.774079 4.291793 5.347162 5.159102 36 H 5.167984 5.657466 4.944986 6.369783 6.516228 37 C 5.489114 6.465524 6.070152 7.190922 6.482446 38 H 5.173717 6.347050 6.134164 7.046010 5.947553 39 H 6.088790 7.001903 6.586759 7.828528 7.104581 40 C 6.593951 7.540580 7.078000 8.140476 7.557241 41 H 7.087740 7.856906 7.257362 8.466480 8.195134 42 H 6.329782 7.292272 6.863597 7.761621 7.223462 43 C 7.779129 8.852407 8.474442 9.463542 8.582220 44 H 7.573938 8.781948 8.536378 9.368916 8.198350 45 H 8.211845 9.249524 8.849399 9.954229 9.060436 46 C 8.965279 9.994494 9.565983 10.514873 9.761641 47 H 9.817014 10.912303 10.530768 11.447874 10.530231 48 H 9.372387 10.274878 9.740251 10.809200 10.298946 49 H 8.813739 9.851892 9.453527 10.267571 9.542842 21 22 23 24 25 21 H 0.000000 22 H 1.756150 0.000000 23 H 1.763747 1.771522 0.000000 24 C 2.597719 3.464932 2.787175 0.000000 25 H 2.353905 3.661686 3.148955 1.084762 0.000000 26 H 2.884169 3.760274 2.560803 1.089142 1.768095 27 H 3.621143 4.324544 3.768677 1.089812 1.780097 28 O 3.816243 3.421088 2.587565 2.804769 3.811145 29 H 5.541245 5.459194 4.600967 3.537807 4.597135 30 C 5.638374 5.569197 4.909964 3.496760 4.523846 31 H 6.712751 6.457372 5.900582 4.660790 5.683944 32 O 5.051120 4.912421 4.674769 3.053853 3.985089 33 H 4.503820 3.824146 5.138236 4.662427 4.839680 34 C 6.174420 6.500674 5.599556 3.712358 4.579657 35 H 5.479434 6.068635 5.101550 2.940688 3.680519 36 H 6.947774 7.297257 6.538659 4.408670 5.173623 37 C 7.001467 7.311828 6.141689 4.717672 5.587339 38 H 6.491604 6.779401 5.455187 4.460776 5.347034 39 H 7.735637 7.835440 6.757709 5.524601 6.465839 40 C 7.919813 8.475588 7.206714 5.566032 6.256134 41 H 8.544435 9.094665 7.957645 6.063436 6.722518 42 H 7.445587 8.210674 6.892006 5.124402 5.666292 43 C 8.975553 9.486467 8.078293 6.799585 7.495504 44 H 8.595509 9.096062 7.580448 6.635851 7.329206 45 H 9.557658 9.895305 8.555675 7.379735 8.168104 46 C 10.039137 10.720228 9.276590 7.838909 8.400483 47 H 10.832802 11.471945 9.967128 8.733429 9.311563 48 H 10.574999 11.251142 9.904510 8.238716 8.792676 49 H 9.706675 10.549065 9.068413 7.573529 8.012303 26 27 28 29 30 26 H 0.000000 27 H 1.779305 0.000000 28 O 2.559080 3.100416 0.000000 29 H 3.301567 3.138173 2.212297 0.000000 30 C 3.494538 2.897161 2.595121 0.802897 0.000000 31 H 4.667914 4.024786 3.416280 1.557920 1.186196 32 O 3.483153 2.393821 2.737455 2.057833 1.420823 33 H 5.588707 4.737300 5.120331 6.156871 5.761814 34 C 3.562076 2.949339 3.642911 1.745337 1.546999 35 H 2.780883 2.198254 3.607881 2.292073 2.167044 36 H 4.432708 3.475929 4.594043 2.651116 2.214434 37 C 4.235769 4.178319 4.155816 2.244406 2.521821 38 H 3.779619 4.170367 3.616947 2.172715 2.739131 39 H 5.098336 4.962128 4.511996 2.452884 2.706401 40 C 5.044175 4.989555 5.511127 3.720385 3.904435 41 H 5.705713 5.327763 6.163359 4.195589 4.186900 42 H 4.574685 4.613155 5.548533 4.046311 4.218795 43 C 6.124550 6.352694 6.417674 4.744341 5.083715 44 H 5.828145 6.360069 6.095502 4.723545 5.208797 45 H 6.747668 6.890394 6.654429 4.846520 5.177080 46 C 7.178667 7.366223 7.801965 6.153663 6.423149 47 H 8.005156 8.322810 8.507500 6.923288 7.260651 48 H 7.695095 7.640410 8.309089 6.487278 6.635881 49 H 6.895902 7.161072 7.864713 6.394651 6.660095 31 32 33 34 35 31 H 0.000000 32 O 2.106307 0.000000 33 H 6.323422 4.431286 0.000000 34 C 2.171900 2.517519 6.805510 0.000000 35 H 3.096962 2.739290 6.589771 1.097906 0.000000 36 H 2.467884 2.877388 7.098099 1.094932 1.760414 37 C 2.800534 3.823232 8.124267 1.539888 2.156952 38 H 3.202469 4.036611 8.093496 2.163978 2.477365 39 H 2.503048 4.084690 8.468067 2.161762 3.060604 40 C 4.175254 5.066162 9.298911 2.559729 2.820164 41 H 4.294375 5.232742 9.500454 2.775300 3.152002 42 H 4.745586 5.208286 9.181562 2.790078 2.604422 43 C 5.209716 6.369794 10.625277 3.939296 4.246321 44 H 5.450301 6.515672 10.619403 4.233253 4.427398 45 H 5.056404 6.528758 10.889064 4.218623 4.765555 46 C 6.577886 7.623511 11.824304 5.118787 5.274397 47 H 7.353151 8.522907 12.744762 6.049584 6.248131 48 H 6.688609 7.774171 12.022758 5.270734 5.501230 49 H 6.992705 7.762198 11.776257 5.281605 5.207736 36 37 38 39 40 36 H 0.000000 37 C 2.175637 0.000000 38 H 3.071048 1.091801 0.000000 39 H 2.552935 1.102963 1.750435 0.000000 40 C 2.764544 1.524619 2.158143 2.157603 0.000000 41 H 2.529491 2.152386 3.059195 2.510443 1.095892 42 H 3.066479 2.151700 2.509572 3.063050 1.097820 43 C 4.206530 2.563222 2.803753 2.790111 1.533044 44 H 4.742706 2.791242 2.585989 3.109270 2.158073 45 H 4.409797 2.788664 3.119534 2.563523 2.157897 46 C 5.203311 3.929385 4.231223 4.217516 2.559306 47 H 6.187774 4.740071 4.914057 4.897185 3.510414 48 H 5.124679 4.249779 4.786827 4.440142 2.827176 49 H 5.414804 4.250887 4.454631 4.778098 2.826482 41 42 43 44 45 41 H 0.000000 42 H 1.754120 0.000000 43 C 2.152185 2.158577 0.000000 44 H 3.056631 2.508999 1.096875 0.000000 45 H 2.503699 3.061717 1.096883 1.754041 0.000000 46 C 2.773631 2.782252 1.531684 2.160275 2.160363 47 H 3.778426 3.786552 2.183354 2.502195 2.502938 48 H 2.595734 3.144244 2.180146 3.077870 2.524435 49 H 3.135055 2.603492 2.180152 2.525021 3.077960 46 47 48 49 46 C 0.000000 47 H 1.093790 0.000000 48 H 1.094837 1.767204 0.000000 49 H 1.094833 1.767216 1.766954 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8037064 0.1698290 0.1611012 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1504.0628828393 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.02058 SCF Done: E(RB3LYP) = -795.463038996 A.U. after 17 cycles Convg = 0.5040D-08 -V/T = 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18084 -19.07768 -14.48971 -10.23691 -10.23639 Alpha occ. eigenvalues -- -10.17367 -10.17297 -10.17274 -10.17239 -10.17199 Alpha occ. eigenvalues -- -10.17076 -10.16139 -10.15977 -10.15948 -10.15945 Alpha occ. eigenvalues -- -10.15910 -10.15526 -10.15264 -1.22106 -0.92756 Alpha occ. eigenvalues -- -0.87678 -0.83232 -0.80574 -0.77426 -0.76726 Alpha occ. eigenvalues -- -0.72958 -0.70574 -0.70533 -0.69539 -0.69036 Alpha occ. eigenvalues -- -0.63341 -0.61554 -0.61274 -0.58719 -0.57498 Alpha occ. eigenvalues -- -0.55038 -0.52051 -0.50823 -0.50657 -0.47927 Alpha occ. eigenvalues -- -0.47821 -0.45551 -0.44754 -0.44219 -0.43351 Alpha occ. eigenvalues -- -0.42865 -0.42471 -0.41998 -0.41800 -0.40531 Alpha occ. eigenvalues -- -0.40433 -0.40237 -0.39189 -0.38913 -0.38247 Alpha occ. eigenvalues -- -0.38052 -0.37475 -0.36436 -0.35736 -0.35382 Alpha occ. eigenvalues -- -0.34673 -0.34401 -0.33947 -0.33007 -0.32924 Alpha occ. eigenvalues -- -0.32740 -0.32579 -0.32075 -0.31630 -0.28011 Alpha occ. eigenvalues -- -0.23995 -0.22356 Alpha virt. eigenvalues -- -0.09821 0.00256 0.00969 0.01120 0.01717 Alpha virt. eigenvalues -- 0.01968 0.02438 0.02744 0.03255 0.03396 Alpha virt. eigenvalues -- 0.04197 0.04326 0.04649 0.05454 0.05546 Alpha virt. eigenvalues -- 0.06125 0.06419 0.06671 0.06793 0.07394 Alpha virt. eigenvalues -- 0.07441 0.07751 0.07978 0.08585 0.09124 Alpha virt. eigenvalues -- 0.09410 0.09783 0.10014 0.10224 0.10441 Alpha virt. eigenvalues -- 0.10769 0.11001 0.11214 0.11800 0.11897 Alpha virt. eigenvalues -- 0.12431 0.12873 0.13393 0.13596 0.14262 Alpha virt. eigenvalues -- 0.14423 0.14974 0.15236 0.15451 0.15796 Alpha virt. eigenvalues -- 0.16004 0.16185 0.16355 0.16709 0.16934 Alpha virt. eigenvalues -- 0.17180 0.17599 0.18187 0.18299 0.18587 Alpha virt. eigenvalues -- 0.18891 0.19110 0.19408 0.19919 0.20196 Alpha virt. eigenvalues -- 0.20268 0.20426 0.20631 0.20929 0.21125 Alpha virt. eigenvalues -- 0.21204 0.21538 0.21982 0.22179 0.22457 Alpha virt. eigenvalues -- 0.22841 0.23182 0.23273 0.23681 0.23946 Alpha virt. eigenvalues -- 0.24497 0.24539 0.24848 0.25254 0.25476 Alpha virt. eigenvalues -- 0.25585 0.26053 0.26207 0.26551 0.27071 Alpha virt. eigenvalues -- 0.27187 0.27622 0.27847 0.28461 0.28626 Alpha virt. eigenvalues -- 0.28977 0.29471 0.29652 0.30384 0.30602 Alpha virt. eigenvalues -- 0.31062 0.31426 0.32059 0.32187 0.32511 Alpha virt. eigenvalues -- 0.32599 0.32702 0.33473 0.34386 0.34747 Alpha virt. eigenvalues -- 0.35139 0.35444 0.36423 0.37117 0.37416 Alpha virt. eigenvalues -- 0.38028 0.38529 0.39410 0.40176 0.41084 Alpha virt. eigenvalues -- 0.41959 0.42295 0.42999 0.43503 0.43892 Alpha virt. eigenvalues -- 0.44663 0.45381 0.46716 0.47279 0.47984 Alpha virt. eigenvalues -- 0.48968 0.49195 0.49916 0.50832 0.51236 Alpha virt. eigenvalues -- 0.51713 0.52479 0.53323 0.53690 0.53879 Alpha virt. eigenvalues -- 0.54434 0.55382 0.56352 0.56988 0.57250 Alpha virt. eigenvalues -- 0.57890 0.58781 0.59530 0.60051 0.60220 Alpha virt. eigenvalues -- 0.60422 0.60883 0.61559 0.62091 0.62308 Alpha virt. eigenvalues -- 0.63049 0.63203 0.63652 0.64491 0.64561 Alpha virt. eigenvalues -- 0.65282 0.66301 0.66502 0.66708 0.67175 Alpha virt. eigenvalues -- 0.67913 0.68070 0.68439 0.68594 0.68976 Alpha virt. eigenvalues -- 0.69186 0.69904 0.70318 0.70382 0.71309 Alpha virt. eigenvalues -- 0.71931 0.72257 0.72860 0.73500 0.73839 Alpha virt. eigenvalues -- 0.74270 0.74627 0.74766 0.75410 0.75739 Alpha virt. eigenvalues -- 0.75933 0.76822 0.77118 0.78332 0.78414 Alpha virt. eigenvalues -- 0.79110 0.79985 0.80368 0.80650 0.81393 Alpha virt. 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0.000000 -0.000774 43 C 0.000000 0.000656 0.000000 0.000000 0.000000 -0.004023 44 H 0.000000 0.000005 0.000000 0.000000 0.000000 0.000016 45 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000026 46 C 0.000000 0.000027 0.000000 0.000000 0.000000 -0.000089 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 25 26 27 28 29 30 1 N 0.035380 -0.070251 -0.022156 -1.113701 0.003803 -1.198921 2 C -0.000049 -0.001171 0.000654 0.499894 -0.018451 0.299151 3 C 0.003723 -0.005899 0.005449 0.012093 0.008843 -0.123888 4 H 0.000001 0.000011 0.000021 0.003353 0.000027 0.002304 5 H -0.000002 -0.000002 -0.000004 -0.002045 0.000001 -0.000211 6 C -0.004895 -0.000231 -0.001600 0.054261 -0.006624 0.123366 7 H 0.000017 0.000020 0.000060 0.001522 0.000004 0.000077 8 C -0.000536 0.001954 -0.001822 -0.115212 -0.002418 -0.010262 9 H -0.000001 0.000000 -0.000001 -0.004386 0.000018 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0.000002 0.000004 -0.000059 0.000087 -0.000473 0.012910 43 C 0.000004 0.000398 0.000424 -0.001873 -0.002294 -0.151336 44 H 0.000000 0.000001 0.000001 -0.000004 -0.000026 0.000775 45 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.002946 46 C 0.000001 0.000026 0.000009 -0.000060 -0.000165 0.002430 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000168 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000422 49 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000336 31 32 33 34 35 36 1 N 0.033464 0.271064 -0.000465 0.456037 0.004230 0.002161 2 C 0.015276 -0.033905 0.013737 -0.062034 0.000169 -0.001305 3 C -0.005021 0.047251 -0.059384 0.038596 0.001631 -0.000095 4 H -0.000142 -0.006063 -0.005969 0.003248 -0.000012 0.000005 5 H 0.000000 0.000740 -0.004343 0.000364 0.000000 0.000000 6 C -0.002730 -0.025461 0.458993 -0.048755 -0.000162 -0.000145 7 H 0.000000 -0.000685 -0.030607 0.000526 0.000000 0.000000 8 C -0.002409 0.033069 0.001760 -0.011015 -0.000018 -0.000045 9 H -0.000003 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0.000012 -0.005162 0.000440 -0.000048 26 H -0.000016 0.000272 0.000014 0.007075 -0.000303 -0.000060 27 H 0.000456 0.008802 -0.000002 -0.001449 0.006090 -0.000740 28 O -0.016434 -0.152325 0.000184 -0.268247 -0.002893 -0.000941 29 H -0.085198 -0.009391 0.000003 -0.055054 -0.011978 0.017159 30 C 0.346253 -0.127360 -0.000287 -2.630775 -0.104040 -0.045749 31 H 0.686851 -0.058084 0.000001 -0.060004 0.009836 -0.014828 32 O -0.058084 8.589717 0.000523 -0.036939 0.006601 -0.001414 33 H 0.000001 0.000523 0.518115 0.000019 0.000000 0.000000 34 C -0.060004 -0.036939 0.000019 8.483923 0.445051 0.475778 35 H 0.009836 0.006601 0.000000 0.445051 0.570085 -0.041726 36 H -0.014828 -0.001414 0.000000 0.475778 -0.041726 0.565352 37 C 0.073608 0.067900 0.000034 -0.798770 -0.005672 -0.096958 38 H 0.000081 -0.001447 0.000000 -0.054349 -0.009478 0.008000 39 H 0.004351 0.001023 0.000000 -0.147433 0.008976 -0.006818 40 C -0.008521 -0.001515 0.000002 0.590911 -0.015909 0.001585 41 H 0.000145 -0.000041 0.000000 -0.012333 -0.000519 0.004462 42 H -0.000051 0.000004 0.000000 -0.018999 0.004475 -0.000924 43 C 0.007913 0.002499 0.000000 -0.106945 0.007724 -0.005439 44 H 0.000008 0.000002 0.000000 -0.002115 0.000031 -0.000008 45 H -0.000047 -0.000003 0.000000 0.002909 -0.000013 0.000034 46 C 0.000160 -0.000004 0.000000 -0.042971 0.000891 -0.000099 47 H 0.000000 0.000000 0.000000 0.000559 0.000000 0.000001 48 H 0.000000 0.000000 0.000000 -0.000629 0.000001 -0.000020 49 H 0.000000 0.000000 0.000000 0.000244 -0.000014 0.000003 37 38 39 40 41 42 1 N 0.092302 0.004868 -0.000642 0.042743 0.000088 -0.000276 2 C -0.029279 0.000231 -0.000433 -0.010354 0.000028 -0.000077 3 C 0.011866 -0.000141 0.000002 0.002403 -0.000001 -0.000006 4 H 0.000064 0.000000 0.000000 -0.000012 0.000000 0.000000 5 H -0.000040 0.000000 0.000000 0.000003 0.000000 0.000000 6 C -0.008524 0.000034 -0.000015 -0.001498 0.000000 0.000007 7 H 0.000028 0.000000 0.000000 0.000001 0.000000 0.000000 8 C -0.000640 -0.000242 0.000033 0.000801 -0.000002 0.000006 9 H 0.000020 0.000000 0.000000 0.000003 0.000000 0.000000 10 H -0.000017 0.000000 0.000000 -0.000004 0.000000 0.000000 11 H 0.000163 0.000000 0.000000 -0.000001 0.000000 0.000000 12 C 0.012640 0.000033 0.000498 0.000749 -0.000015 0.000037 13 H -0.000059 0.000000 0.000001 0.000020 0.000000 0.000000 14 H -0.000241 -0.000009 -0.000005 -0.000143 0.000000 0.000000 15 H 0.002079 0.000005 -0.000017 0.000125 0.000000 0.000000 16 C -0.006351 -0.003904 0.000683 -0.017898 -0.000151 0.000995 17 C 0.016031 -0.000485 0.000221 0.003461 -0.000029 0.000001 18 H -0.000337 0.000001 -0.000001 -0.000023 0.000000 0.000000 19 H 0.000035 0.000000 0.000000 -0.000003 0.000000 0.000000 20 C 0.027675 0.000386 -0.000083 -0.001344 0.000013 -0.000022 21 H 0.000107 0.000000 0.000000 0.000001 0.000000 0.000000 22 H -0.000124 0.000000 0.000000 0.000013 0.000000 0.000000 23 H 0.000152 -0.000001 0.000000 0.000032 0.000000 0.000000 24 C -0.065676 0.003812 -0.001299 0.017722 0.000213 -0.000774 25 H 0.000188 -0.000013 0.000001 -0.000149 0.000000 0.000002 26 H 0.009990 -0.000087 -0.000007 -0.001523 0.000001 0.000004 27 H 0.010341 0.000020 -0.000003 0.001337 0.000010 -0.000059 28 O -0.050369 -0.002034 0.000306 -0.015694 -0.000024 0.000087 29 H -0.034671 0.011585 -0.009321 0.015808 0.000191 -0.000473 30 C -0.083197 -0.017315 0.038021 -0.425923 -0.002450 0.012910 31 H 0.073608 0.000081 0.004351 -0.008521 0.000145 -0.000051 32 O 0.067900 -0.001447 0.001023 -0.001515 -0.000041 0.000004 33 H 0.000034 0.000000 0.000000 0.000002 0.000000 0.000000 34 C -0.798770 -0.054349 -0.147433 0.590911 -0.012333 -0.018999 35 H -0.005672 -0.009478 0.008976 -0.015909 -0.000519 0.004475 36 H -0.096958 0.008000 -0.006818 0.001585 0.004462 -0.000924 37 C 6.908947 0.486289 0.510558 -1.025215 -0.068166 -0.091062 38 H 0.486289 0.565221 -0.043988 -0.084007 0.008808 -0.008560 39 H 0.510558 -0.043988 0.569846 -0.080958 -0.008931 0.009094 40 C -1.025215 -0.084007 -0.080958 6.665495 0.479685 0.493455 41 H -0.068166 0.008808 -0.008931 0.479685 0.574053 -0.044286 42 H -0.091062 -0.008560 0.009094 0.493455 -0.044286 0.576798 43 C 0.407169 -0.008466 0.006478 -0.391117 -0.079304 -0.081324 44 H -0.006881 0.004379 -0.001143 -0.051974 0.009053 -0.009311 45 H -0.005421 -0.000927 0.004568 -0.049798 -0.009303 0.009081 46 C -0.122172 0.000020 0.005374 0.146171 0.004553 0.007086 47 H 0.006814 -0.000015 -0.000018 0.035154 0.000002 -0.000005 48 H -0.002952 0.000003 -0.000015 -0.028085 0.004585 -0.001083 49 H -0.000256 -0.000001 0.000001 -0.029276 -0.001075 0.004535 43 44 45 46 47 48 1 N 0.004556 0.000018 -0.000003 0.000238 0.000000 0.000000 2 C -0.000170 0.000015 -0.000009 -0.000148 0.000000 0.000000 3 C -0.000123 0.000000 0.000000 0.000026 0.000000 0.000000 4 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000175 0.000000 0.000000 -0.000007 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000284 0.000001 0.000001 0.000003 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000995 -0.000005 0.000004 0.000054 0.000000 0.000000 13 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000004 0.000000 0.000000 0.000002 0.000000 0.000000 15 H -0.000029 0.000000 0.000000 0.000001 0.000000 0.000000 16 C -0.000354 -0.000022 0.000000 0.000109 0.000000 0.000001 17 C 0.001378 0.000001 -0.000001 -0.000019 0.000000 0.000000 18 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000656 0.000005 -0.000001 0.000027 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C -0.004023 0.000016 0.000026 -0.000089 -0.000001 -0.000002 25 H 0.000004 0.000000 0.000000 0.000001 0.000000 0.000000 26 H 0.000398 0.000001 0.000000 0.000026 0.000000 0.000000 27 H 0.000424 0.000001 0.000000 0.000009 0.000000 0.000000 28 O -0.001873 -0.000004 0.000003 -0.000060 0.000000 0.000000 29 H -0.002294 -0.000026 0.000000 -0.000165 0.000000 0.000000 30 C -0.151336 0.000775 0.002946 0.002430 0.000168 -0.000422 31 H 0.007913 0.000008 -0.000047 0.000160 0.000000 0.000000 32 O 0.002499 0.000002 -0.000003 -0.000004 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 C -0.106945 -0.002115 0.002909 -0.042971 0.000559 -0.000629 35 H 0.007724 0.000031 -0.000013 0.000891 0.000000 0.000001 36 H -0.005439 -0.000008 0.000034 -0.000099 0.000001 -0.000020 37 C 0.407169 -0.006881 -0.005421 -0.122172 0.006814 -0.002952 38 H -0.008466 0.004379 -0.000927 0.000020 -0.000015 0.000003 39 H 0.006478 -0.001143 0.004568 0.005374 -0.000018 -0.000015 40 C -0.391117 -0.051974 -0.049798 0.146171 0.035154 -0.028085 41 H -0.079304 0.009053 -0.009303 0.004553 0.000002 0.004585 42 H -0.081324 -0.009311 0.009081 0.007086 -0.000005 -0.001083 43 C 5.833698 0.434486 0.431210 0.014350 -0.071063 -0.018553 44 H 0.434486 0.576657 -0.041116 -0.044690 -0.005089 0.008393 45 H 0.431210 -0.041116 0.576273 -0.052556 -0.005083 -0.008476 46 C 0.014350 -0.044690 -0.052556 5.476587 0.403233 0.415007 47 H -0.071063 -0.005089 -0.005083 0.403233 0.549987 -0.027001 48 H -0.018553 0.008393 -0.008476 0.415007 -0.027001 0.559049 49 H -0.015290 -0.008550 0.008371 0.409348 -0.027077 -0.035069 49 1 N 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.000004 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000014 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.000000 29 H 0.000001 30 C -0.000336 31 H 0.000000 32 O 0.000000 33 H 0.000000 34 C 0.000244 35 H -0.000014 36 H 0.000003 37 C -0.000256 38 H -0.000001 39 H 0.000001 40 C -0.029276 41 H -0.001075 42 H 0.004535 43 C -0.015290 44 H -0.008550 45 H 0.008371 46 C 0.409348 47 H -0.027077 48 H -0.035069 49 H 0.559177 Mulliken atomic charges: 1 1 N 0.518354 2 C -0.042727 3 C -0.262991 4 H 0.176985 5 H 0.167416 6 C -0.451375 7 H 0.158551 8 C -0.506428 9 H 0.174628 10 H 0.149532 11 H 0.175421 12 C -0.485429 13 H 0.165157 14 H 0.168933 15 H 0.175941 16 C -0.074628 17 C -0.279741 18 H 0.179762 19 H 0.167983 20 C -0.508338 21 H 0.174281 22 H 0.151288 23 H 0.175968 24 C -0.489683 25 H 0.167647 26 H 0.169421 27 H 0.170952 28 O 0.103923 29 H 0.090648 30 C -0.383537 31 H 0.087581 32 O -0.524504 33 H 0.169481 34 C -0.119429 35 H 0.140840 36 H 0.138671 37 C -0.141949 38 H 0.141693 39 H 0.141098 40 C -0.256738 41 H 0.140737 42 H 0.138717 43 C -0.215769 44 H 0.137095 45 H 0.137333 46 C -0.622726 47 H 0.139433 48 H 0.135267 49 H 0.135254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.518354 2 C -0.042727 3 C 0.081410 6 C -0.123343 8 C -0.006847 12 C 0.024603 16 C -0.074628 17 C 0.068004 20 C -0.006801 24 C 0.018336 28 O 0.103923 30 C -0.205308 32 O -0.524504 34 C 0.160083 37 C 0.140842 40 C 0.022717 43 C 0.058659 46 C -0.212772 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 7947.6228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6809 Y= 0.8702 Z= -5.5711 Tot= 6.2435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.4537 YY= -110.9492 ZZ= -126.0415 XY= 0.6112 XZ= -10.9254 YZ= -1.6283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6944 YY= 3.1989 ZZ= -11.8934 XY= 0.6112 XZ= -10.9254 YZ= -1.6283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.2518 YYY= -62.0723 ZZZ= -383.9041 XYY= -28.9460 XXY= -28.0318 XXZ= -145.6990 XZZ= -57.6914 YZZ= -28.1860 YYZ= -126.2603 XYZ= 3.9018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6240.5314 YYYY= -1299.4718 ZZZZ= -3474.6281 XXXY= 139.7293 XXXZ= 1470.1392 YYYX= 129.2608 YYYZ= -105.2631 ZZZX= 1415.9193 ZZZY= -125.7558 XXYY= -1243.4258 XXZZ= -1686.6849 YYZZ= -804.5380 XXYZ= -48.0641 YYXZ= 475.8237 ZZXY= 64.4781 N-N= 1.504062882839D+03 E-N=-4.858708015936D+03 KE= 7.924557082043D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.089741911 0.023405449 0.015234983 2 6 -0.005815165 -0.000179599 -0.000330423 3 6 0.003015485 0.000360528 0.000180131 4 1 -0.000030494 -0.000021327 -0.000206091 5 1 -0.000415588 0.000773184 0.000972763 6 6 -0.001965111 -0.000586671 0.001048899 7 1 -0.000338356 -0.000140825 0.000355557 8 6 0.001736200 0.003296273 0.001306325 9 1 0.000039370 -0.000685464 -0.001871335 10 1 -0.001023168 -0.002210569 0.001406802 11 1 0.000476546 -0.000170051 0.000605741 12 6 0.003369463 0.001294153 0.005464972 13 1 -0.000985419 -0.000957189 0.000764489 14 1 -0.002679154 -0.001511640 -0.001903164 15 1 0.000513651 -0.001364436 -0.001629263 16 6 -0.000319582 -0.004283382 0.000051730 17 6 0.001150091 0.001194902 0.000209499 18 1 -0.000146296 0.000447174 -0.000075641 19 1 -0.000011739 -0.000947259 0.001253371 20 6 -0.000326268 0.001833918 0.003827655 21 1 -0.000054952 0.001127697 -0.001947348 22 1 0.001417358 -0.000836989 -0.000085382 23 1 -0.001179267 -0.000582337 -0.000079025 24 6 0.000485999 -0.003627591 0.004410870 25 1 -0.000472773 0.005195152 -0.000177494 26 1 -0.001232980 0.000552624 -0.000561876 27 1 -0.000444461 0.001229872 -0.001681608 28 8 -0.083128026 -0.023335586 -0.017547143 29 1 -0.273507817 -0.096901515 -0.366447191 30 6 0.310145710 0.066393773 0.392023974 31 1 0.000901682 0.025779659 -0.017947477 32 8 -0.038372805 -0.008219653 -0.036114470 33 1 -0.000374195 -0.000038399 -0.000072757 34 6 -0.001444349 0.013551665 0.013978362 35 1 0.000743044 -0.001065613 0.000436656 36 1 0.000479088 0.000131804 0.000571737 37 6 0.005822249 -0.004005137 0.007611209 38 1 -0.001425171 0.001090901 -0.003530414 39 1 -0.000875616 0.002346082 -0.000269804 40 6 -0.003491291 0.001319122 0.000209337 41 1 0.000724480 0.000122192 0.000940069 42 1 -0.000222139 0.000207629 0.000185752 43 6 -0.000328739 0.000120568 -0.000481550 44 1 -0.000133324 -0.000065198 -0.000058420 45 1 0.000050036 -0.000007865 0.000006763 46 6 -0.000039578 -0.000049479 -0.000088271 47 1 -0.000036607 0.000012257 0.000024537 48 1 0.000012436 -0.000002723 0.000019937 49 1 -0.000004368 0.000009924 0.000004030 ------------------------------------------------------------------- Cartesian Forces: Max 0.392023974 RMS 0.057968974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.342338340 RMS 0.019928689 Search for a local minimum. Step number 1 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00238 0.00329 Eigenvalues --- 0.00347 0.00440 0.00597 0.00618 0.00790 Eigenvalues --- 0.00841 0.01155 0.01211 0.01832 0.01924 Eigenvalues --- 0.02055 0.02158 0.02360 0.02657 0.02683 Eigenvalues --- 0.02864 0.03011 0.03090 0.03204 0.03371 Eigenvalues --- 0.03380 0.03422 0.03422 0.03442 0.03587 Eigenvalues --- 0.03958 0.04141 0.04286 0.04401 0.04531 Eigenvalues --- 0.04631 0.04785 0.04792 0.04815 0.05029 Eigenvalues --- 0.05032 0.05055 0.05115 0.05301 0.05398 Eigenvalues --- 0.05449 0.05490 0.05728 0.05904 0.05929 Eigenvalues --- 0.05959 0.06019 0.06153 0.06320 0.06412 Eigenvalues --- 0.06983 0.07048 0.07337 0.07570 0.07887 Eigenvalues --- 0.07992 0.08369 0.08435 0.08458 0.08565 Eigenvalues --- 0.08771 0.09134 0.09643 0.10181 0.10881 Eigenvalues --- 0.10923 0.10982 0.11483 0.11721 0.12281 Eigenvalues --- 0.12298 0.12369 0.13105 0.14763 0.15863 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18725 Eigenvalues --- 0.19077 0.21799 0.21891 0.21906 0.21922 Eigenvalues --- 0.22626 0.23694 0.24664 0.24843 0.25523 Eigenvalues --- 0.25701 0.26390 0.26761 0.27853 0.27901 Eigenvalues --- 0.27908 0.28337 0.28529 0.29144 0.29256 Eigenvalues --- 0.29268 0.29926 0.31458 0.32046 0.33357 Eigenvalues --- 0.33915 0.33924 0.34029 0.34030 0.34053 Eigenvalues --- 0.34076 0.34140 0.34249 0.34260 0.34260 Eigenvalues --- 0.34297 0.34368 0.34378 0.34525 0.34603 Eigenvalues --- 0.34605 0.34626 0.34737 0.34784 0.34899 Eigenvalues --- 0.34912 0.35336 0.35425 0.35426 0.79360 Eigenvalues --- 0.884171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76975454D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.02476490 RMS(Int)= 0.00111626 Iteration 2 RMS(Cart)= 0.00115089 RMS(Int)= 0.00016884 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00016880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98821 0.00008 0.00000 -0.00386 -0.00399 2.98422 R2 2.98093 -0.00174 0.00000 -0.00295 -0.00301 2.97792 R3 2.20088 0.04017 0.00000 0.03524 0.03499 2.23587 R4 5.07137 0.03219 0.00000 -0.00505 -0.00604 5.06533 R5 5.15056 0.01222 0.00000 0.02767 0.02810 5.17866 R6 4.23174 0.01424 0.00000 0.00872 0.00926 4.24100 R7 2.88381 -0.00393 0.00000 -0.00121 -0.00132 2.88249 R8 2.92462 -0.00143 0.00000 -0.00206 -0.00206 2.92256 R9 2.88134 0.00691 0.00000 0.00631 0.00642 2.88776 R10 2.06521 -0.01513 0.00000 -0.00761 -0.00773 2.05748 R11 2.07202 -0.00108 0.00000 -0.00137 -0.00137 2.07065 R12 2.89361 -0.00236 0.00000 -0.00216 -0.00226 2.89135 R13 5.03020 0.00036 0.00000 0.00139 0.00147 5.03167 R14 2.06832 -0.00040 0.00000 -0.00051 -0.00051 2.06781 R15 2.89332 -0.00238 0.00000 -0.00205 -0.00213 2.89119 R16 2.06714 -0.00037 0.00000 -0.00046 -0.00046 2.06668 R17 2.06105 0.00079 0.00000 0.00099 0.00099 2.06204 R18 2.06286 -0.00280 0.00000 -0.00350 -0.00350 2.05936 R19 2.06324 -0.00062 0.00000 -0.00078 -0.00078 2.06246 R20 2.06453 -0.00013 0.00000 -0.00016 -0.00016 2.06437 R21 2.05133 0.00350 0.00000 0.00432 0.00432 2.05566 R22 2.06174 0.00274 0.00000 0.00018 0.00030 2.06204 R23 5.04534 -0.01546 0.00000 -0.00929 -0.00892 5.03642 R24 4.42691 0.00502 0.00000 0.00642 0.00613 4.43304 R25 2.89369 -0.00618 0.00000 -0.00450 -0.00465 2.88905 R26 2.92356 -0.00145 0.00000 -0.00208 -0.00208 2.92147 R27 2.87342 0.00709 0.00000 0.00644 0.00659 2.88000 R28 2.06550 -0.01599 0.00000 -0.00782 -0.00800 2.05750 R29 2.07241 -0.00126 0.00000 -0.00160 -0.00160 2.07081 R30 5.08060 -0.00224 0.00000 -0.00035 -0.00026 5.08034 R31 2.06027 0.00137 0.00000 0.00171 0.00171 2.06198 R32 2.04989 0.00144 0.00000 0.00177 0.00177 2.05166 R33 2.05839 0.00125 0.00000 0.00156 0.00156 2.05995 R34 2.04990 0.00489 0.00000 0.00604 0.00604 2.05594 R35 2.05818 0.00122 0.00000 0.00152 0.00152 2.05970 R36 2.05945 0.00164 0.00000 -0.00174 -0.00155 2.05789 R37 4.52367 0.00026 0.00000 0.00084 0.00085 4.52452 R38 4.18064 -0.08116 0.00000 -0.07691 -0.07829 4.10235 R39 4.90407 0.05722 0.00000 0.05713 0.05789 4.96196 R40 5.17304 0.04257 0.00000 0.02704 0.02745 5.20049 R41 1.51726 0.34234 0.00000 0.22433 0.22399 1.74125 R42 2.24159 -0.03132 0.00000 -0.04728 -0.04728 2.19430 R43 2.68497 -0.06066 0.00000 -0.04330 -0.04293 2.64204 R44 2.92340 0.01769 0.00000 0.02541 0.02541 2.94881 R45 2.07474 -0.00113 0.00000 -0.00143 -0.00143 2.07331 R46 2.06912 0.00067 0.00000 0.00085 0.00085 2.06997 R47 2.90997 -0.00100 0.00000 -0.00142 -0.00142 2.90855 R48 2.06320 0.00374 0.00000 0.00468 0.00468 2.06789 R49 2.08430 -0.00231 0.00000 -0.00296 -0.00296 2.08134 R50 2.88111 0.00366 0.00000 0.00503 0.00503 2.88614 R51 2.07094 0.00109 0.00000 0.00138 0.00138 2.07231 R52 2.07458 0.00014 0.00000 0.00017 0.00017 2.07475 R53 2.89703 0.00048 0.00000 0.00068 0.00068 2.89771 R54 2.07279 0.00009 0.00000 0.00011 0.00011 2.07291 R55 2.07281 0.00001 0.00000 0.00001 0.00001 2.07282 R56 2.89446 0.00001 0.00000 0.00002 0.00002 2.89448 R57 2.06696 0.00002 0.00000 0.00003 0.00003 2.06699 R58 2.06894 0.00002 0.00000 0.00003 0.00003 2.06897 R59 2.06894 0.00001 0.00000 0.00001 0.00001 2.06895 A1 2.06451 -0.00005 0.00000 0.00393 0.00391 2.06842 A2 2.02554 0.00249 0.00000 0.00056 0.00048 2.02603 A3 2.00843 0.00975 0.00000 0.00177 0.00136 2.00978 A4 1.92179 -0.00681 0.00000 -0.00711 -0.00700 1.91479 A5 1.71899 -0.00104 0.00000 0.00007 0.00007 1.71905 A6 2.03041 -0.00150 0.00000 -0.00273 -0.00265 2.02776 A7 2.11281 0.01168 0.00000 0.00810 0.00800 2.12081 A8 2.02055 -0.00808 0.00000 -0.00628 -0.00639 2.01415 A9 1.74398 -0.00356 0.00000 -0.00174 -0.00175 1.74223 A10 0.84451 0.05089 0.00000 0.02960 0.02954 0.87404 A11 1.92603 -0.00067 0.00000 -0.00217 -0.00217 1.92385 A12 1.86762 -0.00089 0.00000 -0.00064 -0.00061 1.86701 A13 1.87621 0.00200 0.00000 0.00189 0.00183 1.87804 A14 1.96514 -0.00280 0.00000 -0.00204 -0.00208 1.96306 A15 1.93924 -0.00005 0.00000 0.00063 0.00066 1.93990 A16 1.88591 0.00264 0.00000 0.00254 0.00258 1.88849 A17 1.88918 0.00310 0.00000 0.00071 0.00068 1.88986 A18 1.86306 -0.00019 0.00000 0.00092 0.00093 1.86398 A19 1.99899 0.00006 0.00000 0.00060 0.00063 1.99962 A20 1.87542 0.00184 0.00000 0.00127 0.00129 1.87671 A21 1.90549 -0.00455 0.00000 -0.00376 -0.00378 1.90171 A22 1.92739 0.00004 0.00000 0.00044 0.00042 1.92781 A23 1.91946 0.00526 0.00000 0.00391 0.00408 1.92354 A24 1.94124 -0.00050 0.00000 0.00020 0.00023 1.94147 A25 1.91583 0.00121 0.00000 0.00080 0.00073 1.91656 A26 1.90604 -0.00029 0.00000 -0.00081 -0.00080 1.90523 A27 1.94133 0.00023 0.00000 0.00062 0.00065 1.94198 A28 1.85179 0.00031 0.00000 0.00037 0.00036 1.85215 A29 1.90613 -0.00103 0.00000 -0.00126 -0.00126 1.90488 A30 1.85527 0.00269 0.00000 0.00534 0.00534 1.86060 A31 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A32 1.94303 -0.00095 0.00000 -0.00197 -0.00197 1.94106 A33 1.88093 -0.00112 0.00000 -0.00197 -0.00197 1.87896 A34 1.89337 -0.00094 0.00000 -0.00184 -0.00184 1.89153 A35 1.90323 0.00030 0.00000 0.00041 0.00041 1.90364 A36 1.87691 0.00384 0.00000 0.00282 0.00281 1.87972 A37 1.95192 0.00173 0.00000 -0.00074 -0.00069 1.95122 A38 1.91539 -0.00895 0.00000 -0.00038 -0.00044 1.91494 A39 1.89673 -0.00176 0.00000 -0.00151 -0.00151 1.89522 A40 1.91575 -0.00126 0.00000 -0.00353 -0.00351 1.91224 A41 1.90674 0.00634 0.00000 0.00319 0.00321 1.90995 A42 2.01685 0.01259 0.00000 0.00850 0.00855 2.02541 A43 2.05137 0.00669 0.00000 -0.00132 -0.00113 2.05023 A44 1.92160 0.00186 0.00000 -0.00008 -0.00008 1.92152 A45 1.86547 -0.00109 0.00000 -0.00043 -0.00042 1.86505 A46 1.87714 -0.00057 0.00000 0.00043 0.00040 1.87755 A47 1.95991 -0.00390 0.00000 -0.00224 -0.00229 1.95762 A48 1.94203 0.00176 0.00000 0.00186 0.00188 1.94392 A49 1.89423 0.00195 0.00000 0.00048 0.00052 1.89476 A50 2.00230 -0.00137 0.00000 -0.00085 -0.00081 2.00149 A51 1.90122 -0.00266 0.00000 -0.00160 -0.00165 1.89956 A52 1.92781 0.00014 0.00000 0.00060 0.00057 1.92838 A53 1.88882 0.00279 0.00000 0.00043 0.00043 1.88925 A54 1.86169 0.00082 0.00000 0.00142 0.00143 1.86312 A55 1.87778 0.00050 0.00000 0.00010 0.00014 1.87792 A56 1.91658 0.00480 0.00000 0.00359 0.00378 1.92036 A57 1.85068 0.00296 0.00000 0.00598 0.00599 1.85667 A58 1.99659 -0.00153 0.00000 -0.00312 -0.00312 1.99348 A59 1.94161 -0.00071 0.00000 -0.00150 -0.00150 1.94011 A60 1.87954 -0.00067 0.00000 -0.00112 -0.00112 1.87843 A61 1.88572 -0.00073 0.00000 -0.00113 -0.00113 1.88459 A62 1.90498 0.00075 0.00000 0.00106 0.00106 1.90604 A63 1.87844 0.00157 0.00000 0.00305 0.00302 1.88146 A64 1.94402 0.00194 0.00000 0.00136 0.00136 1.94537 A65 1.91252 -0.00365 0.00000 -0.00074 -0.00069 1.91183 A66 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0.00011 0.00011 1.04454 D225 1.01101 -0.00004 0.00000 -0.00010 -0.00010 1.01091 D226 3.10735 -0.00004 0.00000 -0.00011 -0.00011 3.10725 D227 -1.08536 -0.00006 0.00000 -0.00015 -0.00015 -1.08551 D228 -1.01281 0.00000 0.00000 0.00001 0.00001 -1.01280 D229 1.08353 0.00000 0.00000 0.00001 0.00001 1.08354 D230 -3.10919 -0.00001 0.00000 -0.00004 -0.00004 -3.10922 Item Value Threshold Converged? Maximum Force 0.342338 0.000450 NO RMS Force 0.019929 0.000300 NO Maximum Displacement 0.232881 0.001800 NO RMS Displacement 0.025709 0.001200 NO Predicted change in Energy=-8.602655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.474521 -0.019640 -0.140938 2 6 0 2.590015 -1.118059 -0.348226 3 6 0 3.923611 -0.626480 0.205454 4 1 0 3.869701 -0.645115 1.292732 5 1 0 4.681655 -1.356383 -0.099923 6 6 0 4.321522 0.779431 -0.248520 7 1 0 4.498941 0.812092 -1.327784 8 6 0 2.653321 -1.416676 -1.864354 9 1 0 3.250069 -2.323002 -1.979008 10 1 0 3.132417 -0.629653 -2.446293 11 1 0 1.658530 -1.605909 -2.271483 12 6 0 2.128977 -2.386101 0.369209 13 1 0 2.882139 -3.158193 0.196005 14 1 0 1.174128 -2.741406 -0.012033 15 1 0 2.043237 -2.192920 1.439732 16 6 0 1.850524 1.490461 -0.388943 17 6 0 3.244163 1.782959 0.167385 18 1 0 3.180644 1.800309 1.254173 19 1 0 3.511416 2.792379 -0.165010 20 6 0 1.769867 1.727898 -1.914447 21 1 0 1.809897 2.808532 -2.060195 22 1 0 2.588385 1.289722 -2.477259 23 1 0 0.823589 1.368625 -2.319110 24 6 0 0.789528 2.346721 0.292073 25 1 0 1.026432 3.389898 0.093812 26 1 0 -0.205631 2.133792 -0.098187 27 1 0 0.807261 2.163333 1.365363 28 8 0 0.371819 -0.337194 -0.429206 29 1 0 -0.514384 -0.714326 1.516323 30 6 0 0.100271 -0.523743 2.175800 31 1 0 0.124972 -1.518547 2.774201 32 8 0 1.407782 -0.034141 2.102263 33 1 0 5.269017 1.054322 0.223424 34 6 0 -0.912733 0.371003 2.955696 35 1 0 -0.875077 1.386423 2.541885 36 1 0 -0.669239 0.452443 4.020560 37 6 0 -2.342056 -0.173837 2.785041 38 1 0 -2.600710 -0.188855 1.721877 39 1 0 -2.361249 -1.224646 3.114446 40 6 0 -3.391254 0.616925 3.563797 41 1 0 -3.120291 0.630541 4.626327 42 1 0 -3.376193 1.663069 3.230980 43 6 0 -4.815228 0.065700 3.423179 44 1 0 -5.093626 0.053201 2.362233 45 1 0 -4.830660 -0.979536 3.755455 46 6 0 -5.854599 0.866970 4.212963 47 1 0 -6.858203 0.449330 4.091447 48 1 0 -5.621964 0.868115 5.282815 49 1 0 -5.885406 1.909436 3.879811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.579183 0.000000 3 C 2.546818 1.525349 0.000000 4 H 2.860685 2.134014 1.088774 0.000000 5 H 3.474805 2.119766 1.095739 1.762005 0.000000 6 C 2.958970 2.570705 1.530036 2.146842 2.171054 7 H 3.353729 2.886003 2.179750 3.063739 2.498661 8 C 2.512258 1.546553 2.553850 3.470170 2.689050 9 H 3.440428 2.132372 2.846703 3.728744 2.552400 10 H 2.904375 2.221402 2.767266 3.811055 2.904088 11 H 2.662580 2.191935 3.496439 4.303026 3.730578 12 C 2.507728 1.528136 2.518689 2.629458 2.792234 13 H 3.456217 2.131589 2.737577 2.914387 2.563660 14 H 2.741325 2.180142 3.475611 3.655539 3.772103 15 H 2.746834 2.156637 2.740982 2.398599 3.167267 16 C 1.575846 2.711620 3.021992 3.386118 4.025339 17 C 2.544810 3.018223 2.503696 2.748317 3.463135 18 H 2.858218 3.381331 2.746109 2.540941 3.748508 19 H 3.472315 4.021700 3.463487 3.750966 4.311139 20 C 2.507280 3.350398 3.830886 4.508491 4.613436 21 H 3.434324 4.354026 4.626041 5.235704 5.425511 22 H 2.900606 3.214061 3.556909 4.426985 4.127392 23 H 2.663724 3.631562 4.468109 5.136083 5.218729 24 C 2.501276 3.956822 4.320868 4.409067 5.386584 25 H 3.446859 4.791854 4.953524 5.079657 5.993777 26 H 2.731668 4.295659 4.976137 5.124969 6.005571 27 H 2.734877 4.108788 4.340517 4.155863 5.435660 28 O 1.183169 2.353019 3.619628 3.910891 4.440930 29 H 2.680456 3.643739 4.628379 4.390328 5.479353 30 C 2.740430 3.594822 4.302412 3.873389 5.182787 31 H 3.544861 3.998297 4.671606 4.120756 5.389828 32 O 2.244241 2.928728 3.205955 2.662644 4.161273 33 H 3.960348 3.496152 2.153030 2.447364 2.502209 34 C 3.929469 5.040084 5.652347 5.164263 6.604380 35 H 3.833427 5.160623 5.704217 5.310409 6.736423 36 H 4.704959 5.672346 6.067403 5.408110 6.991588 37 C 4.811589 5.918973 6.791004 6.405858 7.684656 38 H 4.483996 5.665013 6.712512 6.500658 7.597033 39 H 5.173268 6.042886 6.951223 6.517610 7.742869 40 C 6.148662 7.354568 8.144432 7.711805 9.082326 41 H 6.652958 7.772475 8.410754 7.848576 9.335720 42 H 6.142538 7.492732 8.226967 7.847771 9.227184 43 C 7.229879 8.394188 9.338103 8.970621 10.228653 44 H 7.029348 8.231451 9.296463 9.053878 10.178667 45 H 7.473860 8.480908 9.453276 9.048377 10.270837 46 C 8.570796 9.800831 10.672578 10.265289 11.599868 47 H 9.357741 10.556336 11.511117 11.140850 12.409533 48 H 8.975818 10.153330 10.914734 10.406841 11.835828 49 H 8.605596 9.943580 10.777225 10.410611 11.754430 6 7 8 9 10 6 C 0.000000 7 H 1.094237 0.000000 8 C 3.196357 2.943064 0.000000 9 H 3.710484 3.436944 1.091183 0.000000 10 H 2.868745 2.279710 1.089766 1.760576 0.000000 11 H 4.107768 3.847757 1.091408 1.769961 1.776507 12 C 3.899928 4.327234 2.490689 2.602874 3.466851 13 H 4.215959 4.549632 2.707457 2.358728 3.665774 14 H 4.728457 5.041124 2.715515 2.890257 3.770945 15 H 4.107997 4.766520 3.448441 3.627829 4.327968 16 C 2.575095 2.890627 3.357495 4.362286 3.220377 17 C 1.529951 2.180042 3.835977 4.633136 3.558721 18 H 2.145199 3.062839 4.511349 5.240226 4.427244 19 H 2.171453 2.499758 4.619550 5.433785 4.130157 20 C 3.191528 2.937809 3.266703 4.313347 2.774428 21 H 3.702389 3.428288 4.313015 5.330415 3.703950 22 H 2.869048 2.280273 2.775690 3.706461 1.995226 23 H 4.107314 3.847164 3.363425 4.430755 3.056138 24 C 3.901746 4.328830 4.720917 5.746163 4.674033 25 H 4.217742 4.552399 5.439148 6.471350 5.200394 26 H 4.727791 5.039027 4.888637 5.944944 4.928772 27 H 4.107291 4.765228 5.162895 6.105681 5.266484 28 O 4.108485 4.377378 2.903478 3.824872 3.431483 29 H 5.360221 5.962577 4.685790 5.382962 5.385968 30 C 5.039301 5.779953 4.861918 5.515523 5.528912 31 H 5.659379 6.433487 5.283855 5.745117 6.090026 32 O 3.831183 4.694315 4.381418 5.028884 4.900853 33 H 1.093638 1.748697 4.160110 4.509233 3.811591 34 C 6.150710 6.915849 6.256630 6.995562 6.822465 35 H 5.929539 6.647124 6.302531 7.156475 6.708687 36 H 6.575687 7.446087 7.011792 7.684978 7.579163 37 C 7.383392 8.042799 6.936520 7.654210 7.585807 38 H 7.262048 7.791493 6.478691 7.244498 7.101879 39 H 7.745017 8.422821 7.069034 7.657451 7.839401 40 C 8.605061 9.285517 8.374798 9.136357 8.957311 41 H 8.897578 9.671458 8.924945 9.640299 9.523991 42 H 8.493678 9.139159 8.473624 9.324167 8.935883 43 C 9.872739 10.482485 9.270095 9.996926 9.904507 44 H 9.797370 10.305799 8.946495 9.701029 9.552801 45 H 10.143383 10.774540 9.369276 9.999358 10.099242 46 C 11.111523 11.743027 10.702034 11.463482 11.285036 47 H 11.997105 12.589058 11.376407 12.112531 11.988275 48 H 11.378772 12.088667 11.170615 11.900852 11.773768 49 H 11.068035 11.668670 10.815189 11.648871 11.304322 11 12 13 14 15 11 H 0.000000 12 C 2.793434 0.000000 13 H 3.161535 1.092419 0.000000 14 H 2.574707 1.087807 1.770393 0.000000 15 H 3.776996 1.091187 1.783918 1.778710 0.000000 16 C 3.628820 3.959807 4.797539 4.302125 4.116854 17 C 4.466177 4.320351 4.954480 4.978666 4.343812 18 H 5.133167 4.406268 5.078934 5.124116 4.156200 19 H 5.216834 5.386389 5.994634 6.009084 5.439113 20 C 3.354720 4.719008 5.437375 4.893748 5.167017 21 H 4.422086 5.743521 6.468536 5.949873 6.108883 22 H 3.048221 4.671735 5.197748 4.932287 5.269610 23 H 3.089863 4.798861 5.572748 4.726293 5.319872 24 C 4.790644 4.919317 5.890020 5.111696 4.847396 25 H 5.563475 5.886732 6.806731 6.133996 5.832087 26 H 4.709955 5.108648 6.134002 5.067417 5.113026 27 H 5.306458 4.841137 5.830194 5.107669 4.528809 28 O 2.580552 2.814799 3.827614 2.568652 3.119341 29 H 4.456899 3.331375 4.387720 3.048933 2.955255 30 C 4.835037 3.293599 4.312622 3.295119 2.665158 31 H 5.274311 3.248487 4.115520 3.218573 2.432145 32 O 4.654351 3.009205 3.945535 3.442982 2.345864 33 H 5.131960 4.660217 4.841821 5.588481 4.735994 34 C 6.151664 4.852168 5.871300 4.780114 4.196380 35 H 6.208198 5.289309 6.346129 5.268843 4.747946 36 H 7.017487 5.405526 6.346353 5.464474 4.584337 37 C 6.604843 5.542606 6.549938 5.174899 5.011721 38 H 6.008003 5.387721 6.419259 4.875588 5.065780 39 H 6.731435 5.389567 6.304682 4.957250 4.810584 40 C 8.030679 7.049574 8.059093 6.701317 6.476154 41 H 8.684390 7.401216 8.367283 7.164247 6.692409 42 H 8.143203 7.408941 8.463000 7.114911 6.888211 43 C 8.782539 7.972455 8.947490 7.453382 7.488255 44 H 8.355573 7.879615 8.866703 7.261660 7.538626 45 H 8.878396 7.866488 8.769464 7.304494 7.354274 46 C 10.227917 9.438983 10.424418 8.959574 8.912326 47 H 10.828002 10.132331 11.093374 9.567533 9.656537 48 H 10.779324 9.737070 10.696100 9.340820 9.104644 49 H 10.349253 9.747117 10.775951 9.306653 9.254549 16 17 18 19 20 16 C 0.000000 17 C 1.528818 0.000000 18 H 2.136599 1.088781 0.000000 19 H 2.122191 1.095828 1.762865 0.000000 20 C 1.545977 2.551589 3.469249 2.688241 0.000000 21 H 2.128860 2.840956 3.725654 2.546989 1.091152 22 H 2.223915 2.769019 3.812486 2.907999 1.085693 23 H 2.189746 3.494783 4.302373 3.727148 1.090078 24 C 1.524033 2.521628 2.634700 2.795748 2.492536 25 H 2.126038 2.739707 2.917852 2.568883 2.710727 26 H 2.173979 3.477742 3.661550 3.775531 2.714063 27 H 2.149126 2.741957 2.403560 3.170204 3.445775 28 O 2.351279 3.619576 3.910522 4.440844 2.902599 29 H 3.752854 4.709856 4.477203 5.597403 4.790871 30 C 3.701123 4.386190 3.967281 5.302072 4.958584 31 H 4.694373 5.236867 4.760506 6.220212 5.935360 32 O 2.954071 3.227677 2.688402 4.189871 4.401119 33 H 3.500187 2.152693 2.445453 2.502176 4.155509 34 C 4.480556 5.200776 4.657663 5.930847 5.723268 35 H 4.003682 4.771124 4.275322 5.342781 5.193383 36 H 5.183667 5.650836 4.928615 6.361774 6.542196 37 C 5.515595 6.472018 6.061438 7.194746 6.527610 38 H 5.204723 6.361370 6.131849 7.057349 5.999894 39 H 6.114293 7.010813 6.582063 7.834508 7.146566 40 C 6.622949 7.544800 7.065735 8.141465 7.608060 41 H 7.113466 7.855986 7.241655 8.462269 8.240119 42 H 6.360205 7.295828 6.849724 7.761910 7.277469 43 C 7.809895 8.860189 8.464480 9.467992 8.638091 44 H 7.606307 8.793643 8.528994 9.377462 8.258459 45 H 8.241064 9.257883 8.841094 9.959298 9.112900 46 C 8.996399 9.999660 9.553072 10.516467 9.819309 47 H 9.848846 10.919461 10.519208 11.451476 10.590047 48 H 9.401820 10.276807 9.725475 10.807415 10.352728 49 H 8.845474 9.856324 9.439234 10.268418 9.602582 21 22 23 24 25 21 H 0.000000 22 H 1.756921 0.000000 23 H 1.764418 1.773624 0.000000 24 C 2.605300 3.467324 2.788567 0.000000 25 H 2.364646 3.668902 3.154185 1.087956 0.000000 26 H 2.892594 3.765496 2.564619 1.089946 1.769927 27 H 3.627122 4.324505 3.769240 1.088989 1.780264 28 O 3.824106 3.428489 2.585663 2.810360 3.820115 29 H 5.532115 5.439860 4.565020 3.545276 4.608938 30 C 5.654249 5.579455 4.930361 3.501866 4.528690 31 H 6.703280 6.444579 5.896240 4.641432 5.664798 32 O 5.056535 4.911054 4.675209 3.054100 3.987899 33 H 4.500853 3.812465 5.130799 4.662706 4.844712 34 C 6.205918 6.528312 5.642131 3.727739 4.589604 35 H 5.514583 6.098911 5.149277 2.958840 3.690895 36 H 6.976593 7.316748 6.577184 4.429210 5.188766 37 C 7.043405 7.358196 6.201037 4.730214 5.593714 38 H 6.537725 6.837078 5.520973 4.468467 5.349226 39 H 7.774439 7.879600 6.811152 5.536050 6.472606 40 C 7.967710 8.526611 7.275888 5.583485 6.264673 41 H 8.588363 9.136982 8.021101 6.084219 6.734468 42 H 7.496943 8.264356 6.966231 5.143713 5.675110 43 C 9.026782 9.546040 8.152776 6.813234 7.500664 44 H 8.649183 9.163131 7.658901 6.645096 7.330375 45 H 9.605636 9.951808 8.624659 7.392260 8.173439 46 C 10.092903 10.780620 9.355097 7.855410 8.407209 47 H 10.887815 11.536559 10.047402 8.747750 9.316410 48 H 10.626269 11.305146 9.979225 8.258390 8.802631 49 H 9.762671 10.611386 9.150394 7.590640 8.018669 26 27 28 29 30 26 H 0.000000 27 H 1.780113 0.000000 28 O 2.559061 3.108492 0.000000 29 H 3.288427 3.170246 2.170868 0.000000 30 C 3.510995 2.894308 2.625756 0.921429 0.000000 31 H 4.658271 4.000823 3.423207 1.624132 1.161175 32 O 3.484970 2.394272 2.751980 2.121485 1.398107 33 H 5.589316 4.737215 5.132718 6.184451 5.746129 34 C 3.596334 2.949573 3.689062 1.846190 1.560443 35 H 2.824305 2.195006 3.654174 2.365380 2.175788 36 H 4.472801 3.486727 4.637645 2.767044 2.224461 37 C 4.266435 4.170857 4.209891 2.289576 2.541371 38 H 3.800490 4.156218 3.672205 2.161279 2.759255 39 H 5.123164 4.957534 4.562314 2.495062 2.726059 40 C 5.085195 4.985179 5.569123 3.773693 3.926627 41 H 5.751178 5.330010 6.220109 4.274523 4.208262 42 H 4.621407 4.607828 5.607639 4.096585 4.240443 43 C 6.158361 6.344056 6.473689 4.768836 5.105440 44 H 5.854488 6.345619 6.149442 4.719547 5.229167 45 H 6.777483 6.883046 6.707442 4.869732 5.197801 46 C 7.218151 7.360011 7.859264 6.187913 6.445509 47 H 8.040347 8.314366 8.563186 6.944739 7.282646 48 H 7.739108 7.639303 8.366923 6.540486 6.658437 49 H 6.937914 7.153929 7.922616 6.427914 6.682240 31 32 33 34 35 31 H 0.000000 32 O 2.073780 0.000000 33 H 6.291845 4.429890 0.000000 34 C 2.163370 2.505449 6.793104 0.000000 35 H 3.081057 2.724465 6.575366 1.097148 0.000000 36 H 2.463531 2.868910 7.074135 1.095380 1.761013 37 C 2.809731 3.814051 8.123958 1.539136 2.155357 38 H 3.210110 4.029471 8.107000 2.164490 2.476231 39 H 2.526547 4.080124 8.471875 2.160902 3.058466 40 C 4.188979 5.058726 9.292454 2.563851 2.822690 41 H 4.310531 5.226485 9.483967 2.780591 3.155510 42 H 4.752840 5.200091 9.173638 2.795327 2.609017 43 C 5.228440 6.362439 10.625808 3.942235 4.248032 44 H 5.465700 6.507190 10.628317 4.234745 4.427857 45 H 5.080520 6.522651 10.891065 4.220631 4.766252 46 C 6.596666 7.616379 11.818898 5.123354 5.278066 47 H 7.373765 8.515698 12.743512 6.053486 6.251167 48 H 6.709439 7.768353 12.010228 5.276312 5.505841 49 H 7.007002 7.754209 11.769517 5.286610 5.212196 36 37 38 39 40 36 H 0.000000 37 C 2.171877 0.000000 38 H 3.070144 1.094278 0.000000 39 H 2.548836 1.101397 1.751986 0.000000 40 C 2.764968 1.527279 2.160303 2.157361 0.000000 41 H 2.531072 2.154765 3.062222 2.510706 1.096621 42 H 3.068656 2.154652 2.511650 3.063101 1.097913 43 C 4.206620 2.565380 2.804160 2.789681 1.533403 44 H 4.741797 2.793108 2.585204 3.108794 2.158613 45 H 4.408885 2.789983 3.119823 2.562999 2.158080 46 C 5.205460 3.931947 4.231793 4.217238 2.559689 47 H 6.189371 4.742428 4.914101 4.896868 3.510875 48 H 5.127919 4.252334 4.788052 4.440015 2.827400 49 H 5.417659 4.253690 4.455191 4.777858 2.826879 41 42 43 44 45 41 H 0.000000 42 H 1.754592 0.000000 43 C 2.153932 2.158552 0.000000 44 H 3.058348 2.509178 1.096935 0.000000 45 H 2.505220 3.061684 1.096888 1.754071 0.000000 46 C 2.775466 2.782186 1.531694 2.160209 2.160405 47 H 3.780333 3.786550 2.183461 2.502165 2.503094 48 H 2.597265 3.144116 2.180125 3.077828 2.524442 49 H 3.136673 2.603426 2.180173 2.524988 3.078004 46 47 48 49 46 C 0.000000 47 H 1.093806 0.000000 48 H 1.094854 1.767209 0.000000 49 H 1.094839 1.767211 1.766966 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8042296 0.1686631 0.1600077 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1501.2561817513 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02055 SCF Done: E(RB3LYP) = -795.543168267 A.U. after 12 cycles Convg = 0.7104D-08 -V/T = 2.0043 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.061324999 0.016349925 0.010963117 2 6 -0.007606196 -0.000798038 -0.000307412 3 6 0.002992960 0.000523035 -0.001179926 4 1 -0.000113706 -0.000399363 0.002456827 5 1 -0.000225909 0.000463267 0.000816453 6 6 -0.001365746 -0.000409744 0.000448614 7 1 -0.000242935 -0.000063809 0.000209781 8 6 0.001213956 0.001626944 0.001273820 9 1 0.000004913 -0.000487502 -0.001371536 10 1 -0.000607596 -0.001282171 0.000816251 11 1 0.000258235 -0.000132182 0.000410555 12 6 0.002575372 0.001943727 0.004369927 13 1 -0.000724323 -0.000739087 0.000424747 14 1 -0.001360772 -0.000807209 -0.001185864 15 1 0.000236031 -0.001335958 -0.001846963 16 6 -0.003250974 -0.004390177 -0.000219944 17 6 0.001575545 0.001016775 -0.001116717 18 1 -0.000305574 0.000605939 0.002703318 19 1 0.000047025 -0.000510340 0.001009877 20 6 -0.000721518 0.001950370 0.002528685 21 1 0.000024599 0.000616736 -0.001429320 22 1 0.000808414 -0.000566000 -0.000008135 23 1 -0.000571158 -0.000469230 -0.000016683 24 6 0.001360784 -0.002270957 0.003001283 25 1 -0.000549345 0.003084792 -0.000052635 26 1 -0.000530193 0.000381007 -0.000349898 27 1 -0.000545429 0.000993240 -0.001199680 28 8 -0.053353902 -0.015758264 -0.011724821 29 1 -0.087725351 -0.039796055 -0.170877732 30 6 0.112636242 0.020576054 0.199992721 31 1 0.000349615 0.016890735 -0.014225745 32 8 -0.027860294 -0.005357785 -0.035337834 33 1 -0.000154047 -0.000037677 -0.000097088 34 6 -0.000162073 0.008930757 0.006133641 35 1 0.000724395 -0.000516009 0.000626304 36 1 0.001541660 -0.000447567 0.000075641 37 6 0.004577954 -0.002814250 0.006022429 38 1 -0.001138448 0.001004247 -0.001992046 39 1 -0.000815627 0.001379010 -0.000133803 40 6 -0.002547000 0.000857316 0.000125726 41 1 0.000516999 0.000063711 0.000553745 42 1 -0.000083343 0.000107828 0.000135220 43 6 -0.000117971 0.000101160 -0.000385857 44 1 -0.000067613 -0.000046231 -0.000023416 45 1 0.000021784 -0.000007867 0.000005767 46 6 -0.000020156 -0.000040369 -0.000053680 47 1 -0.000025991 0.000006797 0.000015871 48 1 0.000004031 0.000001868 0.000012314 49 1 -0.000002321 0.000008601 0.000004103 ------------------------------------------------------------------- Cartesian Forces: Max 0.199992721 RMS 0.026332300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138992258 RMS 0.008526137 Search for a local minimum. Step number 2 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.01D-02 DEPred=-8.60D-02 R= 9.31D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9983D-01 Trust test= 9.31D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04312791 RMS(Int)= 0.01018063 Iteration 2 RMS(Cart)= 0.01109369 RMS(Int)= 0.00088898 Iteration 3 RMS(Cart)= 0.00016868 RMS(Int)= 0.00087385 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00087385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98422 -0.00236 -0.00798 0.00000 -0.00859 2.97563 R2 2.97792 -0.00269 -0.00603 0.00000 -0.00627 2.97165 R3 2.23587 0.02901 0.06998 0.00000 0.06844 2.30431 R4 5.06533 0.00872 -0.01208 0.00000 -0.01608 5.04925 R5 5.17866 0.00881 0.05621 0.00000 0.05750 5.23617 R6 4.24100 0.00555 0.01851 0.00000 0.02143 4.26243 R7 2.88249 -0.00174 -0.00265 0.00000 -0.00324 2.87926 R8 2.92256 -0.00101 -0.00411 0.00000 -0.00411 2.91845 R9 2.88776 0.00362 0.01284 0.00000 0.01336 2.90112 R10 2.05748 -0.00661 -0.01546 0.00000 -0.01606 2.04142 R11 2.07065 -0.00069 -0.00274 0.00000 -0.00274 2.06790 R12 2.89135 -0.00145 -0.00452 0.00000 -0.00508 2.88626 R13 5.03167 0.00066 0.00294 0.00000 0.00340 5.03506 R14 2.06781 -0.00025 -0.00102 0.00000 -0.00102 2.06679 R15 2.89119 -0.00144 -0.00427 0.00000 -0.00475 2.88644 R16 2.06668 -0.00019 -0.00093 0.00000 -0.00093 2.06575 R17 2.06204 0.00055 0.00198 0.00000 0.00198 2.06402 R18 2.05936 -0.00163 -0.00700 0.00000 -0.00700 2.05236 R19 2.06246 -0.00036 -0.00156 0.00000 -0.00156 2.06090 R20 2.06437 -0.00004 -0.00032 0.00000 -0.00032 2.06405 R21 2.05566 0.00188 0.00865 0.00000 0.00865 2.06430 R22 2.06204 0.00002 0.00060 0.00000 0.00115 2.06320 R23 5.03642 -0.00722 -0.01784 0.00000 -0.01616 5.02026 R24 4.43304 0.00258 0.01225 0.00000 0.01093 4.44397 R25 2.88905 -0.00337 -0.00929 0.00000 -0.01014 2.87890 R26 2.92147 -0.00080 -0.00417 0.00000 -0.00417 2.91731 R27 2.88000 0.00397 0.01318 0.00000 0.01396 2.89396 R28 2.05750 -0.00687 -0.01601 0.00000 -0.01710 2.04040 R29 2.07081 -0.00077 -0.00320 0.00000 -0.00320 2.06762 R30 5.08034 -0.00066 -0.00051 0.00000 -0.00003 5.08032 R31 2.06198 0.00080 0.00342 0.00000 0.00342 2.06540 R32 2.05166 0.00084 0.00354 0.00000 0.00354 2.05520 R33 2.05995 0.00066 0.00311 0.00000 0.00311 2.06306 R34 2.05594 0.00285 0.01207 0.00000 0.01207 2.06801 R35 2.05970 0.00053 0.00304 0.00000 0.00304 2.06274 R36 2.05789 -0.00029 -0.00311 0.00000 -0.00210 2.05579 R37 4.52452 -0.00019 0.00171 0.00000 0.00178 4.52629 R38 4.10235 -0.04058 -0.15658 0.00000 -0.16309 3.93925 R39 4.96196 0.02834 0.11578 0.00000 0.11900 5.08096 R40 5.20049 0.02137 0.05490 0.00000 0.05712 5.25761 R41 1.74125 0.13899 0.44799 0.00000 0.44612 2.18737 R42 2.19430 -0.02179 -0.09456 0.00000 -0.09456 2.09974 R43 2.64204 -0.02970 -0.08585 0.00000 -0.08401 2.55803 R44 2.94881 0.00893 0.05081 0.00000 0.05081 2.99962 R45 2.07331 -0.00069 -0.00286 0.00000 -0.00286 2.07045 R46 2.06997 0.00038 0.00169 0.00000 0.00169 2.07166 R47 2.90855 -0.00099 -0.00284 0.00000 -0.00284 2.90570 R48 2.06789 0.00219 0.00936 0.00000 0.00936 2.07725 R49 2.08134 -0.00134 -0.00592 0.00000 -0.00592 2.07542 R50 2.88614 0.00234 0.01006 0.00000 0.01006 2.89620 R51 2.07231 0.00067 0.00275 0.00000 0.00275 2.07507 R52 2.07475 0.00006 0.00035 0.00000 0.00035 2.07510 R53 2.89771 0.00022 0.00135 0.00000 0.00135 2.89907 R54 2.07291 0.00004 0.00023 0.00000 0.00023 2.07313 R55 2.07282 0.00001 0.00002 0.00000 0.00002 2.07284 R56 2.89448 0.00001 0.00004 0.00000 0.00004 2.89452 R57 2.06699 0.00002 0.00006 0.00000 0.00006 2.06705 R58 2.06897 0.00001 0.00006 0.00000 0.00006 2.06903 R59 2.06895 0.00001 0.00002 0.00000 0.00002 2.06897 A1 2.06842 0.00152 0.00783 0.00000 0.00769 2.07611 A2 2.02603 0.00045 0.00097 0.00000 0.00053 2.02655 A3 2.00978 0.00222 0.00271 0.00000 0.00043 2.01022 A4 1.91479 -0.00336 -0.01401 0.00000 -0.01346 1.90133 A5 1.71905 0.00037 0.00013 0.00000 0.00014 1.71919 A6 2.02776 -0.00116 -0.00530 0.00000 -0.00480 2.02297 A7 2.12081 0.00444 0.01600 0.00000 0.01540 2.13621 A8 2.01415 -0.00387 -0.01278 0.00000 -0.01331 2.00084 A9 1.74223 -0.00100 -0.00351 0.00000 -0.00365 1.73857 A10 0.87404 0.01888 0.05908 0.00000 0.05895 0.93300 A11 1.92385 -0.00114 -0.00435 0.00000 -0.00434 1.91951 A12 1.86701 -0.00001 -0.00122 0.00000 -0.00111 1.86590 A13 1.87804 0.00128 0.00366 0.00000 0.00334 1.88139 A14 1.96306 -0.00109 -0.00416 0.00000 -0.00436 1.95870 A15 1.93990 0.00026 0.00131 0.00000 0.00146 1.94136 A16 1.88849 0.00082 0.00516 0.00000 0.00535 1.89384 A17 1.88986 0.00070 0.00136 0.00000 0.00123 1.89109 A18 1.86398 0.00018 0.00185 0.00000 0.00187 1.86585 A19 1.99962 0.00036 0.00127 0.00000 0.00146 2.00108 A20 1.87671 0.00102 0.00259 0.00000 0.00269 1.87940 A21 1.90171 -0.00207 -0.00756 0.00000 -0.00765 1.89406 A22 1.92781 -0.00006 0.00084 0.00000 0.00072 1.92854 A23 1.92354 0.00285 0.00816 0.00000 0.00908 1.93261 A24 1.94147 0.00005 0.00045 0.00000 0.00060 1.94207 A25 1.91656 0.00009 0.00147 0.00000 0.00113 1.91770 A26 1.90523 -0.00014 -0.00161 0.00000 -0.00157 1.90367 A27 1.94198 0.00038 0.00130 0.00000 0.00145 1.94343 A28 1.85215 0.00007 0.00072 0.00000 0.00067 1.85282 A29 1.90488 -0.00047 -0.00251 0.00000 -0.00247 1.90241 A30 1.86060 0.00199 0.01067 0.00000 0.01067 1.87127 A31 1.98455 -0.00006 0.00000 0.00000 -0.00001 1.98454 A32 1.94106 -0.00070 -0.00394 0.00000 -0.00393 1.93713 A33 1.87896 -0.00079 -0.00394 0.00000 -0.00396 1.87501 A34 1.89153 -0.00070 -0.00368 0.00000 -0.00367 1.88786 A35 1.90364 0.00023 0.00082 0.00000 0.00082 1.90445 A36 1.87972 0.00174 0.00562 0.00000 0.00560 1.88532 A37 1.95122 0.00043 -0.00139 0.00000 -0.00116 1.95006 A38 1.91494 -0.00315 -0.00089 0.00000 -0.00129 1.91365 A39 1.89522 -0.00082 -0.00303 0.00000 -0.00307 1.89215 A40 1.91224 -0.00078 -0.00701 0.00000 -0.00690 1.90534 A41 1.90995 0.00256 0.00642 0.00000 0.00655 1.91650 A42 2.02541 0.00592 0.01711 0.00000 0.01723 2.04264 A43 2.05023 0.00228 -0.00226 0.00000 -0.00125 2.04899 A44 1.92152 0.00029 -0.00016 0.00000 -0.00011 1.92141 A45 1.86505 -0.00016 -0.00084 0.00000 -0.00080 1.86424 A46 1.87755 0.00002 0.00081 0.00000 0.00064 1.87819 A47 1.95762 -0.00151 -0.00457 0.00000 -0.00484 1.95278 A48 1.94392 0.00103 0.00376 0.00000 0.00386 1.94777 A49 1.89476 0.00033 0.00104 0.00000 0.00128 1.89603 A50 2.00149 -0.00050 -0.00162 0.00000 -0.00144 2.00005 A51 1.89956 -0.00101 -0.00331 0.00000 -0.00359 1.89597 A52 1.92838 0.00000 0.00113 0.00000 0.00097 1.92934 A53 1.88925 0.00058 0.00086 0.00000 0.00086 1.89011 A54 1.86312 0.00073 0.00285 0.00000 0.00291 1.86603 A55 1.87792 0.00029 0.00029 0.00000 0.00050 1.87842 A56 1.92036 0.00258 0.00755 0.00000 0.00855 1.92891 A57 1.85667 0.00221 0.01197 0.00000 0.01199 1.86866 A58 1.99348 -0.00104 -0.00623 0.00000 -0.00624 1.98724 A59 1.94011 -0.00054 -0.00300 0.00000 -0.00302 1.93710 A60 1.87843 -0.00053 -0.00223 0.00000 -0.00220 1.87622 A61 1.88459 -0.00050 -0.00227 0.00000 -0.00227 1.88232 A62 1.90604 0.00044 0.00212 0.00000 0.00209 1.90813 A63 1.88146 0.00081 0.00605 0.00000 0.00594 1.88740 A64 1.94537 0.00080 0.00271 0.00000 0.00271 1.94808 A65 1.91183 -0.00092 -0.00139 0.00000 -0.00118 1.91065 A66 1.89746 -0.00074 -0.00447 0.00000 -0.00447 1.89299 A67 1.91509 -0.00133 -0.00566 0.00000 -0.00590 1.90918 A68 1.91226 0.00132 0.00262 0.00000 0.00272 1.91497 A69 2.05103 0.00049 0.00108 0.00000 0.00113 2.05216 A70 0.86113 0.01928 0.05757 0.00000 0.05790 0.91902 A71 1.06574 -0.00010 -0.00053 0.00000 -0.00124 1.06449 A72 2.19271 -0.00090 -0.00565 0.00000 -0.00618 2.18653 A73 2.26867 0.00113 0.01119 0.00000 0.01162 2.28029 A74 1.26097 0.00122 0.00036 0.00000 -0.00111 1.25986 A75 1.73058 -0.01007 -0.06151 0.00000 -0.05723 1.67335 A76 1.14863 -0.00116 -0.00581 0.00000 -0.00575 1.14287 A77 2.89773 -0.00167 -0.01512 0.00000 -0.01508 2.88265 A78 2.17722 -0.00194 -0.00806 0.00000 -0.00839 2.16883 A79 2.12027 0.00058 0.01465 0.00000 0.01604 2.13632 A80 1.77810 0.00078 0.01784 0.00000 0.01524 1.79334 A81 2.28979 -0.00991 -0.08139 0.00000 -0.07649 2.21330 A82 1.61407 0.01202 0.07982 0.00000 0.07528 1.68935 A83 1.88307 0.00291 0.01547 0.00000 0.01485 1.89792 A84 1.82088 -0.00010 -0.00484 0.00000 -0.00488 1.81600 A85 2.01817 -0.00377 -0.01224 0.00000 -0.01106 2.00712 A86 1.23459 -0.00306 -0.00918 0.00000 -0.00999 1.22460 A87 1.28241 -0.00118 0.00006 0.00000 -0.00049 1.28192 A88 1.22459 -0.00242 -0.00725 0.00000 -0.00808 1.21650 A89 1.25970 -0.00019 0.00001 0.00000 -0.00013 1.25957 A90 0.99143 -0.00075 0.00070 0.00000 0.00063 0.99207 A91 0.98954 -0.00204 -0.00729 0.00000 -0.00793 0.98162 A92 1.92723 -0.00129 -0.00423 0.00000 -0.00477 1.92246 A93 1.61393 0.00106 0.00124 0.00000 -0.00016 1.61377 A94 2.49865 0.00239 0.01132 0.00000 0.01098 2.50963 A95 1.93929 -0.00268 -0.00536 0.00000 -0.00617 1.93312 A96 2.54211 -0.00137 0.00008 0.00000 -0.00062 2.54149 A97 1.30864 0.00028 0.00358 0.00000 0.00288 1.31152 A98 0.97887 0.00088 0.00322 0.00000 0.00330 0.98217 A99 1.60400 0.00114 0.00096 0.00000 -0.00029 1.60371 A100 2.63061 0.00606 0.02703 0.00000 0.02611 2.65672 A101 1.29069 -0.00053 -0.00188 0.00000 -0.00198 1.28870 A102 1.67401 0.00369 0.01667 0.00000 0.01632 1.69033 A103 1.89641 -0.00142 -0.00673 0.00000 -0.00681 1.88960 A104 1.96513 -0.00288 -0.00646 0.00000 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-0.00030 0.00000 -0.00029 -1.11606 D209 1.01819 -0.00025 -0.00122 0.00000 -0.00122 1.01698 D210 1.12696 0.00047 0.00261 0.00000 0.00260 1.12956 D211 -3.13563 0.00037 0.00203 0.00000 0.00201 -3.13362 D212 -1.00167 0.00024 0.00110 0.00000 0.00108 -1.00058 D213 -1.01208 -0.00005 -0.00031 0.00000 -0.00031 -1.01239 D214 1.00638 -0.00006 -0.00032 0.00000 -0.00032 1.00606 D215 3.13870 -0.00005 -0.00037 0.00000 -0.00037 3.13833 D216 3.13784 0.00007 0.00026 0.00000 0.00026 3.13809 D217 -1.12689 0.00006 0.00024 0.00000 0.00024 -1.12665 D218 1.00543 0.00006 0.00020 0.00000 0.00020 1.00563 D219 1.12299 0.00000 0.00020 0.00000 0.00020 1.12319 D220 3.14144 0.00000 0.00019 0.00000 0.00019 -3.14156 D221 -1.00942 0.00000 0.00014 0.00000 0.00014 -1.00928 D222 3.14097 0.00003 0.00031 0.00000 0.00031 3.14128 D223 -1.04588 0.00003 0.00031 0.00000 0.00031 -1.04557 D224 1.04454 0.00002 0.00022 0.00000 0.00022 1.04476 D225 1.01091 -0.00002 -0.00021 0.00000 -0.00021 1.01070 D226 3.10725 -0.00002 -0.00021 0.00000 -0.00021 3.10704 D227 -1.08551 -0.00003 -0.00030 0.00000 -0.00030 -1.08581 D228 -1.01280 0.00000 0.00001 0.00000 0.00001 -1.01279 D229 1.08354 0.00000 0.00001 0.00000 0.00001 1.08355 D230 -3.10922 -0.00001 -0.00007 0.00000 -0.00007 -3.10930 Item Value Threshold Converged? Maximum Force 0.138992 0.000450 NO RMS Force 0.008526 0.000300 NO Maximum Displacement 0.486396 0.001800 NO RMS Displacement 0.051674 0.001200 NO Predicted change in Energy=-2.699614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.492532 -0.033409 -0.190726 2 6 0 2.619212 -1.120311 -0.360204 3 6 0 3.926491 -0.612239 0.235072 4 1 0 3.837879 -0.625580 1.311623 5 1 0 4.703426 -1.330773 -0.043400 6 6 0 4.320196 0.797308 -0.201911 7 1 0 4.532748 0.835511 -1.274076 8 6 0 2.739659 -1.410398 -1.872301 9 1 0 3.349272 -2.310096 -1.981317 10 1 0 3.227262 -0.617310 -2.431573 11 1 0 1.761039 -1.607493 -2.311419 12 6 0 2.147103 -2.399445 0.345339 13 1 0 2.909723 -3.167466 0.198490 14 1 0 1.204731 -2.765355 -0.068599 15 1 0 2.032207 -2.208060 1.414073 16 6 0 1.854709 1.480081 -0.416614 17 6 0 3.221444 1.786163 0.182760 18 1 0 3.125785 1.794341 1.258216 19 1 0 3.488326 2.798924 -0.133821 20 6 0 1.827308 1.723101 -1.940893 21 1 0 1.858444 2.804860 -2.093844 22 1 0 2.674693 1.293457 -2.470182 23 1 0 0.900072 1.349642 -2.379785 24 6 0 0.752852 2.322161 0.233044 25 1 0 0.977334 3.377340 0.049208 26 1 0 -0.227491 2.098277 -0.191564 27 1 0 0.739516 2.137214 1.305002 28 8 0 0.369022 -0.368181 -0.526215 29 1 0 -0.617153 -0.799584 1.258933 30 6 0 0.088587 -0.549600 2.141687 31 1 0 0.117537 -1.503767 2.710322 32 8 0 1.345463 -0.053655 2.059962 33 1 0 5.247441 1.081702 0.302380 34 6 0 -0.936597 0.351162 2.952395 35 1 0 -0.894326 1.368506 2.547876 36 1 0 -0.679047 0.417833 4.015900 37 6 0 -2.375617 -0.170994 2.807865 38 1 0 -2.657051 -0.170744 1.745271 39 1 0 -2.406215 -1.220805 3.129026 40 6 0 -3.407215 0.627606 3.612171 41 1 0 -3.117962 0.628653 4.671467 42 1 0 -3.386460 1.676887 3.289068 43 6 0 -4.839826 0.093315 3.486948 44 1 0 -5.134132 0.093981 2.430107 45 1 0 -4.861780 -0.954857 3.809503 46 6 0 -5.858856 0.898145 4.299338 47 1 0 -6.868732 0.492685 4.188722 48 1 0 -5.610626 0.886478 5.365649 49 1 0 -5.883079 1.944056 3.976566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.574638 0.000000 3 C 2.537815 1.523637 0.000000 4 H 2.847520 2.127184 1.080274 0.000000 5 H 3.466222 2.118634 1.094287 1.755721 0.000000 6 C 2.947185 2.568204 1.527345 2.132610 2.168115 7 H 3.342391 2.884792 2.177397 3.050159 2.497295 8 C 2.505817 1.544376 2.546890 3.458236 2.684698 9 H 3.440495 2.139295 2.851014 3.730923 2.558971 10 H 2.893376 2.216598 2.756800 3.792682 2.896802 11 H 2.654652 2.186560 3.487739 4.289971 3.725336 12 C 2.512758 1.535206 2.524378 2.634203 2.797850 13 H 3.461536 2.141816 2.750334 2.926042 2.578628 14 H 2.749777 2.189054 3.483691 3.662939 3.781472 15 H 2.756036 2.162367 2.743174 2.403163 3.166903 16 C 1.572530 2.711030 3.015755 3.369507 4.019375 17 C 2.537611 3.017464 2.500433 2.733282 3.458715 18 H 2.847388 3.372106 2.734883 2.523083 3.734902 19 H 3.465334 4.020823 3.458917 3.733460 4.305699 20 C 2.502096 3.348235 3.820367 4.487489 4.604202 21 H 3.436789 4.357895 4.623553 5.223341 5.422334 22 H 2.890328 3.206457 3.537948 4.397471 4.109941 23 H 2.656279 3.624199 4.454848 5.114558 5.206614 24 C 2.505078 3.960537 4.322348 4.401125 5.387707 25 H 3.457775 4.805439 4.964758 5.079348 6.004887 26 H 2.739081 4.300171 4.978402 5.119200 6.007852 27 H 2.741503 4.113105 4.342932 4.151256 5.436700 28 O 1.219386 2.378364 3.646192 3.934066 4.466179 29 H 2.671948 3.632978 4.661340 4.458740 5.503344 30 C 2.770859 3.604057 4.285862 3.840829 5.165421 31 H 3.531097 3.979139 4.629235 4.070445 5.351943 32 O 2.255579 2.935540 3.209976 2.664441 4.163061 33 H 3.947906 3.492201 2.149157 2.433156 2.497108 34 C 3.990962 5.077630 5.653461 5.142157 6.604056 35 H 3.893893 5.195776 5.701991 5.281900 6.733176 36 H 4.755531 5.691633 6.047040 5.366978 6.964665 37 C 4.896229 5.990507 6.821329 6.407255 7.719304 38 H 4.581047 5.759657 6.768947 6.525262 7.663005 39 H 5.256510 6.118802 6.989170 6.530387 7.786102 40 C 6.237507 7.426493 8.168553 7.704179 9.109388 41 H 6.733194 7.828905 8.416991 7.825943 9.340420 42 H 6.232065 7.563702 8.249015 7.835988 9.251898 43 C 7.323941 8.480018 9.376610 8.975044 10.274485 44 H 7.127249 8.329146 9.349429 9.070047 10.243326 45 H 7.564931 8.566158 9.493558 9.057146 10.318883 46 C 8.664374 9.882465 10.702922 10.260353 11.635689 47 H 9.453416 10.644978 11.549417 11.142698 12.455950 48 H 9.065007 10.224619 10.932776 10.392098 11.855534 49 H 8.699214 10.024313 10.805604 10.402017 11.788075 6 7 8 9 10 6 C 0.000000 7 H 1.093698 0.000000 8 C 3.187831 2.935498 0.000000 9 H 3.710114 3.434480 1.092232 0.000000 10 H 2.857804 2.270415 1.086061 1.755888 0.000000 11 H 4.096630 3.837541 1.090582 1.767796 1.773332 12 C 3.903978 4.333445 2.499453 2.620404 3.471885 13 H 4.227196 4.563604 2.721100 2.383242 3.677140 14 H 4.734603 5.049268 2.728599 2.909433 3.779996 15 H 4.108350 4.768876 3.454998 3.643315 4.329854 16 C 2.567275 2.884892 3.355150 4.364339 3.216055 17 C 1.527436 2.178446 3.830587 4.634535 3.551261 18 H 2.133697 3.051459 4.496619 5.233634 4.409184 19 H 2.168665 2.499198 4.615323 5.434581 4.125346 20 C 3.177364 2.924357 3.264338 4.310996 2.770949 21 H 3.697283 3.420856 4.312078 5.328978 3.701212 22 H 2.845856 2.256713 2.769930 3.698600 1.989436 23 H 4.092122 3.831874 3.355509 4.421656 3.047523 24 C 3.903883 4.332337 4.723545 5.753486 4.675829 25 H 4.230172 4.566502 5.451644 6.488147 5.212838 26 H 4.730125 5.042449 4.892817 5.952328 4.932279 27 H 4.109428 4.768090 5.165402 6.114678 5.266714 28 O 4.132229 4.398271 2.918576 3.843208 3.444124 29 H 5.390876 5.967508 4.630973 5.339794 5.332222 30 C 5.021267 5.773779 4.886845 5.543516 5.547122 31 H 5.606995 6.390754 5.280595 5.753760 6.074149 32 O 3.832655 4.697362 4.387167 5.043681 4.902322 33 H 1.093148 1.748316 4.150755 4.508061 3.800298 34 C 6.146753 6.929025 6.316301 7.056379 6.874793 35 H 5.922739 6.659169 6.361299 7.214834 6.762091 36 H 6.551821 7.437816 7.049886 7.722407 7.609250 37 C 7.404746 8.087076 7.043162 7.764430 7.683955 38 H 7.308257 7.862710 6.614231 7.385134 7.229840 39 H 7.772550 8.471420 7.178388 7.773532 7.938548 40 C 8.619101 9.325323 8.486281 9.250260 9.060516 41 H 8.894069 9.691524 9.016117 9.732466 9.605596 42 H 8.506064 9.178455 8.584893 9.436264 9.040486 43 C 9.899964 10.538659 9.403792 10.136056 10.030543 44 H 9.839030 10.378796 9.097828 9.859432 9.698184 45 H 10.172030 10.830759 9.501173 10.138621 10.222405 46 C 11.130342 11.792044 10.832957 11.598666 11.408738 47 H 12.023417 12.647269 11.518633 12.261018 12.123922 48 H 11.385381 12.123390 11.286755 12.019808 11.881343 49 H 11.085193 11.716977 10.945922 11.782635 11.429048 11 12 13 14 15 11 H 0.000000 12 C 2.799034 0.000000 13 H 3.170589 1.092250 0.000000 14 H 2.584640 1.092383 1.772012 0.000000 15 H 3.783319 1.091798 1.779926 1.787068 0.000000 16 C 3.623834 3.964440 4.805320 4.308981 4.121324 17 C 4.457647 4.324345 4.963452 4.984640 4.345600 18 H 5.116376 4.402159 5.078310 5.122667 4.152038 19 H 5.209795 5.389946 6.003584 6.015003 5.439316 20 C 3.351795 4.724881 5.446670 4.902991 5.172215 21 H 4.418787 5.754800 6.482951 5.962906 6.120870 22 H 3.045567 4.673653 5.203545 4.939873 5.268857 23 H 3.080679 4.799691 5.575882 4.729440 5.322813 24 C 4.788832 4.924440 5.898245 5.116445 4.853296 25 H 5.570934 5.901465 6.825752 6.148032 5.845709 26 H 4.709646 5.114339 6.141849 5.071617 5.121411 27 H 5.305171 4.845980 5.837276 5.112572 4.534794 28 O 2.580805 2.836761 3.849202 2.579587 3.148978 29 H 4.365310 3.321946 4.378386 2.990964 3.004494 30 C 4.873026 3.299436 4.311385 3.322757 2.656608 31 H 5.284860 3.242611 4.107737 3.239754 2.417075 32 O 4.657906 3.014182 3.950672 3.450203 2.351649 33 H 5.120421 4.661794 4.850891 5.592940 4.732455 34 C 6.230675 4.885877 5.895669 4.839874 4.210683 35 H 6.286516 5.319673 6.369101 5.323608 4.758354 36 H 7.077495 5.421919 6.348722 5.510394 4.584290 37 C 6.736655 5.611152 6.612299 5.274813 5.051851 38 H 6.167698 5.477848 6.508598 4.993546 5.123425 39 H 6.863962 5.465420 6.374695 5.064522 4.859560 40 C 8.172847 7.119388 8.121545 6.806637 6.516129 41 H 8.807139 7.456922 8.411364 7.257631 6.721741 42 H 8.285490 7.476787 8.524163 7.217097 6.926064 43 C 8.949035 8.056100 9.027855 7.573017 7.537770 44 H 8.539348 7.973696 8.962185 7.389217 7.595270 45 H 9.041756 7.950579 8.850498 7.424294 7.405110 46 C 10.394379 9.518592 10.499244 9.077135 8.957797 47 H 11.006158 10.218673 11.177515 9.691255 9.706668 48 H 10.931547 9.807302 10.757804 9.450717 9.143523 49 H 10.515930 9.825255 10.849649 9.422259 9.298289 16 17 18 19 20 16 C 0.000000 17 C 1.523450 0.000000 18 H 2.125900 1.079733 0.000000 19 H 2.118496 1.094136 1.754534 0.000000 20 C 1.543773 2.541160 3.453319 2.679904 0.000000 21 H 2.137324 2.842260 3.723387 2.549165 1.092962 22 H 2.219086 2.753143 3.788841 2.896034 1.087567 23 H 2.186867 3.485105 4.287961 3.720730 1.091726 24 C 1.531418 2.526612 2.638254 2.800841 2.497864 25 H 2.141581 2.754217 2.929749 2.583244 2.723870 26 H 2.183660 3.483201 3.665884 3.781738 2.724538 27 H 2.153937 2.746385 2.411230 3.172386 3.448277 28 O 2.373890 3.644196 3.931977 4.462577 2.915711 29 H 3.756918 4.751744 4.553903 5.634180 4.751653 30 C 3.712640 4.371267 3.936896 5.286660 4.985556 31 H 4.658202 5.181356 4.694219 6.161536 5.913526 32 O 2.957213 3.229261 2.688388 4.188288 4.404074 33 H 3.490887 2.148311 2.433701 2.496720 4.140166 34 C 4.518415 5.198021 4.632058 5.924206 5.784951 35 H 4.044484 4.765268 4.243331 5.333408 5.261376 36 H 5.214928 5.637298 4.896565 6.344823 6.593097 37 C 5.569468 6.484499 6.043954 7.201372 6.618374 38 H 5.268297 6.389651 6.126988 7.079236 6.106057 39 H 6.166184 7.028008 6.572219 7.845382 7.231416 40 C 6.681741 7.552631 7.041482 8.142209 7.709530 41 H 7.165261 7.853432 7.210652 8.452450 8.329274 42 H 6.421889 7.302430 6.822572 7.761302 7.384984 43 C 7.872593 8.875104 8.444625 9.475674 8.750333 44 H 7.672613 8.816445 8.514152 9.393467 8.379816 45 H 8.300615 9.273886 8.824305 9.968197 9.218590 46 C 9.059688 10.009328 9.527611 10.518349 9.934694 47 H 9.913753 10.933090 10.496311 11.457389 10.710145 48 H 9.461404 10.279944 9.696397 10.802433 10.459845 49 H 8.910032 9.864595 9.411242 10.268851 9.721893 21 22 23 24 25 21 H 0.000000 22 H 1.758474 0.000000 23 H 1.765757 1.777810 0.000000 24 C 2.621018 3.472626 2.791834 0.000000 25 H 2.386789 3.683873 3.165049 1.094344 0.000000 26 H 2.910164 3.776574 2.572968 1.091554 1.773577 27 H 3.640042 4.325373 3.771433 1.087878 1.780868 28 O 3.839795 3.443279 2.582373 2.821656 3.837979 29 H 5.510146 5.396607 4.490146 3.560148 4.631686 30 C 5.685465 5.599476 4.970848 3.511578 4.537531 31 H 6.683939 6.418811 5.887571 4.601984 5.625476 32 O 5.068369 4.909559 4.677496 3.055048 3.993792 33 H 4.494048 3.788268 5.115215 4.663140 4.854675 34 C 6.268766 6.582832 5.727343 3.759515 4.609705 35 H 5.584481 6.158282 5.244241 2.996849 3.712394 36 H 7.033188 7.354152 6.653320 4.470661 5.218901 37 C 7.128094 7.450371 6.320932 4.757399 5.607418 38 H 6.631947 6.952800 5.655156 4.486519 5.354837 39 H 7.853131 7.967953 6.919952 5.560488 6.486649 40 C 8.063883 8.627165 7.414688 5.621048 6.283312 41 H 8.675824 9.219543 8.147673 6.127869 6.759586 42 H 7.599808 8.369800 7.114586 5.185515 5.694815 43 C 9.130418 9.664147 8.303212 6.843515 7.512804 44 H 8.758488 9.296737 7.818143 6.666968 7.334789 45 H 9.702906 10.064183 8.764527 7.419839 8.185536 46 C 10.201228 10.899731 9.513024 7.891594 8.422797 47 H 10.999108 11.664441 10.209504 8.779688 9.328320 48 H 10.728990 11.411064 10.128942 8.300523 8.824407 49 H 9.875325 10.734025 9.314916 7.628401 8.033909 26 27 28 29 30 26 H 0.000000 27 H 1.782226 0.000000 28 O 2.559538 3.125321 0.000000 29 H 3.263951 3.235345 2.084563 0.000000 30 C 3.543334 2.888376 2.688728 1.157504 0.000000 31 H 4.638395 3.952027 3.439182 1.772618 1.111134 32 O 3.489178 2.395212 2.782208 2.247203 1.353653 33 H 5.590375 4.737166 5.156327 6.232792 5.714715 34 C 3.666023 2.951820 3.784551 2.072215 1.587332 35 H 2.912347 2.192051 3.749956 2.537482 2.193226 36 H 4.553081 3.509638 4.727270 3.014433 2.244519 37 C 4.331352 4.158181 4.322964 2.426213 2.580589 38 H 3.847408 4.130033 3.788898 2.189326 2.799858 39 H 5.175853 4.949644 4.667944 2.622102 2.765754 40 C 5.171259 4.979691 5.690149 3.919062 3.970991 41 H 5.844971 5.337507 6.337873 4.465344 4.250886 42 H 4.719263 4.601314 5.730823 4.233605 4.283653 43 C 6.230967 6.329887 6.591703 4.857189 5.149012 44 H 5.913162 6.319842 6.264035 4.751127 5.270122 45 H 6.841549 6.870804 6.819379 4.954429 5.239464 46 C 7.302108 7.351180 7.979725 6.292995 6.490262 47 H 8.116089 8.300949 8.680829 7.023949 7.326732 48 H 7.831297 7.640517 8.487899 6.681519 6.703528 49 H 7.027287 7.143761 8.044268 6.530165 6.726507 31 32 33 34 35 31 H 0.000000 32 O 2.008382 0.000000 33 H 6.228865 4.427591 0.000000 34 C 2.147221 2.483569 6.767467 0.000000 35 H 3.049624 2.697639 6.545672 1.095633 0.000000 36 H 2.455937 2.854231 7.025256 1.096275 1.762163 37 C 2.828712 3.797310 8.121435 1.537632 2.152179 38 H 3.225928 4.016573 8.132131 2.165524 2.473997 39 H 2.573850 4.071883 8.477613 2.159179 3.054189 40 C 4.216628 5.045931 9.277068 2.572096 2.827767 41 H 4.343012 5.216097 9.448500 2.791158 3.162527 42 H 4.767546 5.186190 9.155261 2.805837 2.618242 43 C 5.265858 6.349464 10.624092 3.948091 4.251462 44 H 5.496485 6.491838 10.643302 4.237715 4.428796 45 H 5.128654 6.511753 10.892375 4.224615 4.767641 46 C 6.634110 7.604140 11.805050 5.132453 5.285396 47 H 7.414811 8.503123 12.737827 6.061250 6.257232 48 H 6.750991 7.758775 11.982172 5.287429 5.515041 49 H 7.035498 7.740545 11.752947 5.296595 5.221117 36 37 38 39 40 36 H 0.000000 37 C 2.164350 0.000000 38 H 3.068335 1.099232 0.000000 39 H 2.540627 1.098264 1.755085 0.000000 40 C 2.765845 1.532601 2.164584 2.156861 0.000000 41 H 2.534269 2.159519 3.068240 2.511215 1.098078 42 H 3.073042 2.160561 2.515767 3.063186 1.098097 43 C 4.206802 2.569697 2.804937 2.788813 1.534119 44 H 4.739979 2.796841 2.583604 3.107842 2.159693 45 H 4.407054 2.792620 3.120371 2.561947 2.158446 46 C 5.209746 3.937068 4.232887 4.216670 2.560456 47 H 6.192549 4.747138 4.914147 4.896228 3.511796 48 H 5.134386 4.257440 4.790455 4.439749 2.827847 49 H 5.423361 4.259294 4.456266 4.777368 2.827672 41 42 43 44 45 41 H 0.000000 42 H 1.755537 0.000000 43 C 2.157426 2.158502 0.000000 44 H 3.061782 2.509534 1.097055 0.000000 45 H 2.508264 3.061617 1.096900 1.754130 0.000000 46 C 2.779137 2.782055 1.531715 2.160075 2.160490 47 H 3.784151 3.786546 2.183676 2.502104 2.503406 48 H 2.600334 3.143860 2.180082 3.077743 2.524456 49 H 3.139910 2.603294 2.180216 2.524922 3.078093 46 47 48 49 46 C 0.000000 47 H 1.093838 0.000000 48 H 1.094886 1.767218 0.000000 49 H 1.094851 1.767201 1.766990 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8049573 0.1663297 0.1578446 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1496.0723404297 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02049 SCF Done: E(RB3LYP) = -795.582302595 A.U. after 13 cycles Convg = 0.5959D-08 -V/T = 2.0049 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.016811128 0.004998626 0.001336780 2 6 -0.011105613 -0.002258932 -0.000471589 3 6 0.003238721 0.000661846 -0.004209110 4 1 -0.000523536 -0.001155781 0.008214273 5 1 0.000214599 -0.000169292 0.000564641 6 6 -0.000004000 0.000009682 -0.000793277 7 1 -0.000066632 0.000086309 -0.000080093 8 6 0.000241372 -0.001805284 0.001159431 9 1 -0.000110591 -0.000139631 -0.000411813 10 1 0.000271221 0.000653588 -0.000311843 11 1 -0.000170705 -0.000075484 -0.000006191 12 6 0.001194224 0.003284165 0.002319437 13 1 -0.000177727 -0.000310008 -0.000219430 14 1 0.001137291 0.000651530 0.000366432 15 1 -0.000283581 -0.001390916 -0.002504643 16 6 -0.009351067 -0.004600297 -0.001127324 17 6 0.002741408 0.000898057 -0.004129061 18 1 -0.000932296 0.000918275 0.008827004 19 1 0.000159205 0.000391552 0.000559472 20 6 -0.001446674 0.002217653 -0.000082040 21 1 0.000153042 -0.000361420 -0.000418647 22 1 -0.000408263 -0.000054051 0.000111544 23 1 0.000616165 -0.000216996 0.000132753 24 6 0.003246457 0.000370874 0.000574699 25 1 -0.000617178 -0.001017612 0.000144357 26 1 0.000847675 0.000099113 0.000130155 27 1 -0.000774663 0.000544486 -0.000563601 28 8 -0.006886316 -0.003656096 0.000544178 29 1 0.035791363 0.007199846 -0.005324121 30 6 -0.030837858 -0.000842133 0.042556279 31 1 -0.001400241 -0.005245383 -0.006552346 32 8 -0.008283998 0.000701480 -0.034262297 33 1 0.000296962 -0.000024186 -0.000126412 34 6 0.000401412 0.001485444 -0.009047430 35 1 0.000887989 0.000496213 0.000952437 36 1 0.003815330 -0.001861037 -0.001153522 37 6 0.002291530 -0.000652609 0.002419466 38 1 -0.000233922 0.000687251 0.001047050 39 1 -0.000740594 -0.000471755 0.000140429 40 6 -0.000603256 0.000030437 -0.000015970 41 1 0.000060219 -0.000013196 -0.000170082 42 1 0.000164618 -0.000074015 0.000038246 43 6 0.000329326 0.000036685 -0.000225963 44 1 0.000070818 -0.000012091 0.000047219 45 1 -0.000032782 -0.000006553 0.000004648 46 6 0.000025926 -0.000020133 0.000018268 47 1 -0.000004090 -0.000006218 -0.000003998 48 1 -0.000014012 0.000012524 -0.000002603 49 1 0.000001594 0.000005478 0.000004210 ------------------------------------------------------------------- Cartesian Forces: Max 0.042556279 RMS 0.006613002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015302548 RMS 0.001758095 Search for a local minimum. Step number 3 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00238 0.00329 Eigenvalues --- 0.00347 0.00440 0.00605 0.00653 0.00800 Eigenvalues --- 0.00838 0.01148 0.01199 0.01835 0.01909 Eigenvalues --- 0.02071 0.02197 0.02354 0.02559 0.02708 Eigenvalues --- 0.02844 0.02970 0.03101 0.03200 0.03320 Eigenvalues --- 0.03366 0.03387 0.03426 0.03440 0.03689 Eigenvalues --- 0.03975 0.04110 0.04231 0.04421 0.04518 Eigenvalues --- 0.04614 0.04780 0.04792 0.04815 0.05034 Eigenvalues --- 0.05059 0.05099 0.05128 0.05276 0.05341 Eigenvalues --- 0.05446 0.05491 0.05562 0.05830 0.05853 Eigenvalues --- 0.05938 0.05995 0.06108 0.06198 0.06442 Eigenvalues --- 0.06871 0.07180 0.07269 0.07457 0.07901 Eigenvalues --- 0.07997 0.08333 0.08438 0.08533 0.08555 Eigenvalues --- 0.08768 0.09050 0.09657 0.10182 0.10916 Eigenvalues --- 0.10992 0.11148 0.11474 0.11770 0.12283 Eigenvalues --- 0.12352 0.12362 0.13218 0.14766 0.15563 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.18641 Eigenvalues --- 0.19022 0.21801 0.21906 0.21913 0.21918 Eigenvalues --- 0.22590 0.23688 0.24680 0.24849 0.25514 Eigenvalues --- 0.25976 0.26368 0.26736 0.27852 0.27901 Eigenvalues --- 0.28090 0.28296 0.28523 0.29144 0.29268 Eigenvalues --- 0.29278 0.29927 0.31402 0.32011 0.33358 Eigenvalues --- 0.33915 0.33924 0.34029 0.34030 0.34053 Eigenvalues --- 0.34076 0.34140 0.34249 0.34260 0.34260 Eigenvalues --- 0.34297 0.34368 0.34378 0.34525 0.34603 Eigenvalues --- 0.34609 0.34630 0.34734 0.34784 0.34900 Eigenvalues --- 0.34910 0.35339 0.35403 0.35426 0.35581 Eigenvalues --- 0.850541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19828966D-02 EMin= 2.29999879D-03 Quartic linear search produced a step of -0.05167. Iteration 1 RMS(Cart)= 0.03288331 RMS(Int)= 0.00089484 Iteration 2 RMS(Cart)= 0.00094225 RMS(Int)= 0.00045390 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00045390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97563 -0.00390 0.00044 -0.01508 -0.01466 2.96097 R2 2.97165 -0.00315 0.00032 -0.01381 -0.01359 2.95806 R3 2.30431 0.00414 -0.00354 0.00473 0.00157 2.30588 R4 5.04925 -0.01114 0.00083 -0.14930 -0.14860 4.90065 R5 5.23617 0.00647 -0.00297 0.08081 0.07602 5.31219 R6 4.26243 -0.00001 -0.00111 -0.01839 -0.01904 4.24339 R7 2.87926 0.00175 0.00017 0.00847 0.00854 2.88780 R8 2.91845 -0.00014 0.00021 -0.00049 -0.00027 2.91817 R9 2.90112 -0.00147 -0.00069 -0.00544 -0.00609 2.89503 R10 2.04142 0.00359 0.00083 0.01450 0.01556 2.05698 R11 2.06790 0.00012 0.00014 0.00032 0.00046 2.06836 R12 2.88626 0.00015 0.00026 0.00405 0.00405 2.89032 R13 5.03506 -0.00016 -0.00018 -0.00981 -0.00968 5.02538 R14 2.06679 0.00007 0.00005 0.00018 0.00023 2.06702 R15 2.88644 0.00020 0.00025 0.00406 0.00400 2.89044 R16 2.06575 0.00019 0.00005 0.00050 0.00055 2.06630 R17 2.06402 0.00009 -0.00010 0.00026 0.00015 2.06417 R18 2.05236 0.00076 0.00036 0.00201 0.00237 2.05473 R19 2.06090 0.00017 0.00008 0.00045 0.00053 2.06143 R20 2.06405 0.00012 0.00002 0.00033 0.00035 2.06440 R21 2.06430 -0.00134 -0.00045 -0.00348 -0.00392 2.06038 R22 2.06320 -0.00176 -0.00006 -0.00685 -0.00708 2.05612 R23 5.02026 0.00001 0.00083 0.00171 0.00173 5.02199 R24 4.44397 0.00046 -0.00056 -0.01386 -0.01359 4.43038 R25 2.87890 0.00166 0.00052 0.00856 0.00887 2.88778 R26 2.91731 0.00052 0.00022 0.00170 0.00191 2.91922 R27 2.89396 -0.00120 -0.00072 -0.00584 -0.00641 2.88756 R28 2.04040 0.00435 0.00088 0.01595 0.01656 2.05696 R29 2.06762 0.00024 0.00017 0.00064 0.00080 2.06842 R30 5.08032 -0.00024 0.00000 -0.01037 -0.01011 5.07021 R31 2.06540 -0.00029 -0.00018 -0.00077 -0.00095 2.06445 R32 2.05520 -0.00035 -0.00018 -0.00091 -0.00109 2.05411 R33 2.06306 -0.00050 -0.00016 -0.00133 -0.00149 2.06157 R34 2.06801 -0.00113 -0.00062 -0.00292 -0.00355 2.06447 R35 2.06274 -0.00083 -0.00016 -0.00220 -0.00236 2.06038 R36 2.05579 -0.00069 0.00011 -0.00452 -0.00430 2.05149 R37 4.52629 -0.00035 -0.00009 -0.01329 -0.01340 4.51290 R38 3.93925 -0.00655 0.00843 -0.13034 -0.11910 3.82016 R39 5.08096 0.00389 -0.00615 0.06840 0.05932 5.14028 R40 5.25761 -0.00098 -0.00295 -0.04232 -0.04536 5.21225 R41 2.18737 -0.01530 -0.02305 -0.01841 -0.03787 2.14950 R42 2.09974 0.00111 0.00489 0.00354 0.00842 2.10816 R43 2.55803 0.00053 0.00434 -0.00567 0.00047 2.55850 R44 2.99962 -0.00739 -0.00263 -0.02434 -0.02697 2.97265 R45 2.07045 0.00014 0.00015 0.00038 0.00053 2.07098 R46 2.07166 -0.00034 -0.00009 -0.00089 -0.00098 2.07068 R47 2.90570 -0.00138 0.00015 -0.00443 -0.00428 2.90142 R48 2.07725 -0.00095 -0.00048 -0.00251 -0.00299 2.07425 R49 2.07542 0.00051 0.00031 0.00141 0.00171 2.07713 R50 2.89620 -0.00018 -0.00052 -0.00054 -0.00106 2.89514 R51 2.07507 -0.00015 -0.00014 -0.00039 -0.00054 2.07453 R52 2.07510 -0.00008 -0.00002 -0.00022 -0.00023 2.07487 R53 2.89907 -0.00034 -0.00007 -0.00108 -0.00115 2.89791 R54 2.07313 -0.00006 -0.00001 -0.00017 -0.00019 2.07295 R55 2.07284 0.00001 0.00000 0.00002 0.00002 2.07286 R56 2.89452 0.00000 0.00000 0.00000 0.00000 2.89452 R57 2.06705 0.00001 0.00000 0.00002 0.00001 2.06707 R58 2.06903 -0.00001 0.00000 -0.00002 -0.00002 2.06902 R59 2.06897 0.00000 0.00000 0.00001 0.00001 2.06898 A1 2.07611 0.00225 -0.00040 0.02085 0.02052 2.09664 A2 2.02655 -0.00175 -0.00003 -0.00755 -0.00762 2.01894 A3 2.01022 -0.00226 -0.00002 -0.01240 -0.01251 1.99771 A4 1.90133 -0.00061 0.00070 -0.01125 -0.01055 1.89078 A5 1.71919 0.00076 -0.00001 0.00162 0.00164 1.72083 A6 2.02297 -0.00026 0.00025 -0.00817 -0.00799 2.01498 A7 2.13621 -0.00049 -0.00080 -0.00879 -0.00980 2.12641 A8 2.00084 0.00010 0.00069 -0.00317 -0.00212 1.99872 A9 1.73857 0.00074 0.00019 0.00542 0.00564 1.74421 A10 0.93300 -0.00391 -0.00305 -0.01777 -0.02216 0.91084 A11 1.91951 -0.00074 0.00022 -0.00804 -0.00791 1.91160 A12 1.86590 0.00042 0.00006 0.00590 0.00608 1.87198 A13 1.88139 0.00069 -0.00017 0.00830 0.00810 1.88948 A14 1.95870 0.00021 0.00023 0.00329 0.00358 1.96227 A15 1.94136 -0.00008 -0.00008 -0.00461 -0.00458 1.93678 A16 1.89384 -0.00046 -0.00028 -0.00415 -0.00460 1.88924 A17 1.89109 -0.00094 -0.00006 -0.00647 -0.00670 1.88439 A18 1.86585 0.00046 -0.00010 0.00393 0.00386 1.86971 A19 2.00108 0.00023 -0.00008 -0.00083 -0.00084 2.00024 A20 1.87940 0.00008 -0.00014 -0.00134 -0.00144 1.87797 A21 1.89406 0.00025 0.00040 0.00019 0.00068 1.89474 A22 1.92854 -0.00010 -0.00004 0.00428 0.00415 1.93268 A23 1.93261 -0.00009 -0.00047 -0.00156 -0.00188 1.93073 A24 1.94207 0.00055 -0.00003 0.00199 0.00205 1.94413 A25 1.91770 -0.00097 -0.00006 0.00027 0.00003 1.91773 A26 1.90367 0.00005 0.00008 -0.00181 -0.00172 1.90195 A27 1.94343 0.00042 -0.00007 0.00056 0.00054 1.94397 A28 1.85282 -0.00020 -0.00003 -0.00083 -0.00089 1.85193 A29 1.90241 0.00018 0.00013 -0.00032 -0.00014 1.90227 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1.22618 0.00168 -0.00094 0.00340 0.00274 1.22893 D171 0.95255 -0.00621 0.00275 -0.11304 -0.11102 0.84153 D172 3.13536 0.00032 -0.00132 0.02086 0.01959 -3.12824 D173 -2.90972 -0.00269 0.00061 -0.04154 -0.04174 -2.95146 D174 2.98014 -0.00383 0.00289 -0.05346 -0.05086 2.92927 D175 -1.12024 0.00270 -0.00119 0.08044 0.07974 -1.04050 D176 -0.88213 -0.00031 0.00074 0.01804 0.01842 -0.86371 D177 -0.18996 -0.00055 -0.00038 -0.00418 -0.00506 -0.19502 D178 -2.24752 0.00092 -0.00064 0.01760 0.01645 -2.23107 D179 1.88941 0.00095 -0.00072 0.03582 0.03467 1.92407 D180 2.22173 -0.00155 0.00040 -0.04906 -0.04893 2.17279 D181 0.16417 -0.00007 0.00014 -0.02729 -0.02743 0.13674 D182 -1.98209 -0.00005 0.00005 -0.00907 -0.00921 -1.99130 D183 -0.72338 -0.00162 0.00048 -0.00023 -0.00058 -0.72396 D184 -2.78094 -0.00015 0.00021 0.02154 0.02093 -2.76001 D185 1.35599 -0.00013 0.00013 0.03976 0.03915 1.39514 D186 -1.47032 0.00295 -0.00140 0.06843 0.06864 -1.40168 D187 2.75531 0.00443 -0.00166 0.09020 0.09015 2.84546 D188 0.60905 0.00445 -0.00174 0.10842 0.10837 0.71742 D189 2.98015 -0.00018 0.00048 0.02554 0.02580 3.00595 D190 0.92259 0.00130 0.00022 0.04731 0.04731 0.96990 D191 -1.22366 0.00132 0.00013 0.06553 0.06553 -1.15814 D192 0.90624 -0.00323 0.00094 -0.04681 -0.04582 0.86042 D193 -1.15132 -0.00175 0.00068 -0.02504 -0.02431 -1.17563 D194 2.98561 -0.00173 0.00060 -0.00682 -0.00609 2.97952 D195 -1.03560 -0.00211 0.00019 -0.03796 -0.03788 -1.07348 D196 0.97779 -0.00157 0.00001 -0.03193 -0.03202 0.94578 D197 3.10372 -0.00159 -0.00004 -0.02878 -0.02892 3.07480 D198 1.04170 -0.00011 0.00002 -0.00218 -0.00206 1.03964 D199 3.05510 0.00043 -0.00015 0.00385 0.00380 3.05890 D200 -1.10217 0.00041 -0.00021 0.00700 0.00690 -1.09526 D201 3.07305 0.00090 0.00016 0.00711 0.00727 3.08032 D202 -1.19674 0.00144 -0.00001 0.01314 0.01313 -1.18361 D203 0.92918 0.00142 -0.00006 0.01629 0.01623 0.94541 D204 -0.99479 -0.00028 0.00010 -0.00728 -0.00717 -1.00196 D205 1.02521 -0.00034 0.00013 -0.00777 -0.00763 1.01758 D206 -3.12493 -0.00035 0.00018 -0.00833 -0.00815 -3.13308 D207 -3.13607 -0.00003 -0.00002 -0.00115 -0.00117 -3.13723 D208 -1.11606 -0.00008 0.00001 -0.00164 -0.00163 -1.11769 D209 1.01698 -0.00010 0.00006 -0.00220 -0.00214 1.01483 D210 1.12956 0.00028 -0.00013 0.00120 0.00106 1.13062 D211 -3.13362 0.00023 -0.00010 0.00070 0.00060 -3.13302 D212 -1.00058 0.00022 -0.00006 0.00014 0.00008 -1.00050 D213 -1.01239 0.00004 0.00002 0.00090 0.00092 -1.01147 D214 1.00606 0.00003 0.00002 0.00076 0.00078 1.00683 D215 3.13833 0.00002 0.00002 0.00088 0.00090 3.13923 D216 3.13809 0.00006 -0.00001 0.00074 0.00072 3.13882 D217 -1.12665 0.00005 -0.00001 0.00059 0.00058 -1.12607 D218 1.00563 0.00005 -0.00001 0.00071 0.00070 1.00633 D219 1.12319 -0.00006 -0.00001 -0.00049 -0.00050 1.12269 D220 -3.14156 -0.00007 -0.00001 -0.00063 -0.00064 3.14099 D221 -1.00928 -0.00008 -0.00001 -0.00051 -0.00051 -1.00979 D222 3.14128 -0.00002 -0.00002 -0.00032 -0.00034 3.14094 D223 -1.04557 -0.00002 -0.00002 -0.00028 -0.00030 -1.04587 D224 1.04476 -0.00002 -0.00001 -0.00027 -0.00028 1.04448 D225 1.01070 0.00001 0.00001 0.00004 0.00005 1.01075 D226 3.10704 0.00001 0.00001 0.00008 0.00009 3.10712 D227 -1.08581 0.00001 0.00002 0.00009 0.00010 -1.08571 D228 -1.01279 0.00001 0.00000 0.00001 0.00001 -1.01277 D229 1.08355 0.00001 0.00000 0.00005 0.00005 1.08360 D230 -3.10930 0.00001 0.00000 0.00007 0.00007 -3.10923 Item Value Threshold Converged? Maximum Force 0.015303 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.162881 0.001800 NO RMS Displacement 0.032659 0.001200 NO Predicted change in Energy=-7.952697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.516195 -0.027827 -0.219922 2 6 0 2.630915 -1.119848 -0.361328 3 6 0 3.930240 -0.606607 0.258024 4 1 0 3.813022 -0.615941 1.340163 5 1 0 4.714746 -1.326307 0.003902 6 6 0 4.328786 0.804713 -0.176341 7 1 0 4.561287 0.842649 -1.244493 8 6 0 2.778551 -1.431519 -1.866557 9 1 0 3.386213 -2.334836 -1.955515 10 1 0 3.278397 -0.645495 -2.427426 11 1 0 1.806688 -1.630792 -2.320155 12 6 0 2.150550 -2.390613 0.346753 13 1 0 2.914901 -3.159731 0.213950 14 1 0 1.218297 -2.757263 -0.083639 15 1 0 2.012537 -2.204081 1.409775 16 6 0 1.863249 1.482445 -0.441084 17 6 0 3.220433 1.793621 0.188557 18 1 0 3.097876 1.796849 1.270127 19 1 0 3.491778 2.809427 -0.115701 20 6 0 1.853925 1.735803 -1.964924 21 1 0 1.879891 2.817524 -2.115507 22 1 0 2.710021 1.313380 -2.484739 23 1 0 0.937150 1.355397 -2.417647 24 6 0 0.750773 2.319128 0.189179 25 1 0 0.973066 3.373930 0.011795 26 1 0 -0.217495 2.092442 -0.257847 27 1 0 0.710011 2.132638 1.257866 28 8 0 0.397521 -0.365661 -0.571156 29 1 0 -0.542200 -0.768625 1.172740 30 6 0 0.051125 -0.557600 2.119979 31 1 0 0.053098 -1.537344 2.653495 32 8 0 1.303164 -0.053128 2.015313 33 1 0 5.246710 1.091016 0.344288 34 6 0 -0.971507 0.338870 2.910603 35 1 0 -0.918562 1.362210 2.522018 36 1 0 -0.681590 0.381833 3.966435 37 6 0 -2.413614 -0.175884 2.797904 38 1 0 -2.722899 -0.158435 1.744875 39 1 0 -2.448471 -1.229695 3.108457 40 6 0 -3.420755 0.621765 3.632515 41 1 0 -3.109350 0.608310 4.685130 42 1 0 -3.396818 1.674236 3.320621 43 6 0 -4.859240 0.100458 3.529320 44 1 0 -5.173540 0.115711 2.478465 45 1 0 -4.883723 -0.951189 3.840208 46 6 0 -5.855763 0.903906 4.370484 47 1 0 -6.870872 0.507831 4.274704 48 1 0 -5.587282 0.877930 5.431614 49 1 0 -5.877590 1.953669 4.060269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.566878 0.000000 3 C 2.528050 1.528156 0.000000 4 H 2.838161 2.132222 1.088509 0.000000 5 H 3.459317 2.125645 1.094529 1.761624 0.000000 6 C 2.933546 2.573115 1.529489 2.141041 2.173177 7 H 3.328673 2.890971 2.180853 3.060692 2.507272 8 C 2.505056 1.544232 2.553569 3.466750 2.694167 9 H 3.439701 2.141986 2.860506 3.741425 2.573217 10 H 2.891357 2.216530 2.763703 3.805447 2.904816 11 H 2.657982 2.185731 3.493628 4.295723 3.735071 12 C 2.511232 1.531983 2.521477 2.626812 2.797390 13 H 3.457376 2.138390 2.747962 2.923328 2.577791 14 H 2.749025 2.180305 3.478030 3.653091 3.778949 15 H 2.763756 2.166738 2.748825 2.401829 3.169999 16 C 1.565337 2.714333 3.020819 3.373082 4.027175 17 C 2.527638 3.022947 2.503947 2.735571 3.464249 18 H 2.837499 3.374436 2.737478 2.517517 3.737873 19 H 3.458872 4.029965 3.464276 3.735757 4.314423 20 C 2.503894 3.366003 3.839202 4.504704 4.630020 21 H 3.438247 4.375395 4.643518 5.240929 5.449737 22 H 2.890234 3.230438 3.563431 4.423660 4.144901 23 H 2.660564 3.636499 4.468475 5.126202 5.227396 24 C 2.502285 3.957846 4.321305 4.395084 5.388562 25 H 3.452627 4.804345 4.964896 5.074346 6.007700 26 H 2.739098 4.294526 4.975410 5.112146 6.006942 27 H 2.738867 4.109784 4.344309 4.146099 5.438256 28 O 1.220217 2.366617 3.636716 3.921917 4.460040 29 H 2.593314 3.541945 4.567896 4.361112 5.414117 30 C 2.811090 3.623303 4.303117 3.842315 5.178615 31 H 3.560311 3.988558 4.651535 4.087891 5.366175 32 O 2.245505 2.923907 3.208728 2.659318 4.160006 33 H 3.935338 3.496884 2.149991 2.441502 2.498460 34 C 4.015384 5.080436 5.653072 5.125394 6.599636 35 H 3.921540 5.203180 5.701999 5.262865 6.730764 36 H 4.745910 5.653076 5.999859 5.300414 6.909403 37 C 4.957075 6.026532 6.846970 6.410122 7.742314 38 H 4.674120 5.832986 6.831972 6.564401 7.727449 39 H 5.314241 6.152368 7.014354 6.535277 7.807641 40 C 6.295769 7.456990 8.181272 7.688584 9.118562 41 H 6.771991 7.836064 8.404232 7.785039 9.320574 42 H 6.290481 7.595869 8.262417 7.819777 9.262902 43 C 7.397259 8.528113 9.405120 8.972946 10.301720 44 H 7.214876 8.396460 9.398453 9.087868 10.294710 45 H 7.635194 8.611105 9.520332 9.055163 10.343527 46 C 8.734169 9.925186 10.721932 10.245886 11.652319 47 H 9.530555 10.697013 11.577552 11.136426 12.483203 48 H 9.122479 10.251246 10.934034 10.360373 11.851181 49 H 8.770087 10.069344 10.826155 10.387966 11.807199 6 7 8 9 10 6 C 0.000000 7 H 1.093821 0.000000 8 C 3.203247 2.955833 0.000000 9 H 3.729702 3.461613 1.092313 0.000000 10 H 2.876422 2.293405 1.087314 1.757327 0.000000 11 H 4.109575 3.855227 1.090862 1.767354 1.774329 12 C 3.902365 4.335632 2.492587 2.613506 3.466056 13 H 4.227081 4.566912 2.708102 2.368368 3.664748 14 H 4.729843 5.048023 2.714919 2.895207 3.767879 15 H 4.115047 4.777429 3.452243 3.637205 4.330785 16 C 2.570658 2.886904 3.370599 4.380018 3.236715 17 C 1.529554 2.180796 3.849712 4.654964 3.577151 18 H 2.142835 3.061925 4.512550 5.249640 4.435034 19 H 2.173278 2.507237 4.643254 5.464385 4.162462 20 C 3.192318 2.940502 3.300990 4.349494 2.813113 21 H 3.716027 3.442191 4.350164 5.370420 3.747747 22 H 2.864934 2.277495 2.814483 3.747905 2.040472 23 H 4.102426 3.843640 3.385463 4.453010 3.079789 24 C 3.902465 4.330753 4.733422 5.762347 4.693026 25 H 4.230500 4.567382 5.466290 6.502584 5.236423 26 H 4.725840 5.037084 4.897197 5.955634 4.942128 27 H 4.112890 4.770555 5.171469 6.119330 5.281666 28 O 4.120741 4.387522 2.912632 3.837496 3.438530 29 H 5.293573 5.872376 4.550181 5.260363 5.251030 30 C 5.042556 5.798442 4.908672 5.557970 5.576908 31 H 5.636906 6.417355 5.279220 5.743572 6.083888 32 O 3.833227 4.695116 4.375573 5.031179 4.897996 33 H 1.093439 1.748061 4.164472 4.526258 3.817345 34 C 6.151369 6.937609 6.326015 7.058153 6.893852 35 H 5.926770 6.669730 6.382253 7.228246 6.792815 36 H 6.515005 7.406341 7.020301 7.680938 7.590675 37 C 7.434223 8.125739 7.091713 7.803464 7.741033 38 H 7.371905 7.937119 6.702920 7.466649 7.325358 39 H 7.801277 8.507613 7.218951 7.804401 7.986507 40 C 8.636911 9.356655 8.537398 9.289907 9.121812 41 H 8.888101 9.698145 9.041730 9.744363 9.641773 42 H 8.524657 9.212125 8.642206 9.482604 9.109319 43 C 9.932156 10.587090 9.476196 10.198116 10.112388 44 H 9.890244 10.447761 9.192872 9.946593 9.802164 45 H 10.202263 10.875672 9.565998 10.192974 10.295478 46 C 11.153855 11.834130 10.904415 11.658551 11.491087 47 H 12.055384 12.699130 11.601187 12.333052 12.217052 48 H 11.392231 12.147638 11.339489 12.058820 11.945107 49 H 11.110315 11.762017 11.023410 11.849008 11.518591 11 12 13 14 15 11 H 0.000000 12 C 2.794275 0.000000 13 H 3.160297 1.092433 0.000000 14 H 2.572381 1.090306 1.768899 0.000000 15 H 3.779340 1.088052 1.776942 1.779639 0.000000 16 C 3.636805 3.962803 4.804669 4.303354 4.127764 17 C 4.474251 4.321746 4.962831 4.979276 4.351092 18 H 5.128939 4.391455 5.071161 5.109348 4.147879 19 H 5.235904 5.390099 6.006022 6.013134 5.445226 20 C 3.385614 4.739108 5.462546 4.912321 5.190032 21 H 4.453622 5.767207 6.498091 5.970297 6.136914 22 H 3.084031 4.695734 5.228156 4.955871 5.293982 23 H 3.111740 4.811116 5.587770 4.737152 5.336243 24 C 4.797247 4.915879 5.890837 5.105170 4.851940 25 H 5.583920 5.893100 6.819114 6.136838 5.843719 26 H 4.713057 5.105973 6.133499 5.060779 5.119971 27 H 5.307386 4.833744 5.827561 5.095991 4.530648 28 O 2.577849 2.831271 3.841929 2.575093 3.148356 29 H 4.296618 3.250231 4.311404 2.938115 2.939965 30 C 4.893724 3.303309 4.313379 3.325168 2.657522 31 H 5.274562 3.232403 4.095537 3.215244 2.414700 32 O 4.640996 2.994326 3.936189 3.424201 2.344458 33 H 5.132373 4.659180 4.850070 5.587530 4.738439 34 C 6.241696 4.875515 5.883562 4.831849 4.198047 35 H 6.311235 5.313653 6.361648 5.322187 4.748353 36 H 7.054318 5.367454 6.289559 5.465034 4.525680 37 C 6.791335 5.634249 6.631231 5.306372 5.062736 38 H 6.261746 5.539663 6.567822 5.062647 5.169266 39 H 6.909203 5.488691 6.392883 5.095893 4.871913 40 C 8.236168 7.135130 8.131840 6.837282 6.515108 41 H 8.846187 7.448597 8.395307 7.266139 6.698598 42 H 8.355720 7.492675 8.535598 7.247514 6.924868 43 C 9.035939 8.091435 9.058574 7.626041 7.551469 44 H 8.648734 8.029206 9.015509 7.461496 7.626482 45 H 9.119952 7.984808 8.879523 7.476170 7.418567 46 C 10.483439 9.547005 10.522093 9.126099 8.963008 47 H 11.107021 10.257477 11.211694 9.751443 9.719940 48 H 11.002473 9.819023 10.761683 9.484121 9.134069 49 H 10.611612 9.854645 10.874232 9.471878 9.304091 16 17 18 19 20 16 C 0.000000 17 C 1.528145 0.000000 18 H 2.133401 1.088496 0.000000 19 H 2.125762 1.094560 1.760963 0.000000 20 C 1.544786 2.551111 3.466510 2.693484 0.000000 21 H 2.141589 2.855546 3.740025 2.568554 1.092461 22 H 2.218588 2.763633 3.805679 2.908891 1.086991 23 H 2.186459 3.492524 4.296894 3.733535 1.090937 24 C 1.528029 2.524951 2.636307 2.801152 2.489452 25 H 2.138981 2.753049 2.930086 2.584344 2.714184 26 H 2.176044 3.479644 3.662481 3.780606 2.707783 27 H 2.153866 2.749649 2.411390 3.175367 3.442730 28 O 2.362366 3.634350 3.919016 4.456799 2.912019 29 H 3.668505 4.657374 4.454357 5.543962 4.675308 30 C 3.742275 4.393535 3.943142 5.307846 5.019583 31 H 4.687451 5.215674 4.722417 6.195755 5.940224 32 O 2.950519 3.228535 2.683040 4.186343 4.398396 33 H 3.495402 2.150280 2.443945 2.498862 4.154419 34 C 4.536233 5.205592 4.623499 5.931533 5.805622 35 H 4.066067 4.770999 4.229410 5.338829 5.287618 36 H 5.207090 5.611710 4.853526 6.322504 6.591137 37 C 5.615395 6.513842 6.049984 7.230134 6.674651 38 H 5.338881 6.446382 6.158728 7.133874 6.188543 39 H 6.208532 7.057104 6.580378 7.873770 7.283129 40 C 6.727234 7.572283 7.032371 8.161991 7.771399 41 H 7.195063 7.854316 7.183629 8.453862 8.374279 42 H 6.469584 7.322028 6.811799 7.781370 7.450576 43 C 7.928799 8.905538 8.443778 9.506008 8.827664 44 H 7.740034 8.861029 8.526583 9.437878 8.470753 45 H 8.353063 9.303003 8.823998 9.997023 9.290607 46 C 9.114221 10.032818 9.517205 10.541982 10.013427 47 H 9.973635 10.962860 10.491186 11.487277 10.796432 48 H 9.506021 10.290966 9.674417 10.813543 10.526931 49 H 8.966874 9.888872 9.400451 10.293499 9.804425 21 22 23 24 25 21 H 0.000000 22 H 1.757241 0.000000 23 H 1.765748 1.774637 0.000000 24 C 2.614361 3.464104 2.785508 0.000000 25 H 2.378516 3.673631 3.158791 1.092468 0.000000 26 H 2.894077 3.759832 2.557573 1.090304 1.769847 27 H 3.635565 4.321842 3.763654 1.085602 1.778397 28 O 3.836028 3.439278 2.581234 2.812648 3.828267 29 H 5.435031 5.318725 4.426153 3.489039 4.561205 30 C 5.716222 5.636818 5.003464 3.534553 4.555364 31 H 6.711589 6.448823 5.904742 4.629469 5.652038 32 O 5.063292 4.908875 4.665730 3.044257 3.983437 33 H 4.512969 3.806263 5.125475 4.663236 4.856571 34 C 6.287764 6.604016 5.750352 3.780717 4.625585 35 H 5.608557 6.183576 5.276742 3.023989 3.731821 36 H 7.034472 7.347684 6.657677 4.480228 5.227783 37 C 7.178878 7.508386 6.385485 4.800404 5.642091 38 H 6.704070 7.040773 5.745802 4.541465 5.398270 39 H 7.899651 8.022537 6.977317 5.599240 6.518404 40 C 8.121451 8.688241 7.492264 5.669149 6.323740 41 H 8.719049 9.261168 8.208639 6.167741 6.793735 42 H 7.661740 8.433618 7.198101 5.236824 5.738743 43 C 9.201218 9.743397 8.398776 6.895744 7.556745 44 H 8.840547 9.392461 7.927753 6.722601 7.381139 45 H 9.768327 10.138943 8.852324 7.468101 8.225896 46 C 10.274743 10.978816 9.613856 7.945595 8.469479 47 H 11.079050 11.752978 10.318486 8.835258 9.376261 48 H 10.792578 11.476214 10.217979 8.350516 8.868067 49 H 9.953139 10.816384 9.421360 7.684667 8.083240 26 27 28 29 30 26 H 0.000000 27 H 1.777433 0.000000 28 O 2.553170 3.111988 0.000000 29 H 3.215232 3.161109 2.021541 0.000000 30 C 3.570565 2.900819 2.720117 1.137465 0.000000 31 H 4.660952 3.980965 3.448165 1.771424 1.115591 32 O 3.476079 2.388122 2.758203 2.151100 1.353902 33 H 5.587751 4.743547 5.145346 6.136455 5.732811 34 C 3.699002 2.962540 3.806999 2.104998 1.573061 35 H 2.958442 2.200884 3.779595 2.550031 2.188058 36 H 4.581061 3.512580 4.723660 3.024519 2.197454 37 C 4.393842 4.178281 4.391931 2.548468 2.584614 38 H 3.918467 4.155847 3.891524 2.335620 2.827586 39 H 5.229325 4.970510 4.731360 2.755622 2.770700 40 C 5.249636 4.998492 5.764121 4.033579 3.966436 41 H 5.915952 5.353245 6.393380 4.563233 4.234140 42 H 4.805041 4.618565 5.805525 4.327795 4.279129 43 C 6.313194 6.348686 6.683166 4.994558 5.150822 44 H 5.996436 6.338299 6.369350 4.892472 5.280055 45 H 6.916026 6.889727 6.906121 5.098778 5.240880 46 C 7.390813 7.369366 8.070636 6.423152 6.487842 47 H 8.205024 8.319321 8.779230 7.162654 7.327484 48 H 7.917045 7.658353 8.567241 6.804557 6.694722 49 H 7.120538 7.161144 8.136733 6.649444 6.724646 31 32 33 34 35 31 H 0.000000 32 O 2.042753 0.000000 33 H 6.262134 4.433164 0.000000 34 C 2.153161 2.475749 6.768893 0.000000 35 H 3.060854 2.682536 6.544206 1.095913 0.000000 36 H 2.438610 2.816970 6.983383 1.095756 1.761714 37 C 2.821187 3.800258 8.142840 1.535366 2.162645 38 H 3.230037 4.036509 8.187639 2.161852 2.484340 39 H 2.561149 4.080936 8.499537 2.163554 3.066350 40 C 4.205697 5.038475 9.282111 2.569047 2.835918 41 H 4.328100 5.199587 9.428661 2.791401 3.169696 42 H 4.760381 5.174693 9.160201 2.798830 2.622381 43 C 5.251717 6.347522 10.642174 3.943871 4.258594 44 H 5.484612 6.495438 10.681177 4.230086 4.434016 45 H 5.111171 6.512628 10.909525 4.223014 4.776185 46 C 6.619848 7.596906 11.811442 5.128983 5.291769 47 H 7.399488 8.499082 12.752414 6.057378 6.263535 48 H 6.735383 7.747014 11.970868 5.286914 5.522429 49 H 7.024191 7.731256 11.760219 5.291405 5.225706 36 37 38 39 40 36 H 0.000000 37 C 2.162504 0.000000 38 H 3.064989 1.097647 0.000000 39 H 2.540672 1.099170 1.755637 0.000000 40 C 2.769854 1.532042 2.158448 2.155893 0.000000 41 H 2.542013 2.158850 3.063061 2.510164 1.097794 42 H 3.075686 2.159368 2.509148 3.062220 1.097974 43 C 4.209870 2.567571 2.795572 2.785362 1.533509 44 H 4.739461 2.793610 2.572732 3.103709 2.158745 45 H 4.410306 2.790865 3.112561 2.558022 2.158146 46 C 5.216117 3.935396 4.223414 4.213621 2.559974 47 H 6.198235 4.745056 4.904042 4.892521 3.511225 48 H 5.143800 4.256656 4.782341 4.437485 2.827758 49 H 5.429355 4.257663 4.446809 4.774789 2.827187 41 42 43 44 45 41 H 0.000000 42 H 1.755198 0.000000 43 C 2.157760 2.158474 0.000000 44 H 3.061520 2.508978 1.096957 0.000000 45 H 2.508850 3.061652 1.096910 1.754028 0.000000 46 C 2.780137 2.782450 1.531712 2.160189 2.160424 47 H 3.785181 3.786796 2.183624 2.502233 2.503255 48 H 2.601938 3.144603 2.180190 3.077865 2.524528 49 H 3.140637 2.603727 2.180215 2.525052 3.078051 46 47 48 49 46 C 0.000000 47 H 1.093845 0.000000 48 H 1.094876 1.767206 0.000000 49 H 1.094857 1.767212 1.766941 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8070410 0.1649677 0.1563737 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1494.7295376241 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02051 SCF Done: E(RB3LYP) = -795.592124963 A.U. after 13 cycles Convg = 0.4190D-08 -V/T = 2.0048 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.010192737 0.002919887 0.003416469 2 6 -0.005409937 -0.000440044 0.000883671 3 6 0.001818337 0.000689755 -0.000386289 4 1 0.000132448 -0.000754504 0.002768991 5 1 0.000014822 0.000198707 0.000342993 6 6 -0.000485059 -0.000166774 0.000330391 7 1 -0.000354002 -0.000083847 -0.000182273 8 6 0.000425414 -0.000206979 0.000424093 9 1 -0.000040780 0.000123506 -0.000175586 10 1 -0.000052036 0.000618074 -0.000106003 11 1 -0.000070051 0.000041893 0.000078389 12 6 0.000736834 0.001290055 0.000735654 13 1 -0.000164476 -0.000151558 -0.000191145 14 1 -0.000157938 -0.000211224 -0.000091571 15 1 0.000008576 -0.000143004 -0.000527990 16 6 -0.003983362 -0.002799125 -0.000142141 17 6 0.001518205 0.000484673 -0.000471852 18 1 -0.000341044 0.000685741 0.002966618 19 1 0.000139549 -0.000107046 0.000414345 20 6 -0.000127052 0.000649986 0.000296666 21 1 0.000152961 -0.000182849 -0.000044208 22 1 0.000422525 -0.000636912 -0.000223495 23 1 0.000029989 -0.000264072 0.000132493 24 6 0.001303788 -0.000072860 0.000545979 25 1 -0.000088128 -0.000010103 -0.000031941 26 1 -0.000155914 0.000143998 -0.000067741 27 1 -0.000424316 0.000235843 0.000906699 28 8 -0.009758032 -0.004716582 -0.001047293 29 1 0.020722802 0.003747971 -0.004682731 30 6 -0.020195770 0.000982228 0.025571080 31 1 0.001335446 -0.001371421 -0.006437308 32 8 -0.003677189 -0.000072218 -0.022035853 33 1 0.000159455 0.000013723 -0.000178510 34 6 0.002813360 0.000144077 -0.004235624 35 1 0.000081638 -0.000293120 0.000406448 36 1 0.001709837 0.000014813 0.000086858 37 6 0.001978349 -0.001023725 0.000872340 38 1 -0.000089670 0.000069277 -0.000095368 39 1 -0.000002284 0.000275860 -0.000104671 40 6 -0.000329885 0.000334239 0.000281712 41 1 0.000023507 -0.000003989 0.000050548 42 1 0.000055896 0.000023633 0.000055038 43 6 0.000174249 0.000052810 -0.000128624 44 1 0.000005515 -0.000008812 0.000010059 45 1 -0.000024324 -0.000007725 0.000011594 46 6 -0.000017904 -0.000011156 0.000002799 47 1 -0.000001160 -0.000001521 0.000000413 48 1 -0.000007425 0.000001604 -0.000003681 49 1 0.000001499 -0.000001183 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.025571080 RMS 0.004072471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006813383 RMS 0.001028959 Search for a local minimum. Step number 4 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.82D-03 DEPred=-7.95D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 4.49D-01 DXNew= 8.4853D-01 1.3480D+00 Trust test= 1.24D+00 RLast= 4.49D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00232 0.00239 0.00329 Eigenvalues --- 0.00347 0.00440 0.00602 0.00665 0.00797 Eigenvalues --- 0.00842 0.01148 0.01185 0.01743 0.01884 Eigenvalues --- 0.01987 0.02157 0.02245 0.02556 0.02653 Eigenvalues --- 0.02770 0.02982 0.03035 0.03155 0.03229 Eigenvalues --- 0.03396 0.03402 0.03433 0.03440 0.03548 Eigenvalues --- 0.03999 0.04010 0.04237 0.04354 0.04495 Eigenvalues --- 0.04646 0.04781 0.04792 0.04815 0.04818 Eigenvalues --- 0.05021 0.05052 0.05120 0.05143 0.05305 Eigenvalues --- 0.05447 0.05490 0.05514 0.05813 0.05821 Eigenvalues --- 0.05910 0.05970 0.06074 0.06178 0.06460 Eigenvalues --- 0.06832 0.07146 0.07329 0.07463 0.07903 Eigenvalues --- 0.07979 0.08144 0.08438 0.08531 0.08543 Eigenvalues --- 0.08828 0.08970 0.09717 0.10242 0.10964 Eigenvalues --- 0.11022 0.11264 0.11595 0.11826 0.12283 Eigenvalues --- 0.12344 0.12353 0.13298 0.14802 0.15502 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.18508 Eigenvalues --- 0.18903 0.21905 0.21913 0.21916 0.22051 Eigenvalues --- 0.22487 0.23652 0.24659 0.24845 0.25529 Eigenvalues --- 0.26119 0.26412 0.26760 0.27444 0.27854 Eigenvalues --- 0.27911 0.28289 0.28525 0.29144 0.29268 Eigenvalues --- 0.29313 0.29933 0.31257 0.31970 0.33042 Eigenvalues --- 0.33367 0.33922 0.33925 0.34029 0.34030 Eigenvalues --- 0.34055 0.34078 0.34142 0.34260 0.34260 Eigenvalues --- 0.34270 0.34298 0.34368 0.34378 0.34525 Eigenvalues --- 0.34603 0.34620 0.34635 0.34739 0.34786 Eigenvalues --- 0.34900 0.34925 0.35357 0.35433 0.35477 Eigenvalues --- 0.852081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.19517460D-03 EMin= 2.29423787D-03 Quartic linear search produced a step of 1.12360. Iteration 1 RMS(Cart)= 0.03356839 RMS(Int)= 0.00419168 Iteration 2 RMS(Cart)= 0.00495387 RMS(Int)= 0.00154829 Iteration 3 RMS(Cart)= 0.00002692 RMS(Int)= 0.00154801 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00154801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96097 -0.00286 -0.01648 -0.00747 -0.02411 2.93686 R2 2.95806 -0.00242 -0.01527 -0.00674 -0.02237 2.93569 R3 2.30588 0.00651 0.00176 0.01078 0.01391 2.31978 R4 4.90065 -0.00672 -0.16696 -0.12976 -0.29714 4.60352 R5 5.31219 0.00201 0.08542 -0.04918 0.03059 5.34278 R6 4.24339 -0.00143 -0.02139 -0.04273 -0.06374 4.17965 R7 2.88780 0.00078 0.00959 0.00190 0.01135 2.89914 R8 2.91817 -0.00031 -0.00031 -0.00178 -0.00209 2.91608 R9 2.89503 -0.00030 -0.00684 -0.00161 -0.00867 2.88636 R10 2.05698 -0.00015 0.01749 -0.01151 0.00708 2.06406 R11 2.06836 -0.00020 0.00051 -0.00150 -0.00098 2.06738 R12 2.89032 -0.00081 0.00455 -0.00732 -0.00348 2.88684 R13 5.02538 0.00018 -0.01088 -0.03299 -0.04296 4.98242 R14 2.06702 0.00010 0.00026 0.00042 0.00068 2.06770 R15 2.89044 -0.00073 0.00450 -0.00686 -0.00321 2.88723 R16 2.06630 0.00006 0.00062 -0.00014 0.00048 2.06678 R17 2.06417 -0.00011 0.00017 -0.00093 -0.00075 2.06342 R18 2.05473 0.00048 0.00266 0.00101 0.00367 2.05840 R19 2.06143 0.00002 0.00060 -0.00029 0.00030 2.06173 R20 2.06440 0.00001 0.00039 -0.00022 0.00016 2.06456 R21 2.06038 0.00024 -0.00441 0.00470 0.00029 2.06067 R22 2.05612 -0.00076 -0.00795 0.00273 -0.00588 2.05024 R23 5.02199 -0.00022 0.00194 -0.00015 0.00010 5.02209 R24 4.43038 -0.00006 -0.01527 0.00254 -0.01070 4.41968 R25 2.88778 0.00050 0.00997 0.00083 0.01006 2.89784 R26 2.91922 -0.00024 0.00215 -0.00340 -0.00125 2.91797 R27 2.88756 0.00035 -0.00720 0.00365 -0.00320 2.88435 R28 2.05696 0.00012 0.01861 -0.01209 0.00571 2.06267 R29 2.06842 -0.00018 0.00090 -0.00169 -0.00079 2.06763 R30 5.07021 -0.00005 -0.01136 -0.03694 -0.04743 5.02278 R31 2.06445 -0.00017 -0.00107 -0.00030 -0.00137 2.06308 R32 2.05411 0.00069 -0.00122 0.00488 0.00366 2.05777 R33 2.06157 0.00001 -0.00167 0.00129 -0.00039 2.06119 R34 2.06447 -0.00002 -0.00398 0.00258 -0.00141 2.06306 R35 2.06038 0.00013 -0.00265 0.00288 0.00023 2.06060 R36 2.05149 -0.00020 -0.00483 0.00330 -0.00127 2.05022 R37 4.51290 -0.00070 -0.01505 -0.00414 -0.01922 4.49368 R38 3.82016 -0.00495 -0.13381 -0.07514 -0.19776 3.62240 R39 5.14028 0.00188 0.06665 0.01027 0.06708 5.20736 R40 5.21225 0.00129 -0.05097 0.01885 -0.03337 5.17888 R41 2.14950 -0.00681 -0.04255 -0.00154 -0.02934 2.12016 R42 2.10816 -0.00187 0.00946 -0.01749 -0.00803 2.10013 R43 2.55850 0.00005 0.00053 -0.00639 -0.00100 2.55751 R44 2.97265 -0.00580 -0.03030 -0.02031 -0.05061 2.92204 R45 2.07098 -0.00041 0.00059 -0.00289 -0.00229 2.06868 R46 2.07068 0.00054 -0.00110 0.00410 0.00300 2.07367 R47 2.90142 -0.00160 -0.00481 -0.00733 -0.01214 2.88928 R48 2.07425 0.00012 -0.00336 0.00306 -0.00030 2.07395 R49 2.07713 -0.00029 0.00192 -0.00313 -0.00121 2.07592 R50 2.89514 0.00042 -0.00119 0.00333 0.00215 2.89729 R51 2.07453 0.00005 -0.00060 0.00067 0.00007 2.07460 R52 2.07487 0.00001 -0.00026 0.00025 -0.00001 2.07486 R53 2.89791 -0.00011 -0.00130 0.00027 -0.00103 2.89688 R54 2.07295 -0.00001 -0.00021 0.00012 -0.00008 2.07286 R55 2.07286 0.00001 0.00002 0.00004 0.00006 2.07292 R56 2.89452 0.00001 0.00000 0.00004 0.00004 2.89456 R57 2.06707 0.00000 0.00002 0.00001 0.00002 2.06709 R58 2.06902 -0.00001 -0.00002 -0.00005 -0.00007 2.06895 R59 2.06898 0.00000 0.00001 -0.00001 0.00000 2.06898 A1 2.09664 0.00083 0.02306 -0.01466 0.00846 2.10510 A2 2.01894 -0.00105 -0.00856 -0.00290 -0.01148 2.00746 A3 1.99771 -0.00100 -0.01405 0.00651 -0.00818 1.98952 A4 1.89078 -0.00013 -0.01185 0.00355 -0.00798 1.88280 A5 1.72083 0.00044 0.00184 -0.00293 -0.00076 1.72008 A6 2.01498 0.00023 -0.00898 0.00639 -0.00255 2.01243 A7 2.12641 -0.00011 -0.01102 0.00566 -0.00605 2.12036 A8 1.99872 0.00000 -0.00238 0.00060 -0.00070 1.99802 A9 1.74421 0.00024 0.00633 -0.00445 0.00220 1.74641 A10 0.91084 -0.00186 -0.02490 0.00813 -0.02107 0.88976 A11 1.91160 -0.00010 -0.00888 0.00959 0.00045 1.91205 A12 1.87198 -0.00033 0.00683 -0.01655 -0.00947 1.86250 A13 1.88948 0.00043 0.00910 0.00146 0.01043 1.89992 A14 1.96227 -0.00003 0.00402 -0.01021 -0.00598 1.95630 A15 1.93678 -0.00004 -0.00514 0.00087 -0.00403 1.93275 A16 1.88924 0.00008 -0.00516 0.01463 0.00906 1.89830 A17 1.88439 -0.00026 -0.00753 0.00205 -0.00606 1.87833 A18 1.86971 0.00037 0.00434 0.00168 0.00612 1.87583 A19 2.00024 -0.00018 -0.00095 -0.00473 -0.00549 1.99475 A20 1.87797 0.00010 -0.00161 0.00070 -0.00083 1.87713 A21 1.89474 0.00012 0.00076 0.00379 0.00497 1.89970 A22 1.93268 -0.00013 0.00466 -0.00313 0.00125 1.93394 A23 1.93073 -0.00022 -0.00211 -0.00642 -0.00829 1.92245 A24 1.94413 0.00002 0.00231 -0.00466 -0.00210 1.94203 A25 1.91773 -0.00014 0.00003 -0.00190 -0.00239 1.91533 A26 1.90195 0.00004 -0.00193 0.00445 0.00255 1.90450 A27 1.94397 0.00001 0.00060 -0.00420 -0.00347 1.94049 A28 1.85193 0.00002 -0.00100 0.00281 0.00174 1.85367 A29 1.90227 0.00006 -0.00016 0.00410 0.00411 1.90638 A30 1.87494 0.00041 0.00412 0.00296 0.00709 1.88203 A31 1.98324 -0.00039 -0.00146 -0.00469 -0.00617 1.97707 A32 1.93586 -0.00017 -0.00142 -0.00180 -0.00325 1.93261 A33 1.87557 0.00009 0.00063 0.00305 0.00370 1.87927 A34 1.88671 -0.00003 -0.00129 0.00294 0.00166 1.88837 A35 1.90406 0.00011 -0.00045 -0.00183 -0.00232 1.90174 A36 1.88433 -0.00011 -0.00112 0.00218 0.00089 1.88521 A37 1.94399 -0.00016 -0.00682 0.00781 0.00058 1.94458 A38 1.92744 0.00062 0.01550 -0.01811 -0.00159 1.92585 A39 1.88968 -0.00005 -0.00277 0.00026 -0.00240 1.88728 A40 1.90521 -0.00004 -0.00015 0.00378 0.00347 1.90868 A41 1.91225 -0.00027 -0.00477 0.00439 -0.00085 1.91140 A42 2.04984 -0.00019 0.00809 -0.00177 0.00461 2.05444 A43 2.03533 -0.00096 -0.01534 -0.00156 -0.01751 2.01782 A44 1.91257 0.00005 -0.00994 0.00823 -0.00206 1.91051 A45 1.87158 -0.00043 0.00825 -0.01636 -0.00782 1.86377 A46 1.88452 0.00045 0.00711 0.00389 0.01089 1.89541 A47 1.95887 0.00003 0.00685 -0.01029 -0.00336 1.95551 A48 1.94459 -0.00028 -0.00358 -0.00437 -0.00771 1.93688 A49 1.88881 0.00020 -0.00812 0.01898 0.01067 1.89948 A50 1.99721 -0.00037 -0.00319 -0.00178 -0.00420 1.99301 A51 1.89711 0.00025 0.00127 0.00142 0.00246 1.89957 A52 1.93271 -0.00012 0.00378 -0.00247 0.00101 1.93372 A53 1.88601 -0.00022 -0.00461 0.00050 -0.00473 1.88127 A54 1.86985 0.00047 0.00429 0.00225 0.00654 1.87639 A55 1.87692 0.00001 -0.00169 0.00023 -0.00110 1.87581 A56 1.92756 -0.00031 -0.00152 -0.00473 -0.00543 1.92213 A57 1.87363 0.00026 0.00558 -0.00006 0.00553 1.87915 A58 1.98585 -0.00029 -0.00156 -0.00318 -0.00477 1.98109 A59 1.93611 -0.00027 -0.00111 -0.00347 -0.00462 1.93149 A60 1.87566 0.00010 -0.00063 0.00395 0.00332 1.87898 A61 1.88393 0.00017 0.00181 0.00345 0.00525 1.88919 A62 1.90486 0.00007 -0.00367 -0.00005 -0.00377 1.90109 A63 1.88974 -0.00012 0.00264 -0.00114 0.00137 1.89111 A64 1.94293 -0.00004 -0.00579 0.00703 0.00101 1.94393 A65 1.91699 0.00060 0.00712 -0.01036 -0.00251 1.91448 A66 1.89112 -0.00005 -0.00210 0.00088 -0.00115 1.88997 A67 1.91064 -0.00009 0.00164 0.00104 0.00271 1.91335 A68 1.91193 -0.00031 -0.00342 0.00261 -0.00131 1.91061 A69 2.04894 -0.00108 -0.00361 -0.00580 -0.00987 2.03907 A70 0.88444 -0.00317 -0.03886 -0.01503 -0.06123 0.82320 A71 1.05831 -0.00033 -0.00695 0.00184 -0.00426 1.05405 A72 2.16840 -0.00186 -0.02037 -0.02005 -0.03966 2.12874 A73 2.27807 0.00053 -0.00249 -0.00154 -0.00359 2.27449 A74 1.25069 -0.00011 -0.01030 0.00064 -0.00822 1.24247 A75 1.61831 -0.00335 -0.06184 -0.02422 -0.08729 1.53102 A76 1.13998 -0.00147 -0.00325 -0.02019 -0.02112 1.11887 A77 2.88476 -0.00043 0.00238 -0.00267 -0.00241 2.88235 A78 2.13517 -0.00227 -0.03783 -0.02395 -0.06076 2.07440 A79 2.14102 0.00057 0.00529 0.00174 0.00713 2.14815 A80 1.80930 0.00040 0.01793 0.00759 0.02072 1.83002 A81 2.07959 -0.00516 -0.15024 -0.03945 -0.19011 1.88948 A82 1.75705 0.00406 0.07606 0.03076 0.10470 1.86175 A83 1.94182 0.00015 0.04932 -0.00729 0.03904 1.98085 A84 1.83515 0.00136 0.02151 0.02156 0.04087 1.87602 A85 2.01273 0.00004 0.00631 -0.00379 0.00068 2.01341 A86 1.22401 -0.00035 -0.00066 0.01368 0.01266 1.23668 A87 1.29172 0.00011 0.01101 0.00128 0.01203 1.30375 A88 1.21568 -0.00016 -0.00092 0.01291 0.01111 1.22679 A89 1.26351 0.00052 0.00443 0.00660 0.01124 1.27475 A90 0.99403 0.00029 0.00221 0.00094 0.00311 0.99714 A91 0.98135 -0.00034 -0.00030 0.00620 0.00508 0.98643 A92 1.92580 0.00005 0.00376 0.00981 0.01316 1.93896 A93 1.61865 0.00073 0.00548 0.01013 0.01574 1.63439 A94 2.52104 0.00029 0.01282 0.00203 0.00915 2.53019 A95 1.93742 0.00004 0.00483 0.00661 0.01038 1.94780 A96 2.55522 0.00062 0.01543 0.00789 0.02327 2.57849 A97 1.32141 -0.00008 0.01111 -0.00151 0.00937 1.33078 A98 0.98480 0.00028 0.00296 0.00232 0.00543 0.99022 A99 1.60812 0.00114 0.00495 0.01182 0.01649 1.62461 A100 2.68366 0.00110 0.03028 0.00116 0.02693 2.71060 A101 1.29193 0.00085 0.00363 0.00842 0.01234 1.30427 A102 1.70708 0.00066 0.01882 -0.00266 0.01528 1.72236 A103 1.89920 0.00024 0.01078 -0.00373 0.00630 1.90550 A104 1.91201 -0.00120 -0.05246 0.01986 -0.03251 1.87950 A105 1.96346 0.00030 0.02292 -0.01757 0.00500 1.96846 A106 1.86739 0.00007 -0.00044 -0.00169 -0.00233 1.86506 A107 1.90966 0.00006 0.01864 -0.00552 0.01248 1.92214 A108 1.90963 0.00053 0.00081 0.00929 0.01023 1.91986 A109 1.90683 0.00002 -0.00077 -0.00036 -0.00116 1.90567 A110 1.90760 0.00013 0.00866 -0.00537 0.00329 1.91090 A111 1.98549 -0.00018 -0.00091 -0.00144 -0.00236 1.98313 A112 1.85184 -0.00002 0.00186 -0.00150 0.00035 1.85218 A113 1.90617 0.00000 -0.00683 0.00513 -0.00172 1.90445 A114 1.90117 0.00007 -0.00175 0.00354 0.00178 1.90295 A115 1.90656 0.00007 0.00005 0.00130 0.00135 1.90792 A116 1.90709 0.00007 -0.00093 0.00048 -0.00045 1.90663 A117 1.98559 -0.00026 -0.00154 -0.00115 -0.00269 1.98290 A118 1.85244 -0.00006 -0.00002 -0.00023 -0.00025 1.85219 A119 1.90334 0.00013 0.00164 0.00058 0.00222 1.90556 A120 1.90412 0.00006 0.00091 -0.00093 -0.00002 1.90411 A121 1.90552 -0.00003 -0.00052 0.00000 -0.00052 1.90499 A122 1.90475 0.00000 0.00035 0.00017 0.00052 1.90527 A123 1.97687 0.00008 0.00004 0.00076 0.00079 1.97767 A124 1.85297 0.00001 -0.00005 -0.00018 -0.00023 1.85274 A125 1.90963 -0.00003 0.00029 -0.00070 -0.00042 1.90921 A126 1.90999 -0.00003 -0.00011 -0.00010 -0.00021 1.90978 A127 1.94523 -0.00001 -0.00009 -0.00005 -0.00014 1.94509 A128 1.93934 0.00001 0.00018 0.00005 0.00024 1.93958 A129 1.93940 0.00000 -0.00001 -0.00007 -0.00007 1.93932 A130 1.87951 0.00000 -0.00002 0.00000 -0.00002 1.87950 A131 1.87955 0.00000 0.00000 -0.00006 -0.00006 1.87949 A132 1.87784 0.00000 -0.00008 0.00014 0.00006 1.87790 D1 0.70077 0.00006 -0.00155 0.00355 0.00238 0.70314 D2 -1.43345 0.00036 -0.00541 0.02046 0.01511 -1.41834 D3 2.81473 0.00021 -0.00752 0.01125 0.00417 2.81890 D4 -3.03201 0.00012 0.00452 -0.01360 -0.00843 -3.04044 D5 1.11696 0.00042 0.00065 0.00331 0.00430 1.12126 D6 -0.91804 0.00028 -0.00145 -0.00589 -0.00664 -0.92468 D7 -2.07541 0.00090 0.00685 0.00907 0.01974 -2.05567 D8 2.07356 0.00120 0.00299 0.02598 0.03247 2.10603 D9 0.03855 0.00106 0.00088 0.01678 0.02153 0.06008 D10 -1.64232 -0.00065 -0.00815 0.01367 0.00385 -1.63847 D11 2.50665 -0.00035 -0.01202 0.03058 0.01658 2.52323 D12 0.47165 -0.00049 -0.01413 0.02138 0.00564 0.47728 D13 -1.16373 -0.00079 -0.01774 0.01570 -0.00263 -1.16636 D14 2.98524 -0.00049 -0.02161 0.03261 0.01011 2.99534 D15 0.95023 -0.00064 -0.02372 0.02341 -0.00084 0.94939 D16 -0.70435 -0.00020 -0.00196 -0.00130 -0.00332 -0.70767 D17 1.42607 -0.00040 0.00560 -0.01899 -0.01332 1.41275 D18 -2.82535 -0.00016 0.00394 -0.00331 0.00061 -2.82474 D19 3.02716 0.00014 -0.00812 0.01876 0.01036 3.03752 D20 -1.12561 -0.00005 -0.00055 0.00108 0.00036 -1.12525 D21 0.90615 0.00019 -0.00222 0.01676 0.01429 0.92045 D22 2.04436 -0.00128 -0.01089 -0.00752 -0.02212 2.02224 D23 -2.10841 -0.00148 -0.00332 -0.02520 -0.03212 -2.14053 D24 -0.07665 -0.00124 -0.00499 -0.00952 -0.01818 -0.09483 D25 1.59319 0.00052 0.00198 -0.01138 -0.00752 1.58566 D26 -2.55958 0.00032 0.00954 -0.02907 -0.01752 -2.57710 D27 -0.52782 0.00056 0.00788 -0.01338 -0.00359 -0.53141 D28 1.14724 0.00078 0.01209 -0.01289 0.00021 1.14745 D29 -3.00553 0.00058 0.01966 -0.03057 -0.00979 -3.01532 D30 -0.97376 0.00082 0.01799 -0.01489 0.00414 -0.96962 D31 -0.03619 0.00020 0.00620 -0.01075 -0.00344 -0.03962 D32 -0.31066 0.00017 -0.04332 -0.01515 -0.05686 -0.36752 D33 2.90029 -0.00040 -0.00349 -0.01511 -0.01842 2.88187 D34 -2.42873 -0.00088 -0.01324 0.00659 -0.00700 -2.43573 D35 -2.70320 -0.00091 -0.06277 0.00218 -0.06043 -2.76362 D36 0.50775 -0.00148 -0.02293 0.00223 -0.02198 0.48576 D37 0.55352 0.00071 0.01422 -0.01031 0.00421 0.55773 D38 -0.49413 0.00038 0.01451 -0.00932 0.00537 -0.48876 D39 1.60486 0.00046 0.01423 -0.00923 0.00474 1.60960 D40 2.65074 0.00066 0.01648 -0.01032 0.00621 2.65695 D41 -1.58992 -0.00037 -0.01244 0.00738 -0.00515 -1.59507 D42 -2.63757 -0.00070 -0.01216 0.00837 -0.00399 -2.64156 D43 -0.53858 -0.00062 -0.01244 0.00846 -0.00462 -0.54320 D44 0.50730 -0.00042 -0.01018 0.00738 -0.00315 0.50415 D45 2.54979 -0.00057 -0.00043 -0.00120 -0.00171 2.54808 D46 1.50214 -0.00090 -0.00015 -0.00021 -0.00055 1.50159 D47 -2.68205 -0.00082 -0.00042 -0.00012 -0.00118 -2.68324 D48 -1.63618 -0.00062 0.00183 -0.00120 0.00029 -1.63589 D49 1.27252 0.00008 0.00378 -0.00418 -0.00048 1.27204 D50 -2.99255 0.00025 0.00037 -0.00149 -0.00139 -2.99394 D51 -0.84110 0.00024 0.00897 -0.00742 0.00113 -0.83997 D52 -2.93133 -0.00042 0.00898 -0.02500 -0.01579 -2.94712 D53 -0.91322 -0.00025 0.00557 -0.02232 -0.01669 -0.92991 D54 1.23824 -0.00026 0.01416 -0.02825 -0.01418 1.22406 D55 -0.81259 -0.00036 0.00144 -0.01267 -0.01118 -0.82377 D56 1.20552 -0.00019 -0.00196 -0.00998 -0.01208 1.19344 D57 -2.92620 -0.00020 0.00663 -0.01592 -0.00957 -2.93577 D58 -2.92896 -0.00030 -0.00419 -0.03038 -0.03444 -2.96340 D59 1.28205 -0.00046 -0.00687 -0.03337 -0.04008 1.24197 D60 -0.87049 -0.00019 -0.00407 -0.02606 -0.03001 -0.90050 D61 1.25188 0.00006 -0.00011 -0.02517 -0.02528 1.22659 D62 -0.82030 -0.00010 -0.00279 -0.02815 -0.03093 -0.85123 D63 -2.97284 0.00018 0.00001 -0.02084 -0.02085 -2.99369 D64 -0.89380 0.00007 0.00740 -0.02985 -0.02259 -0.91638 D65 -2.96597 -0.00009 0.00472 -0.03283 -0.02823 -2.99420 D66 1.16467 0.00018 0.00752 -0.02553 -0.01816 1.14652 D67 3.10602 -0.00022 0.00042 -0.00826 -0.00775 3.09827 D68 1.03356 0.00000 0.00855 -0.01450 -0.00571 1.02785 D69 -1.09541 0.00002 0.00847 -0.01286 -0.00392 -1.09933 D70 -1.07886 -0.00010 -0.00781 0.00500 -0.00301 -1.08187 D71 3.13187 0.00012 0.00032 -0.00125 -0.00097 3.13090 D72 1.00289 0.00015 0.00025 0.00040 0.00082 1.00371 D73 1.08221 -0.00010 -0.00970 0.00274 -0.00699 1.07522 D74 -0.99025 0.00012 -0.00157 -0.00350 -0.00495 -0.99520 D75 -3.11922 0.00014 -0.00164 -0.00186 -0.00316 -3.12238 D76 -0.59527 0.00056 0.00509 -0.00084 0.00420 -0.59107 D77 -2.60796 0.00021 0.00467 -0.00419 0.00055 -2.60741 D78 1.58278 0.00024 -0.00040 -0.00297 -0.00326 1.57952 D79 -1.13774 -0.00005 -0.00078 0.01034 0.00944 -1.12830 D80 1.02499 -0.00013 0.00162 0.00033 0.00185 1.02684 D81 3.10815 -0.00011 0.00027 0.00690 0.00699 3.11513 D82 3.03753 0.00032 0.00898 0.00808 0.01723 3.05476 D83 -1.08293 0.00025 0.01138 -0.00193 0.00964 -1.07330 D84 1.00023 0.00026 0.01003 0.00464 0.01477 1.01500 D85 0.97954 0.00020 0.00778 0.00674 0.01449 0.99402 D86 -3.14092 0.00013 0.01019 -0.00327 0.00689 -3.13403 D87 -1.05776 0.00014 0.00884 0.00330 0.01203 -1.04573 D88 0.00035 -0.00026 -0.00824 0.00865 0.00040 0.00075 D89 1.45656 0.00000 0.00505 0.00156 0.00649 1.46306 D90 -1.36594 -0.00035 -0.00758 0.00259 -0.00436 -1.37030 D91 -1.07323 -0.00065 -0.01098 -0.00192 -0.01329 -1.08652 D92 0.21777 0.00053 -0.00530 0.01029 0.00523 0.22300 D93 1.37306 0.00200 0.07570 0.02089 0.09429 1.46734 D94 -1.02708 0.00014 -0.00498 0.00004 -0.00486 -1.03194 D95 1.08264 -0.00021 -0.01211 0.00054 -0.01193 1.07071 D96 3.14081 -0.00012 -0.01120 0.00025 -0.01118 3.12963 D97 1.13575 0.00007 -0.00158 -0.01024 -0.01165 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0.01957 0.01618 2.99514 D134 0.90325 -0.00011 -0.00415 0.02280 0.01875 0.92201 D135 2.97621 0.00001 -0.00211 0.02577 0.02375 2.99996 D136 -1.15121 -0.00032 -0.00903 0.02061 0.01169 -1.13952 D137 -3.11277 0.00014 -0.00757 -0.00017 -0.00802 -3.12079 D138 -1.03578 -0.00002 -0.01193 0.00437 -0.00797 -1.04375 D139 1.08488 -0.00003 -0.01523 0.00529 -0.01066 1.07422 D140 1.06937 -0.00003 0.00225 -0.01019 -0.00777 1.06160 D141 -3.13683 -0.00019 -0.00211 -0.00564 -0.00772 3.13864 D142 -1.01616 -0.00021 -0.00541 -0.00473 -0.01041 -1.02657 D143 -1.09225 -0.00002 0.00164 -0.00749 -0.00580 -1.09805 D144 0.98474 -0.00018 -0.00272 -0.00295 -0.00574 0.97899 D145 3.10540 -0.00020 -0.00602 -0.00203 -0.00844 3.09696 D146 -1.56317 -0.00020 0.00158 0.00092 0.00178 -1.56139 D147 0.61368 -0.00064 -0.00450 -0.00006 -0.00485 0.60883 D148 2.62681 -0.00020 -0.00268 0.00294 -0.00017 2.62664 D149 -0.02426 0.00037 0.00685 -0.00664 0.00070 -0.02357 D150 1.35733 0.00012 0.00668 0.00075 0.00821 1.36554 D151 1.07179 0.00037 0.01690 -0.00109 0.01613 1.08792 D152 -1.45354 -0.00029 0.00164 -0.00616 -0.00479 -1.45833 D153 -0.24609 0.00002 0.00339 -0.00364 0.00014 -0.24595 D154 -1.24286 -0.00209 -0.08235 -0.02539 -0.10940 -1.35226 D155 -0.56070 -0.00001 0.00532 0.00674 0.01223 -0.54847 D156 -2.63340 -0.00018 -0.00312 0.01373 0.01043 -2.62297 D157 1.57843 0.00012 0.00051 0.01047 0.01100 1.58942 D158 0.00770 0.00058 0.00407 -0.00661 -0.00247 0.00523 D159 1.05729 0.00044 0.00379 0.00834 0.01222 1.06951 D160 0.00201 0.00009 0.00057 -0.00495 -0.00422 -0.00221 D161 1.34930 0.00002 -0.00026 0.00463 0.00325 1.35256 D162 -0.46041 -0.00068 -0.00254 -0.00315 -0.00617 -0.46657 D163 -1.69884 -0.00097 -0.04421 -0.00405 -0.04544 -1.74428 D164 2.56055 -0.00062 -0.00200 -0.00303 -0.00535 2.55519 D165 1.60304 -0.00066 -0.00507 -0.00017 -0.00551 1.59754 D166 -2.74037 -0.00091 -0.00208 0.00369 0.00062 -2.73975 D167 -1.79612 -0.00082 0.00012 0.00381 0.00338 -1.79274 D168 -1.26127 -0.00077 -0.07476 -0.01176 -0.08495 -1.34622 D169 1.05215 0.00305 0.07199 0.02799 0.10282 1.15497 D170 1.22893 0.00159 0.00308 0.01213 0.01571 1.24464 D171 0.84153 -0.00410 -0.12474 -0.03840 -0.16387 0.67766 D172 -3.12824 -0.00029 0.02201 0.00135 0.02390 -3.10434 D173 -2.95146 -0.00174 -0.04690 -0.01451 -0.06321 -3.01467 D174 2.92927 -0.00217 -0.05715 -0.01828 -0.07595 2.85332 D175 -1.04050 0.00165 0.08960 0.02147 0.11182 -0.92867 D176 -0.86371 0.00019 0.02069 0.00562 0.02470 -0.83901 D177 -0.19502 0.00041 -0.00568 0.03081 0.02356 -0.17146 D178 -2.23107 0.00086 0.01848 0.02384 0.04075 -2.19032 D179 1.92407 0.00084 0.03895 0.00979 0.04725 1.97133 D180 2.17279 -0.00062 -0.05498 0.01925 -0.03646 2.13633 D181 0.13674 -0.00017 -0.03082 0.01229 -0.01927 0.11747 D182 -1.99130 -0.00020 -0.01035 -0.00176 -0.01277 -2.00407 D183 -0.72396 -0.00131 -0.00065 0.02331 0.02014 -0.70382 D184 -2.76001 -0.00085 0.02352 0.01635 0.03733 -2.72268 D185 1.39514 -0.00088 0.04398 0.00230 0.04383 1.43897 D186 -1.40168 0.00223 0.07713 0.05680 0.13954 -1.26214 D187 2.84546 0.00268 0.10129 0.04984 0.15673 3.00218 D188 0.71742 0.00266 0.12176 0.03579 0.16323 0.88065 D189 3.00595 0.00002 0.02899 0.03201 0.06002 3.06597 D190 0.96990 0.00047 0.05316 0.02504 0.07721 1.04711 D191 -1.15814 0.00045 0.07363 0.01099 0.08371 -1.07443 D192 0.86042 -0.00120 -0.05148 0.02773 -0.02369 0.83673 D193 -1.17563 -0.00075 -0.02732 0.02077 -0.00650 -1.18213 D194 2.97952 -0.00077 -0.00685 0.00671 0.00000 2.97951 D195 -1.07348 -0.00057 -0.04256 0.03058 -0.01214 -1.08562 D196 0.94578 -0.00051 -0.03598 0.02559 -0.01054 0.93523 D197 3.07480 -0.00045 -0.03249 0.02520 -0.00744 3.06736 D198 1.03964 -0.00003 -0.00231 0.01039 0.00819 1.04784 D199 3.05890 0.00003 0.00427 0.00541 0.00979 3.06869 D200 -1.09526 0.00009 0.00775 0.00502 0.01289 -1.08237 D201 3.08032 0.00039 0.00816 0.01052 0.01873 3.09904 D202 -1.18361 0.00045 0.01475 0.00554 0.02033 -1.16329 D203 0.94541 0.00051 0.01823 0.00515 0.02343 0.96884 D204 -1.00196 -0.00011 -0.00805 -0.00463 -0.01268 -1.01464 D205 1.01758 -0.00010 -0.00858 -0.00392 -0.01249 1.00509 D206 -3.13308 -0.00015 -0.00915 -0.00555 -0.01470 3.13541 D207 -3.13723 0.00000 -0.00131 -0.00698 -0.00830 3.13766 D208 -1.11769 0.00001 -0.00183 -0.00627 -0.00810 -1.12579 D209 1.01483 -0.00005 -0.00241 -0.00790 -0.01031 1.00452 D210 1.13062 -0.00001 0.00119 -0.00993 -0.00875 1.12188 D211 -3.13302 0.00000 0.00067 -0.00922 -0.00855 -3.14157 D212 -1.00050 -0.00006 0.00009 -0.01085 -0.01076 -1.01126 D213 -1.01147 0.00003 0.00103 0.00243 0.00346 -1.00801 D214 1.00683 0.00002 0.00087 0.00231 0.00319 1.01002 D215 3.13923 0.00003 0.00101 0.00283 0.00384 -3.14012 D216 3.13882 0.00002 0.00081 0.00111 0.00192 3.14074 D217 -1.12607 0.00001 0.00065 0.00099 0.00165 -1.12442 D218 1.00633 0.00002 0.00079 0.00151 0.00230 1.00863 D219 1.12269 -0.00002 -0.00056 0.00158 0.00102 1.12371 D220 3.14099 -0.00003 -0.00072 0.00146 0.00074 -3.14145 D221 -1.00979 -0.00002 -0.00058 0.00197 0.00139 -1.00840 D222 3.14094 -0.00001 -0.00038 -0.00056 -0.00094 3.14000 D223 -1.04587 -0.00001 -0.00033 -0.00056 -0.00089 -1.04676 D224 1.04448 -0.00001 -0.00032 -0.00040 -0.00072 1.04377 D225 1.01075 -0.00001 0.00005 -0.00055 -0.00050 1.01024 D226 3.10712 -0.00001 0.00010 -0.00056 -0.00046 3.10666 D227 -1.08571 0.00000 0.00011 -0.00040 -0.00028 -1.08599 D228 -1.01277 0.00001 0.00002 0.00011 0.00013 -1.01265 D229 1.08360 0.00001 0.00006 0.00011 0.00017 1.08377 D230 -3.10923 0.00002 0.00008 0.00027 0.00035 -3.10888 Item Value Threshold Converged? Maximum Force 0.006813 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.232319 0.001800 NO RMS Displacement 0.033320 0.001200 NO Predicted change in Energy=-5.738989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.514633 -0.026201 -0.235667 2 6 0 2.619629 -1.112773 -0.352412 3 6 0 3.913348 -0.600942 0.294090 4 1 0 3.768138 -0.610209 1.376610 5 1 0 4.703992 -1.320285 0.061103 6 6 0 4.316966 0.807765 -0.137587 7 1 0 4.558105 0.842234 -1.204309 8 6 0 2.798662 -1.403764 -1.857240 9 1 0 3.432829 -2.287383 -1.953815 10 1 0 3.280109 -0.590400 -2.398655 11 1 0 1.837574 -1.621351 -2.325526 12 6 0 2.135739 -2.385347 0.339932 13 1 0 2.902846 -3.152549 0.211297 14 1 0 1.210209 -2.752992 -0.104285 15 1 0 1.982562 -2.203848 1.398560 16 6 0 1.854578 1.474210 -0.451468 17 6 0 3.201615 1.792974 0.208389 18 1 0 3.052148 1.790612 1.289622 19 1 0 3.478183 2.810729 -0.082864 20 6 0 1.886690 1.709203 -1.977267 21 1 0 1.943100 2.786427 -2.145485 22 1 0 2.744315 1.252740 -2.469079 23 1 0 0.972905 1.338255 -2.443201 24 6 0 0.736339 2.318635 0.153661 25 1 0 0.968641 3.371299 -0.018950 26 1 0 -0.224433 2.099275 -0.313051 27 1 0 0.671842 2.129795 1.220081 28 8 0 0.402461 -0.373109 -0.622542 29 1 0 -0.419262 -0.716982 1.074806 30 6 0 0.012710 -0.563078 2.098750 31 1 0 -0.003849 -1.569803 2.569185 32 8 0 1.258411 -0.052301 1.961062 33 1 0 5.229664 1.096785 0.391196 34 6 0 -0.986602 0.327850 2.872438 35 1 0 -0.935866 1.348877 2.480904 36 1 0 -0.654932 0.370911 3.917569 37 6 0 -2.422452 -0.192559 2.800500 38 1 0 -2.755430 -0.188984 1.754752 39 1 0 -2.448722 -1.241609 3.125418 40 6 0 -3.412629 0.617475 3.645501 41 1 0 -3.084739 0.612657 4.693212 42 1 0 -3.389182 1.666907 3.323506 43 6 0 -4.853675 0.100652 3.566370 44 1 0 -5.181036 0.106513 2.519461 45 1 0 -4.878386 -0.947788 3.888000 46 6 0 -5.837310 0.915957 4.411323 47 1 0 -6.854828 0.522512 4.331428 48 1 0 -5.556495 0.899654 5.469412 49 1 0 -5.859269 1.962621 4.090813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.554119 0.000000 3 C 2.522857 1.534160 0.000000 4 H 2.831747 2.135688 1.092255 0.000000 5 H 3.454669 2.135094 1.094008 1.763686 0.000000 6 C 2.925438 2.572075 1.527648 2.145846 2.172064 7 H 3.309859 2.881921 2.177997 3.065091 2.509788 8 C 2.485137 1.543125 2.552503 3.468054 2.705050 9 H 3.427018 2.146041 2.850975 3.743938 2.571193 10 H 2.848463 2.212740 2.766222 3.806730 2.934381 11 H 2.648831 2.182531 3.494634 4.295963 3.742058 12 C 2.506523 1.527395 2.519146 2.624984 2.794285 13 H 3.449777 2.135103 2.745663 2.927486 2.573689 14 H 2.746875 2.176775 3.478071 3.650694 3.779752 15 H 2.762572 2.159214 2.741733 2.393418 3.158426 16 C 1.553502 2.699555 3.016728 3.368736 4.023815 17 C 2.520415 3.016052 2.498948 2.731479 3.459943 18 H 2.826883 3.363480 2.729887 2.506821 3.730352 19 H 3.453556 4.025375 3.459908 3.730544 4.311451 20 C 2.486609 3.337799 3.821411 4.490881 4.611935 21 H 3.426640 4.344717 4.616024 5.222361 5.418177 22 H 2.852356 3.176709 3.526739 4.394101 4.106412 23 H 2.651116 3.618098 4.460880 5.118671 5.221148 24 C 2.501115 3.946829 4.317064 4.389253 5.384475 25 H 3.447909 4.789975 4.954593 5.063317 5.997517 26 H 2.747361 4.290396 4.978055 5.112425 6.010221 27 H 2.734560 4.096445 4.338404 4.137533 5.431806 28 O 1.227577 2.352852 3.635720 3.921812 4.457319 29 H 2.436076 3.380601 4.403918 4.199620 5.257309 30 C 2.827280 3.620274 4.298047 3.824519 5.170444 31 H 3.543401 3.953131 4.632406 4.070742 5.340084 32 O 2.211775 2.886118 3.182529 2.636584 4.133963 33 H 3.931350 3.499626 2.150441 2.453758 2.495499 34 C 4.005228 5.047768 5.614272 5.071983 6.557653 35 H 3.908394 5.170005 5.665583 5.213937 6.692373 36 H 4.702561 5.581829 5.911285 5.194480 6.815463 37 C 4.974598 6.017494 6.825777 6.365948 7.717659 38 H 4.713990 5.846776 6.839287 6.548081 7.732481 39 H 5.336881 6.148177 6.993054 6.488940 7.781872 40 C 6.305212 7.440780 8.147787 7.630104 9.081980 41 H 6.771722 7.808665 8.354539 7.710848 9.265906 42 H 6.291401 7.572635 8.224807 7.759052 9.223126 43 C 7.418014 8.525229 9.384069 8.923902 10.278860 44 H 7.241570 8.401470 9.389388 9.050278 10.285576 45 H 7.663201 8.615599 9.504267 9.010184 10.325012 46 C 8.748328 9.916085 10.692424 10.188390 11.620854 47 H 9.550252 10.694759 11.554907 11.084287 12.459450 48 H 9.132688 10.236821 10.895580 10.294634 11.809129 49 H 8.777715 10.054453 10.793100 10.328278 11.772787 6 7 8 9 10 6 C 0.000000 7 H 1.094181 0.000000 8 C 3.186426 2.926852 0.000000 9 H 3.695987 3.409179 1.091915 0.000000 10 H 2.853484 2.261012 1.089257 1.760953 0.000000 11 H 4.103056 3.837664 1.091021 1.768221 1.774575 12 C 3.896375 4.320858 2.496105 2.636915 3.468613 13 H 4.219661 4.549957 2.710710 2.391047 3.676790 14 H 4.725678 5.034293 2.723316 2.928753 3.771660 15 H 4.108407 4.763084 3.450564 3.653584 4.325007 16 C 2.570218 2.876668 3.339195 4.347126 3.175892 17 C 1.527856 2.177083 3.827313 4.623624 3.533173 18 H 2.145385 3.063825 4.491217 5.224447 4.395973 19 H 2.172191 2.509750 4.622998 5.430770 4.119442 20 C 3.178562 2.912998 3.246022 4.285300 2.721647 21 H 3.685376 3.391748 4.286347 5.291463 3.640693 22 H 2.847295 2.248998 2.726594 3.643079 1.920730 23 H 4.096342 3.825512 3.345953 4.408625 3.007471 24 C 3.897235 4.316218 4.706714 5.738285 4.631152 25 H 4.218656 4.548132 5.434106 6.468122 5.167295 26 H 4.724732 5.024656 4.878003 5.942260 4.885276 27 H 4.108279 4.757996 5.145805 6.099847 5.224727 28 O 4.117402 4.368626 2.885916 3.823594 3.388606 29 H 5.121192 5.692074 4.407221 5.145611 5.076052 30 C 5.040538 5.791866 4.911022 5.576175 5.559073 31 H 5.625734 6.392856 5.241648 5.725662 6.035151 32 O 3.807729 4.659157 4.333388 5.004992 4.835695 33 H 1.093692 1.749693 4.149455 4.492247 3.798767 34 C 6.117058 6.901321 6.300521 7.047236 6.843422 35 H 5.894195 6.634848 6.351632 7.209343 6.733895 36 H 6.430778 7.323356 6.958822 7.632134 7.503556 37 C 7.419754 8.114029 7.100816 7.827907 7.727140 38 H 7.388724 7.956585 6.735734 7.513408 7.337551 39 H 7.785992 8.496150 7.237970 7.841231 7.984921 40 C 8.607822 9.332941 8.540826 9.308644 9.098546 41 H 8.840810 9.656424 9.032651 9.750482 9.604854 42 H 8.491290 9.183712 8.634730 9.488222 9.072927 43 C 9.915642 10.577851 9.499320 10.239205 10.110268 44 H 9.887553 10.452685 9.225619 9.996981 9.811449 45 H 10.190281 10.871208 9.599624 10.246835 10.305863 46 C 11.127156 11.815474 10.920440 11.692385 11.479209 47 H 12.035881 12.688642 11.627555 12.378840 12.216773 48 H 11.354827 12.118044 11.348754 12.085920 11.925280 49 H 11.080109 11.739475 11.030487 11.871948 11.496058 11 12 13 14 15 11 H 0.000000 12 C 2.788774 0.000000 13 H 3.148784 1.092520 0.000000 14 H 2.570624 1.090458 1.767557 0.000000 15 H 3.772154 1.084941 1.776669 1.776691 0.000000 16 C 3.618686 3.949879 4.790097 4.290103 4.119114 17 C 4.465305 4.314134 4.954540 4.972852 4.344788 18 H 5.117224 4.379538 5.061612 5.097063 4.136617 19 H 5.231106 5.383318 5.998185 6.008257 5.438519 20 C 3.349073 4.711346 5.427616 4.886396 5.168885 21 H 4.412715 5.741224 6.461190 5.948847 6.120838 22 H 3.017149 4.636441 5.159082 4.898124 5.242796 23 H 3.085574 4.791996 5.562225 4.718595 5.322126 24 C 4.783574 4.911259 5.884805 5.100244 4.853422 25 H 5.567934 5.884716 6.808433 6.129647 5.841201 26 H 4.705847 5.109661 6.134858 5.064215 5.130040 27 H 5.291631 4.827438 5.822215 5.087769 4.531038 28 O 2.553001 2.824839 3.830471 2.566104 3.151695 29 H 4.180126 3.138712 4.208805 2.861952 2.843298 30 C 4.901458 3.304747 4.315174 3.329127 2.657575 31 H 5.229885 3.195703 4.063693 3.165646 2.391276 32 O 4.601324 2.973359 3.921400 3.400251 2.338794 33 H 5.125926 4.658352 4.848019 5.587692 4.738421 34 C 6.228498 4.850158 5.858554 4.814400 4.171061 35 H 6.294124 5.288000 6.336377 5.302280 4.723404 36 H 7.011272 5.308888 6.229688 5.423360 4.464434 37 C 6.816554 5.624928 6.619994 5.309409 5.041316 38 H 6.308410 5.545202 6.571230 5.075082 5.160922 39 H 6.944734 5.484920 6.386163 5.109113 4.852238 40 C 8.260154 7.122367 8.117393 6.840437 6.489738 41 H 8.859043 7.429163 8.373501 7.265683 6.668206 42 H 8.369180 7.473100 8.514847 7.241523 6.895201 43 C 9.080339 8.089623 9.055576 7.641184 7.532878 44 H 8.701742 8.030873 9.016555 7.477221 7.609949 45 H 9.174188 7.990827 8.884070 7.501207 7.405917 46 C 10.522686 9.541716 10.515859 9.138897 8.942054 47 H 11.156569 10.257582 11.211323 9.769816 9.702279 48 H 11.035795 9.811893 10.753073 9.497168 9.112680 49 H 10.642164 9.843479 10.862333 9.476992 9.279116 16 17 18 19 20 16 C 0.000000 17 C 1.533469 0.000000 18 H 2.136744 1.091518 0.000000 19 H 2.135004 1.094141 1.762345 0.000000 20 C 1.544123 2.552085 3.469507 2.708316 0.000000 21 H 2.144631 2.848075 3.744542 2.571280 1.091737 22 H 2.216176 2.769442 3.809449 2.942773 1.088925 23 H 2.182391 3.493543 4.296724 3.743767 1.090733 24 C 1.526333 2.521289 2.632904 2.795677 2.497112 25 H 2.137967 2.743896 2.924368 2.572183 2.727706 26 H 2.175352 3.479012 3.660576 3.777370 2.716360 27 H 2.150054 2.745309 2.405356 3.168105 3.446127 28 O 2.355950 3.635605 3.919043 4.459613 2.893827 29 H 3.507305 4.490134 4.287757 5.382845 4.529783 30 C 3.747883 4.392443 3.928450 5.305800 5.028814 31 H 4.673769 5.211202 4.718982 6.192493 5.915762 32 O 2.916497 3.202021 2.657941 4.159563 4.359824 33 H 3.499105 2.151995 2.455635 2.496001 4.142481 34 C 4.520487 5.175413 4.577825 5.901932 5.803756 35 H 4.049826 4.741339 4.185515 5.309778 5.288851 36 H 5.157848 5.536536 4.760683 6.248105 6.557435 37 C 5.625514 6.503192 6.015560 7.221566 6.709132 38 H 5.374551 6.465738 6.153300 7.157726 6.251428 39 H 6.219982 7.045854 6.544011 7.864014 7.317136 40 C 6.727750 7.546109 6.979954 8.135992 7.803215 41 H 7.183791 7.811852 7.115714 8.409183 8.391234 42 H 6.464099 7.290984 6.755939 7.750638 7.478957 43 C 7.939165 8.889751 8.398904 9.491116 8.874225 44 H 7.758666 8.857429 8.493175 9.437530 8.528888 45 H 8.368385 9.291810 8.783153 9.986314 9.339551 46 C 9.117211 10.006796 9.462161 10.515051 10.055023 47 H 9.981762 10.942831 10.440729 11.467041 10.845367 48 H 9.503207 10.255772 9.611097 10.775221 10.559801 49 H 8.965172 9.859088 9.342891 10.262888 9.843053 21 22 23 24 25 21 H 0.000000 22 H 1.760356 0.000000 23 H 1.768365 1.773661 0.000000 24 C 2.638403 3.470859 2.785821 0.000000 25 H 2.411182 3.693838 3.163902 1.091723 0.000000 26 H 2.920307 3.765441 2.559358 1.090423 1.768606 27 H 3.657089 4.321374 3.759895 1.084930 1.778938 28 O 3.830873 3.396670 2.563000 2.821250 3.834771 29 H 5.312711 5.142679 4.305636 3.376225 4.453831 30 C 5.741003 5.623515 5.016608 3.551236 4.569220 31 H 6.707866 6.395566 5.876637 4.637089 5.662038 32 O 5.038939 4.851514 4.627385 3.026648 3.965533 33 H 4.482315 3.792421 5.119776 4.662543 4.847469 34 C 6.309303 6.580803 5.754703 3.784640 4.630948 35 H 5.635465 6.168898 5.281130 3.025353 3.737192 36 H 7.024608 7.288469 6.636641 4.460524 5.209079 37 C 7.238451 7.520162 6.431815 4.825952 5.670087 38 H 6.792724 7.082832 5.818569 4.587385 5.448884 39 H 7.955853 8.030430 7.026575 5.625949 6.545559 40 C 8.180691 8.700552 7.538218 5.683382 6.340920 41 H 8.761976 9.256673 8.241320 6.174020 6.800328 42 H 7.719872 8.446618 7.238144 5.243338 5.750442 43 C 9.275496 9.771561 8.461421 6.914788 7.579644 44 H 8.927317 9.434541 8.001013 6.745801 7.410863 45 H 9.842763 10.166629 8.918952 7.492660 8.252666 46 C 10.345297 11.004437 9.671705 7.956636 8.483925 47 H 11.157027 11.786589 10.384336 8.849046 9.394043 48 H 10.853133 11.491203 10.268149 8.358856 8.877417 49 H 10.022327 10.842406 9.474269 7.689601 8.092891 26 27 28 29 30 26 H 0.000000 27 H 1.776157 0.000000 28 O 2.569331 3.119672 0.000000 29 H 3.145697 3.052171 1.916890 0.000000 30 C 3.600159 2.908277 2.755617 1.121939 0.000000 31 H 4.670983 3.995455 3.432825 1.770040 1.111342 32 O 3.464058 2.377953 2.740544 2.010432 1.353374 33 H 5.590003 4.746357 5.146858 5.972222 5.734761 34 C 3.723733 2.954272 3.825667 2.155233 1.546277 35 H 2.979164 2.187288 3.793116 2.551816 2.168274 36 H 4.590285 3.482878 4.720620 3.052925 2.150857 37 C 4.447245 4.179198 4.441841 2.695517 2.561202 38 H 3.989722 4.172385 3.956982 2.489737 2.814406 39 H 5.285077 4.973388 4.788605 2.932397 2.751927 40 C 5.294380 4.985245 5.809678 4.165273 3.939428 41 H 5.954330 5.336313 6.433470 4.686744 4.208061 42 H 4.840157 4.596800 5.840335 4.422669 4.248027 43 C 6.361940 6.336704 6.737833 5.151741 5.126027 44 H 6.046663 6.327577 6.424769 5.043775 5.253604 45 H 6.970846 6.884354 6.968687 5.277416 5.222284 46 C 7.431308 7.350271 8.120113 6.569177 6.462065 47 H 8.247393 8.301481 8.832451 7.318363 7.302496 48 H 7.956560 7.639518 8.616320 6.951060 6.672106 49 H 7.152906 7.136137 8.178056 6.772758 6.695343 31 32 33 34 35 31 H 0.000000 32 O 2.065412 0.000000 33 H 6.264502 4.422186 0.000000 34 C 2.158438 2.452592 6.737194 0.000000 35 H 3.065150 2.654881 6.514921 1.094701 0.000000 36 H 2.451208 2.769100 6.898600 1.097341 1.760497 37 C 2.792839 3.777973 8.125394 1.528942 2.165203 38 H 3.184519 4.021463 8.202086 2.155247 2.490608 39 H 2.528737 4.063621 8.479485 2.159860 3.068347 40 C 4.190755 5.010445 9.247133 2.562639 2.832947 41 H 4.332033 5.173951 9.373954 2.792581 3.170802 42 H 4.744025 5.139266 9.121841 2.787279 2.613404 43 C 5.225478 6.321235 10.618274 3.935405 4.252709 44 H 5.442038 6.465564 10.672059 4.215076 4.423395 45 H 5.087956 6.494249 10.889472 4.219550 4.774731 46 C 6.603162 7.569053 11.775909 5.122832 5.285650 47 H 7.376937 8.471936 12.723607 6.050010 6.256311 48 H 6.733603 7.723839 11.923437 5.287263 5.521159 49 H 7.005663 7.697865 11.721829 5.282026 5.216166 36 37 38 39 40 36 H 0.000000 37 C 2.165517 0.000000 38 H 3.066488 1.097486 0.000000 39 H 2.538780 1.098531 1.755226 0.000000 40 C 2.782033 1.533177 2.158059 2.157730 0.000000 41 H 2.562035 2.160869 3.063596 2.510140 1.097832 42 H 3.083608 2.160026 2.511366 3.063196 1.097969 43 C 4.222064 2.565809 2.787199 2.789248 1.532965 44 H 4.744495 2.788945 2.560403 3.106471 2.157849 45 H 4.424636 2.790097 3.103784 2.563422 2.158077 46 C 5.234301 3.935075 4.216189 4.217959 2.560206 47 H 6.215542 4.743524 4.893930 4.896974 3.511160 48 H 5.168472 4.258902 4.778053 4.442698 2.828858 49 H 5.445059 4.256926 4.440766 4.778170 2.827325 41 42 43 44 45 41 H 0.000000 42 H 1.755057 0.000000 43 C 2.158949 2.157980 0.000000 44 H 3.061999 2.508397 1.096912 0.000000 45 H 2.510085 3.061537 1.096943 1.753866 0.000000 46 C 2.783541 2.782194 1.531733 2.159869 2.160312 47 H 3.788481 3.786324 2.183550 2.501571 2.502945 48 H 2.606613 3.144970 2.180350 3.077702 2.524625 49 H 3.143772 2.603370 2.180180 2.524734 3.077944 46 47 48 49 46 C 0.000000 47 H 1.093858 0.000000 48 H 1.094840 1.767176 0.000000 49 H 1.094858 1.767186 1.766948 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8142345 0.1651322 0.1565657 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1498.3486547260 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02046 SCF Done: E(RB3LYP) = -795.597662409 A.U. after 13 cycles Convg = 0.3730D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003559589 0.000339161 0.005985931 2 6 0.000701058 0.001969519 -0.000396871 3 6 -0.000586844 -0.000413527 0.001474258 4 1 0.000743005 -0.000312876 0.000449015 5 1 -0.000218398 -0.000217526 -0.000057184 6 6 0.000026691 -0.000016889 0.000425142 7 1 0.000115356 -0.000029074 0.000213818 8 6 0.001324270 -0.000775523 -0.000722560 9 1 0.000153942 -0.000127198 -0.000041325 10 1 -0.000216134 -0.002116083 0.000441451 11 1 0.000107381 -0.000004196 0.000004984 12 6 -0.000194338 -0.000676251 -0.001138847 13 1 -0.000096710 -0.000046468 0.000037058 14 1 -0.000149583 -0.000203149 -0.000050884 15 1 -0.000003516 -0.000322299 0.001424957 16 6 0.001044826 -0.001398227 -0.000609332 17 6 -0.000378896 0.000230052 0.001114555 18 1 0.000146680 0.000644847 0.001070525 19 1 -0.000335138 0.000009036 -0.000051969 20 6 0.000455817 0.001288005 -0.000261262 21 1 -0.000018663 0.000302285 -0.000124389 22 1 -0.001142846 0.001487726 0.000449735 23 1 -0.000102882 0.000079279 -0.000120836 24 6 -0.000097355 -0.000692894 -0.000535006 25 1 0.000121810 0.000402013 -0.000029153 26 1 -0.000236361 0.000079072 -0.000081914 27 1 -0.000404563 0.000620990 0.001310311 28 8 -0.008823795 -0.003150252 0.001766331 29 1 -0.001156522 -0.001108732 -0.004538832 30 6 -0.004002570 0.003876173 0.003222368 31 1 0.002922969 -0.001155816 -0.003198105 32 8 0.006713547 0.000677793 -0.007932932 33 1 -0.000004605 0.000084984 -0.000204884 34 6 0.002752767 0.000104035 -0.000226431 35 1 -0.000568416 -0.000024646 -0.000005716 36 1 -0.000738670 0.000882838 0.000204639 37 6 -0.001048676 -0.000262415 0.000878006 38 1 -0.000082688 -0.000068907 -0.000150483 39 1 0.000028988 0.000183888 0.000026117 40 6 -0.000284913 -0.000057714 -0.000147567 41 1 0.000035651 -0.000122053 -0.000006503 42 1 0.000065448 -0.000000544 0.000006210 43 6 -0.000109405 0.000049525 0.000090099 44 1 0.000001405 -0.000001299 -0.000012002 45 1 0.000004659 0.000002732 0.000014843 46 6 -0.000037298 -0.000016278 0.000000031 47 1 0.000001934 0.000003412 0.000010156 48 1 0.000000718 0.000000907 0.000018096 49 1 0.000011272 0.000002562 0.000006353 ------------------------------------------------------------------- Cartesian Forces: Max 0.008823795 RMS 0.001607657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005636379 RMS 0.000644941 Search for a local minimum. Step number 5 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.54D-03 DEPred=-5.74D-03 R= 9.65D-01 SS= 1.41D+00 RLast= 6.87D-01 DXNew= 1.4270D+00 2.0617D+00 Trust test= 9.65D-01 RLast= 6.87D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00235 0.00239 0.00329 Eigenvalues --- 0.00347 0.00440 0.00600 0.00672 0.00807 Eigenvalues --- 0.00854 0.01149 0.01176 0.01660 0.01853 Eigenvalues --- 0.01941 0.02117 0.02220 0.02510 0.02547 Eigenvalues --- 0.02760 0.02935 0.02963 0.03208 0.03244 Eigenvalues --- 0.03410 0.03435 0.03444 0.03446 0.03492 Eigenvalues --- 0.03986 0.04064 0.04202 0.04535 0.04557 Eigenvalues --- 0.04710 0.04784 0.04791 0.04819 0.05004 Eigenvalues --- 0.05078 0.05170 0.05190 0.05232 0.05340 Eigenvalues --- 0.05447 0.05489 0.05531 0.05780 0.05795 Eigenvalues --- 0.05880 0.05957 0.06036 0.06191 0.06503 Eigenvalues --- 0.06864 0.07078 0.07327 0.07626 0.07839 Eigenvalues --- 0.07880 0.08212 0.08446 0.08509 0.08519 Eigenvalues --- 0.08815 0.08978 0.09723 0.10256 0.10964 Eigenvalues --- 0.11013 0.11298 0.11669 0.11976 0.12289 Eigenvalues --- 0.12327 0.12336 0.13457 0.14819 0.15382 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16040 0.18179 Eigenvalues --- 0.19164 0.21906 0.21912 0.21916 0.22062 Eigenvalues --- 0.22398 0.23608 0.24565 0.24863 0.25569 Eigenvalues --- 0.26115 0.26603 0.26756 0.27451 0.27870 Eigenvalues --- 0.27929 0.28230 0.28584 0.29144 0.29268 Eigenvalues --- 0.29330 0.29933 0.31096 0.31915 0.32878 Eigenvalues --- 0.33367 0.33921 0.33925 0.34029 0.34030 Eigenvalues --- 0.34055 0.34078 0.34142 0.34260 0.34260 Eigenvalues --- 0.34267 0.34298 0.34368 0.34378 0.34525 Eigenvalues --- 0.34603 0.34621 0.34678 0.34739 0.34787 Eigenvalues --- 0.34900 0.34925 0.35359 0.35445 0.35525 Eigenvalues --- 0.849461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.79547600D-03 EMin= 2.27499762D-03 Quartic linear search produced a step of 0.02382. Iteration 1 RMS(Cart)= 0.02935454 RMS(Int)= 0.00038605 Iteration 2 RMS(Cart)= 0.00060323 RMS(Int)= 0.00006822 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93686 0.00239 -0.00057 0.00824 0.00763 2.94449 R2 2.93569 0.00236 -0.00053 0.00671 0.00615 2.94185 R3 2.31978 0.00564 0.00033 0.00907 0.00939 2.32917 R4 4.60352 0.00058 -0.00708 -0.04790 -0.05504 4.54847 R5 5.34278 -0.00105 0.00073 -0.01373 -0.01308 5.32970 R6 4.17965 -0.00175 -0.00152 -0.02178 -0.02322 4.15643 R7 2.89914 0.00025 0.00027 0.00244 0.00266 2.90181 R8 2.91608 0.00104 -0.00005 0.00342 0.00337 2.91946 R9 2.88636 0.00008 -0.00021 -0.00153 -0.00182 2.88454 R10 2.06406 -0.00121 0.00017 -0.00237 -0.00224 2.06182 R11 2.06738 0.00000 -0.00002 -0.00016 -0.00019 2.06719 R12 2.88684 0.00086 -0.00008 0.00142 0.00124 2.88808 R13 4.98242 -0.00056 -0.00102 -0.03074 -0.03172 4.95070 R14 2.06770 -0.00019 0.00002 -0.00046 -0.00044 2.06726 R15 2.88723 0.00087 -0.00008 0.00163 0.00145 2.88868 R16 2.06678 -0.00008 0.00001 -0.00017 -0.00016 2.06662 R17 2.06342 0.00020 -0.00002 0.00046 0.00045 2.06387 R18 2.05840 -0.00189 0.00009 -0.00501 -0.00493 2.05347 R19 2.06173 -0.00010 0.00001 -0.00025 -0.00025 2.06148 R20 2.06456 -0.00004 0.00000 -0.00010 -0.00009 2.06447 R21 2.06067 0.00022 0.00001 0.00073 0.00074 2.06141 R22 2.05024 0.00048 -0.00014 -0.00205 -0.00220 2.04804 R23 5.02209 0.00044 0.00000 -0.00682 -0.00680 5.01529 R24 4.41968 -0.00005 -0.00025 -0.01558 -0.01576 4.40392 R25 2.89784 0.00038 0.00024 0.00330 0.00350 2.90134 R26 2.91797 0.00051 -0.00003 0.00162 0.00159 2.91956 R27 2.88435 0.00013 -0.00008 -0.00017 -0.00032 2.88403 R28 2.06267 -0.00095 0.00014 -0.00131 -0.00123 2.06144 R29 2.06763 -0.00006 -0.00002 -0.00032 -0.00034 2.06729 R30 5.02278 -0.00090 -0.00113 -0.03665 -0.03775 4.98503 R31 2.06308 0.00032 -0.00003 0.00075 0.00072 2.06380 R32 2.05777 -0.00173 0.00009 -0.00434 -0.00426 2.05351 R33 2.06119 0.00011 -0.00001 0.00028 0.00027 2.06146 R34 2.06306 0.00042 -0.00003 0.00108 0.00104 2.06410 R35 2.06060 0.00022 0.00001 0.00071 0.00072 2.06132 R36 2.05022 0.00027 -0.00003 -0.00183 -0.00189 2.04833 R37 4.49368 -0.00017 -0.00046 -0.02909 -0.02948 4.46420 R38 3.62240 -0.00280 -0.00471 -0.06979 -0.07415 3.54825 R39 5.20736 -0.00129 0.00160 -0.03564 -0.03431 5.17305 R40 5.17888 0.00178 -0.00079 -0.02888 -0.02967 5.14921 R41 2.12016 0.00164 -0.00070 0.00423 0.00396 2.12412 R42 2.10013 -0.00035 -0.00019 -0.00276 -0.00295 2.09718 R43 2.55751 0.00173 -0.00002 0.00601 0.00607 2.56358 R44 2.92204 0.00071 -0.00121 -0.00415 -0.00535 2.91669 R45 2.06868 -0.00005 -0.00005 -0.00048 -0.00054 2.06815 R46 2.07367 0.00000 0.00007 0.00045 0.00052 2.07420 R47 2.88928 0.00142 -0.00029 0.00330 0.00301 2.89230 R48 2.07395 0.00017 -0.00001 0.00052 0.00052 2.07446 R49 2.07592 -0.00017 -0.00003 -0.00072 -0.00075 2.07517 R50 2.89729 0.00010 0.00005 0.00070 0.00075 2.89803 R51 2.07460 0.00000 0.00000 0.00003 0.00004 2.07464 R52 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 R53 2.89688 0.00012 -0.00002 0.00028 0.00025 2.89714 R54 2.07286 0.00002 0.00000 0.00004 0.00004 2.07290 R55 2.07292 0.00000 0.00000 0.00001 0.00001 2.07293 R56 2.89456 0.00002 0.00000 0.00009 0.00009 2.89464 R57 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R58 2.06895 0.00001 0.00000 0.00003 0.00003 2.06898 R59 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A1 2.10510 0.00009 0.00020 0.00248 0.00265 2.10775 A2 2.00746 0.00023 -0.00027 0.00406 0.00366 2.01112 A3 1.98952 0.00014 -0.00019 -0.00233 -0.00258 1.98694 A4 1.88280 0.00006 -0.00019 -0.00214 -0.00232 1.88048 A5 1.72008 -0.00020 -0.00002 -0.00552 -0.00553 1.71455 A6 2.01243 0.00011 -0.00006 0.00624 0.00608 2.01851 A7 2.12036 -0.00010 -0.00014 -0.00393 -0.00408 2.11628 A8 1.99802 -0.00026 -0.00002 -0.00770 -0.00771 1.99031 A9 1.74641 -0.00048 0.00005 -0.00835 -0.00827 1.73814 A10 0.88976 0.00100 -0.00050 0.00358 0.00296 0.89273 A11 1.91205 -0.00048 0.00001 -0.00076 -0.00077 1.91128 A12 1.86250 0.00176 -0.00023 0.02464 0.02447 1.88697 A13 1.89992 -0.00024 0.00025 -0.00075 -0.00049 1.89943 A14 1.95630 -0.00022 -0.00014 -0.00089 -0.00126 1.95504 A15 1.93275 0.00044 -0.00010 -0.00321 -0.00334 1.92941 A16 1.89830 -0.00122 0.00022 -0.01815 -0.01795 1.88035 A17 1.87833 0.00031 -0.00014 0.00331 0.00313 1.88146 A18 1.87583 -0.00056 0.00015 -0.00208 -0.00194 1.87389 A19 1.99475 0.00037 -0.00013 -0.00110 -0.00118 1.99357 A20 1.87713 -0.00019 -0.00002 -0.00095 -0.00095 1.87619 A21 1.89970 -0.00041 0.00012 -0.00171 -0.00159 1.89811 A22 1.93394 0.00045 0.00003 0.00256 0.00256 1.93650 A23 1.92245 -0.00008 -0.00020 -0.00473 -0.00491 1.91754 A24 1.94203 0.00004 -0.00005 -0.00083 -0.00087 1.94116 A25 1.91533 0.00003 -0.00006 0.00185 0.00175 1.91708 A26 1.90450 -0.00001 0.00006 0.00088 0.00095 1.90545 A27 1.94049 0.00018 -0.00008 -0.00004 -0.00011 1.94038 A28 1.85367 -0.00008 0.00004 -0.00176 -0.00173 1.85194 A29 1.90638 -0.00017 0.00010 -0.00019 -0.00008 1.90630 A30 1.88203 -0.00027 0.00017 -0.00262 -0.00244 1.87959 A31 1.97707 0.00112 -0.00015 0.00690 0.00674 1.98381 A32 1.93261 -0.00005 -0.00008 0.00038 0.00029 1.93290 A33 1.87927 -0.00060 0.00009 -0.00523 -0.00514 1.87413 A34 1.88837 0.00000 0.00004 -0.00133 -0.00130 1.88708 A35 1.90174 -0.00025 -0.00006 0.00135 0.00127 1.90301 A36 1.88521 0.00016 0.00002 0.00066 0.00068 1.88589 A37 1.94458 0.00033 0.00001 0.00264 0.00263 1.94721 A38 1.92585 -0.00065 -0.00004 -0.00400 -0.00400 1.92185 A39 1.88728 -0.00015 -0.00006 -0.00065 -0.00071 1.88658 A40 1.90868 -0.00016 0.00008 -0.00066 -0.00057 1.90811 A41 1.91140 0.00047 -0.00002 0.00201 0.00196 1.91336 A42 2.05444 0.00022 0.00011 -0.00090 -0.00082 2.05362 A43 2.01782 0.00029 -0.00042 -0.00133 -0.00176 2.01606 A44 1.91051 -0.00044 -0.00005 -0.00177 -0.00185 1.90865 A45 1.86377 0.00152 -0.00019 0.02439 0.02427 1.88804 A46 1.89541 -0.00005 0.00026 0.00064 0.00090 1.89631 A47 1.95551 -0.00013 -0.00008 0.00113 0.00082 1.95634 A48 1.93688 0.00027 -0.00018 -0.00582 -0.00603 1.93085 A49 1.89948 -0.00113 0.00025 -0.01749 -0.01727 1.88221 A50 1.99301 0.00033 -0.00010 0.00134 0.00129 1.99430 A51 1.89957 -0.00038 0.00006 -0.00320 -0.00315 1.89642 A52 1.93372 0.00044 0.00002 0.00283 0.00282 1.93654 A53 1.88127 0.00027 -0.00011 0.00174 0.00159 1.88287 A54 1.87639 -0.00049 0.00016 -0.00199 -0.00185 1.87454 A55 1.87581 -0.00020 -0.00003 -0.00083 -0.00083 1.87499 A56 1.92213 -0.00016 -0.00013 -0.00396 -0.00407 1.91806 A57 1.87915 -0.00015 0.00013 -0.00201 -0.00188 1.87728 A58 1.98109 0.00071 -0.00011 0.00451 0.00439 1.98547 A59 1.93149 0.00008 -0.00011 0.00096 0.00084 1.93233 A60 1.87898 -0.00046 0.00008 -0.00433 -0.00425 1.87473 A61 1.88919 -0.00011 0.00013 -0.00141 -0.00129 1.88790 A62 1.90109 -0.00012 -0.00009 0.00181 0.00171 1.90280 A63 1.89111 0.00003 0.00003 -0.00162 -0.00158 1.88954 A64 1.94393 0.00021 0.00002 0.00206 0.00207 1.94601 A65 1.91448 -0.00032 -0.00006 0.00106 0.00099 1.91547 A66 1.88997 -0.00007 -0.00003 -0.00077 -0.00079 1.88918 A67 1.91335 -0.00033 0.00006 -0.00229 -0.00218 1.91116 A68 1.91061 0.00046 -0.00003 0.00143 0.00136 1.91197 A69 2.03907 -0.00013 -0.00024 -0.00467 -0.00489 2.03418 A70 0.82320 0.00068 -0.00146 0.00121 -0.00055 0.82265 A71 1.05405 0.00012 -0.00010 0.00209 0.00199 1.05603 A72 2.12874 -0.00160 -0.00094 -0.01738 -0.01831 2.11043 A73 2.27449 0.00002 -0.00009 -0.00052 -0.00064 2.27384 A74 1.24247 0.00080 -0.00020 0.00430 0.00410 1.24657 A75 1.53102 0.00062 -0.00208 -0.00940 -0.01149 1.51953 A76 1.11887 -0.00180 -0.00050 -0.01723 -0.01762 1.10125 A77 2.88235 -0.00034 -0.00006 -0.00526 -0.00536 2.87699 A78 2.07440 -0.00135 -0.00145 -0.01742 -0.01887 2.05553 A79 2.14815 -0.00043 0.00017 0.00013 0.00032 2.14847 A80 1.83002 -0.00063 0.00049 -0.00541 -0.00541 1.82461 A81 1.88948 0.00067 -0.00453 -0.01954 -0.02406 1.86541 A82 1.86175 -0.00030 0.00249 0.01600 0.01840 1.88015 A83 1.98085 -0.00144 0.00093 -0.00887 -0.00813 1.97273 A84 1.87602 0.00165 0.00097 0.01800 0.01899 1.89500 A85 2.01341 0.00002 0.00002 0.00050 0.00044 2.01385 A86 1.23668 0.00051 0.00030 0.01132 0.01164 1.24832 A87 1.30375 0.00036 0.00029 0.00620 0.00649 1.31023 A88 1.22679 0.00066 0.00026 0.01163 0.01192 1.23871 A89 1.27475 0.00065 0.00027 0.01112 0.01142 1.28617 A90 0.99714 0.00024 0.00007 0.00098 0.00100 0.99815 A91 0.98643 0.00016 0.00012 0.00654 0.00664 0.99307 A92 1.93896 0.00055 0.00031 0.01124 0.01147 1.95043 A93 1.63439 0.00141 0.00037 0.01520 0.01558 1.64998 A94 2.53019 0.00009 0.00022 0.00260 0.00260 2.53279 A95 1.94780 0.00050 0.00025 0.00867 0.00885 1.95665 A96 2.57849 0.00101 0.00055 0.01733 0.01791 2.59640 A97 1.33078 0.00042 0.00022 0.00561 0.00580 1.33657 A98 0.99022 0.00029 0.00013 0.00248 0.00256 0.99278 A99 1.62461 0.00154 0.00039 0.01630 0.01674 1.64135 A100 2.71060 -0.00002 0.00064 -0.00024 0.00006 2.71066 A101 1.30427 0.00068 0.00029 0.01165 0.01197 1.31623 A102 1.72236 -0.00032 0.00036 -0.00360 -0.00335 1.71901 A103 1.90550 0.00002 0.00015 0.00259 0.00274 1.90824 A104 1.87950 0.00077 -0.00077 0.00512 0.00436 1.88386 A105 1.96846 0.00014 0.00012 0.00188 0.00200 1.97046 A106 1.86506 -0.00019 -0.00006 -0.00337 -0.00345 1.86162 A107 1.92214 -0.00009 0.00030 -0.00119 -0.00091 1.92124 A108 1.91986 -0.00064 0.00024 -0.00517 -0.00494 1.91492 A109 1.90567 -0.00010 -0.00003 0.00001 -0.00001 1.90566 A110 1.91090 -0.00013 0.00008 -0.00057 -0.00049 1.91041 A111 1.98313 0.00041 -0.00006 0.00171 0.00165 1.98478 A112 1.85218 0.00006 0.00001 -0.00029 -0.00028 1.85190 A113 1.90445 -0.00011 -0.00004 -0.00010 -0.00014 1.90431 A114 1.90295 -0.00015 0.00004 -0.00091 -0.00086 1.90209 A115 1.90792 -0.00015 0.00003 -0.00123 -0.00119 1.90672 A116 1.90663 -0.00008 -0.00001 -0.00014 -0.00016 1.90648 A117 1.98290 0.00026 -0.00006 0.00080 0.00073 1.98363 A118 1.85219 0.00006 -0.00001 0.00025 0.00025 1.85243 A119 1.90556 -0.00006 0.00005 -0.00020 -0.00015 1.90541 A120 1.90411 -0.00004 0.00000 0.00049 0.00049 1.90460 A121 1.90499 -0.00002 -0.00001 -0.00014 -0.00016 1.90484 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0.00003 -0.00035 -0.00347 -0.00382 3.13159 D207 3.13766 -0.00006 -0.00020 -0.00520 -0.00540 3.13226 D208 -1.12579 -0.00011 -0.00019 -0.00566 -0.00585 -1.13164 D209 1.00452 -0.00005 -0.00025 -0.00458 -0.00483 0.99969 D210 1.12188 0.00001 -0.00021 -0.00430 -0.00451 1.11736 D211 -3.14157 -0.00004 -0.00020 -0.00477 -0.00497 3.13664 D212 -1.01126 0.00002 -0.00026 -0.00369 -0.00395 -1.01521 D213 -1.00801 -0.00003 0.00008 -0.00095 -0.00086 -1.00887 D214 1.01002 -0.00004 0.00008 -0.00107 -0.00099 1.00903 D215 -3.14012 -0.00004 0.00009 -0.00109 -0.00100 -3.14112 D216 3.14074 0.00003 0.00005 0.00023 0.00028 3.14102 D217 -1.12442 0.00002 0.00004 0.00011 0.00015 -1.12427 D218 1.00863 0.00002 0.00005 0.00009 0.00014 1.00877 D219 1.12371 0.00001 0.00002 -0.00023 -0.00020 1.12351 D220 -3.14145 0.00000 0.00002 -0.00035 -0.00033 3.14140 D221 -1.00840 0.00000 0.00003 -0.00037 -0.00034 -1.00874 D222 3.14000 0.00000 -0.00002 -0.00053 -0.00055 3.13945 D223 -1.04676 0.00000 -0.00002 -0.00053 -0.00055 -1.04731 D224 1.04377 0.00000 -0.00002 -0.00057 -0.00058 1.04318 D225 1.01024 0.00000 -0.00001 -0.00059 -0.00060 1.00964 D226 3.10666 0.00000 -0.00001 -0.00059 -0.00061 3.10606 D227 -1.08599 -0.00001 -0.00001 -0.00063 -0.00064 -1.08663 D228 -1.01265 0.00000 0.00000 -0.00045 -0.00045 -1.01310 D229 1.08377 0.00000 0.00000 -0.00046 -0.00045 1.08332 D230 -3.10888 0.00000 0.00001 -0.00049 -0.00048 -3.10937 Item Value Threshold Converged? Maximum Force 0.005636 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.189587 0.001800 NO RMS Displacement 0.029333 0.001200 NO Predicted change in Energy=-9.827647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.512465 -0.026646 -0.256613 2 6 0 2.619256 -1.118672 -0.358295 3 6 0 3.905228 -0.609067 0.308455 4 1 0 3.747288 -0.617937 1.387993 5 1 0 4.696528 -1.330833 0.085878 6 6 0 4.315773 0.800394 -0.116502 7 1 0 4.569301 0.835215 -1.180095 8 6 0 2.833026 -1.448302 -1.852413 9 1 0 3.438379 -2.355583 -1.908834 10 1 0 3.360647 -0.671531 -2.399270 11 1 0 1.879776 -1.645258 -2.344922 12 6 0 2.124547 -2.387252 0.331606 13 1 0 2.890035 -3.157619 0.213061 14 1 0 1.201493 -2.754730 -0.118819 15 1 0 1.965020 -2.199523 1.387012 16 6 0 1.856979 1.477746 -0.460598 17 6 0 3.198776 1.789039 0.217552 18 1 0 3.038191 1.782602 1.296516 19 1 0 3.480077 2.807539 -0.065785 20 6 0 1.893430 1.762277 -1.978699 21 1 0 1.919090 2.846137 -2.110267 22 1 0 2.766414 1.353066 -2.479997 23 1 0 0.993692 1.381894 -2.464281 24 6 0 0.739236 2.321087 0.146523 25 1 0 0.977388 3.374361 -0.017680 26 1 0 -0.221535 2.110688 -0.325178 27 1 0 0.670944 2.127193 1.210782 28 8 0 0.394148 -0.374740 -0.640492 29 1 0 -0.409141 -0.705188 1.024174 30 6 0 -0.004557 -0.553640 2.061864 31 1 0 -0.017887 -1.565826 2.516739 32 8 0 1.247403 -0.049001 1.926730 33 1 0 5.223604 1.087616 0.421389 34 6 0 -1.000199 0.342903 2.828106 35 1 0 -0.972516 1.354198 2.410659 36 1 0 -0.654060 0.421565 3.866742 37 6 0 -2.431719 -0.197959 2.800458 38 1 0 -2.785507 -0.229376 1.761747 39 1 0 -2.437105 -1.237040 3.155680 40 6 0 -3.417338 0.621986 3.641940 41 1 0 -3.070663 0.646851 4.683321 42 1 0 -3.411482 1.663158 3.293429 43 6 0 -4.853512 0.087008 3.602035 44 1 0 -5.199547 0.062945 2.561392 45 1 0 -4.860056 -0.953290 3.949939 46 6 0 -5.831751 0.911632 4.444287 47 1 0 -6.845827 0.504866 4.392141 48 1 0 -5.532315 0.924520 5.497320 49 1 0 -5.871570 1.949792 4.098812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.558155 0.000000 3 C 2.526625 1.535570 0.000000 4 H 2.837038 2.138390 1.091067 0.000000 5 H 3.457811 2.134797 1.093910 1.762038 0.000000 6 C 2.926117 2.572828 1.528305 2.144375 2.174410 7 H 3.307548 2.880227 2.177780 3.063076 2.512099 8 C 2.512283 1.544909 2.554072 3.467797 2.691359 9 H 3.444260 2.145946 2.860880 3.739507 2.571367 10 H 2.902177 2.217020 2.762652 3.807326 2.897451 11 H 2.667557 2.184219 3.495219 4.298563 3.733865 12 C 2.508606 1.526432 2.516605 2.622921 2.791324 13 H 3.452722 2.134731 2.744965 2.926659 2.572302 14 H 2.749206 2.178093 3.478019 3.649306 3.779504 15 H 2.761830 2.154614 2.730795 2.382833 3.147810 16 C 1.556758 2.707936 3.023501 3.373787 4.031102 17 C 2.522933 3.020302 2.501650 2.732093 3.463264 18 H 2.830800 3.366198 2.729121 2.504750 3.729503 19 H 3.455505 4.030100 3.463237 3.730785 4.316118 20 C 2.512162 3.384139 3.860269 4.520710 4.656948 21 H 3.443001 4.390825 4.661909 5.251660 5.475791 22 H 2.901626 3.260792 3.594764 4.450653 4.184778 23 H 2.669627 3.651091 4.486539 5.140198 5.251018 24 C 2.504447 3.952374 4.316889 4.384915 5.385197 25 H 3.451122 4.795737 4.954424 5.058330 5.998464 26 H 2.753117 4.301157 4.982844 5.111937 6.016674 27 H 2.738690 4.097994 4.331502 4.126867 5.424819 28 O 1.232544 2.363086 3.644598 3.926505 4.466788 29 H 2.406949 3.354606 4.374389 4.173233 5.228736 30 C 2.820357 3.613976 4.285316 3.812423 5.158366 31 H 3.521723 3.926867 4.602471 4.043402 5.309426 32 O 2.199487 2.871848 3.161728 2.619799 4.114400 33 H 3.933678 3.501177 2.151652 2.454128 2.497854 34 C 3.995690 5.038830 5.596259 5.053293 6.540176 35 H 3.898230 5.165560 5.662690 5.216484 6.689697 36 H 4.679399 5.562181 5.874583 5.157191 6.781933 37 C 4.993157 6.028083 6.821730 6.352288 7.711306 38 H 4.752625 5.873406 6.857271 6.555004 7.746134 39 H 5.357975 6.158638 6.980418 6.461789 7.766672 40 C 6.318417 7.447969 8.139263 7.612460 9.071598 41 H 6.772120 7.804495 8.329457 7.677456 9.239965 42 H 6.301070 7.579147 8.222368 7.751262 9.219120 43 C 7.444981 8.542841 9.383375 8.909135 10.275061 44 H 7.280130 8.429382 9.403418 9.049106 10.295780 45 H 7.691734 8.632980 9.497847 8.986790 10.315124 46 C 8.770196 9.930078 10.687676 10.170472 11.613313 47 H 9.578855 10.714024 11.554330 11.067957 12.455506 48 H 9.145566 10.242606 10.878577 10.265319 11.789807 49 H 8.797727 10.068535 10.793533 10.318149 11.770761 6 7 8 9 10 6 C 0.000000 7 H 1.093947 0.000000 8 C 3.204460 2.946373 0.000000 9 H 3.733961 3.462837 1.092151 0.000000 10 H 2.879212 2.284188 1.086651 1.755734 0.000000 11 H 4.108668 3.839676 1.090891 1.767478 1.773154 12 C 3.894016 4.318143 2.480627 2.597447 3.453886 13 H 4.219859 4.550115 2.681641 2.333748 3.636809 14 H 4.726273 5.035489 2.715512 2.892600 3.768570 15 H 4.097084 4.752048 3.436807 3.613550 4.314912 16 C 2.573495 2.878752 3.384017 4.392337 3.261726 17 C 1.528625 2.177507 3.859910 4.664421 3.595603 18 H 2.143261 3.061934 4.516258 5.249666 4.448098 19 H 2.174762 2.513594 4.660783 5.482371 4.190864 20 C 3.203240 2.942363 3.347627 4.398695 2.872808 21 H 3.728841 3.454366 4.398178 5.422795 3.812557 22 H 2.879596 2.282173 2.871578 3.812065 2.111544 23 H 4.109311 3.838356 3.430385 4.500417 3.134207 24 C 3.895293 4.317074 4.752683 5.777639 4.723200 25 H 4.216620 4.549759 5.483404 6.516532 5.265086 26 H 4.727323 5.030887 4.932464 5.987529 4.987446 27 H 4.099616 4.752124 5.180919 6.122579 5.300927 28 O 4.127306 4.380305 2.927356 3.847047 3.461431 29 H 5.088490 5.658315 4.397570 5.111727 5.092387 30 C 5.024335 5.775759 4.916693 5.555830 5.589295 31 H 5.595852 6.361908 5.218334 5.670554 6.031699 32 O 3.783010 4.633488 4.330608 4.983196 4.854649 33 H 1.093609 1.748306 4.161241 4.524665 3.810686 34 C 6.094225 6.879490 6.309461 7.030036 6.882697 35 H 5.887210 6.623790 6.364742 7.202533 6.783457 36 H 6.380359 7.274969 6.954488 7.603807 7.521678 37 C 7.418492 8.119516 7.136534 7.828846 7.798266 38 H 7.417306 7.992559 6.790865 7.531977 7.435373 39 H 7.775582 8.496053 7.273233 7.837203 8.049298 40 C 8.599926 9.331875 8.575609 9.310095 9.171177 41 H 8.810296 9.632455 9.053123 9.738519 9.657276 42 H 8.490139 9.186447 8.669184 9.493915 9.149826 43 C 9.920294 10.593299 9.549400 10.251409 10.201149 44 H 9.912430 10.489305 9.289122 10.022274 9.920915 45 H 10.188581 10.882499 9.648618 10.254544 10.390948 46 C 11.125890 11.824610 10.967957 11.703510 11.568961 47 H 12.041450 12.706852 11.682873 12.395537 12.315814 48 H 11.336457 12.109439 11.385420 12.086503 11.999512 49 H 11.084762 11.752486 11.078543 11.887103 11.590092 11 12 13 14 15 11 H 0.000000 12 C 2.788238 0.000000 13 H 3.138652 1.092471 0.000000 14 H 2.578087 1.090849 1.767382 0.000000 15 H 3.773832 1.083777 1.775321 1.777289 0.000000 16 C 3.647513 3.954413 4.796627 4.296548 4.116751 17 C 4.483350 4.313744 4.956286 4.974749 4.335715 18 H 5.133441 4.376468 5.059803 5.095489 4.125191 19 H 5.251936 5.383422 6.000751 6.011123 5.429244 20 C 3.427185 4.754946 5.477445 4.933688 5.198942 21 H 4.497692 5.778695 6.510428 5.987530 6.139361 22 H 3.129588 4.723038 5.254914 4.989802 5.311957 23 H 3.156428 4.827243 5.601023 4.759835 5.348129 24 C 4.820791 4.911395 5.886135 5.103725 4.845336 25 H 5.605973 5.885079 6.810156 6.134020 5.832389 26 H 4.754156 5.115362 6.142201 5.073449 5.127430 27 H 5.323127 4.823496 5.817993 5.087483 4.519531 28 O 2.593528 2.826563 3.834373 2.566768 3.147736 29 H 4.180153 3.119064 4.190094 2.846260 2.828662 30 C 4.915496 3.299849 4.310156 3.324865 2.653976 31 H 5.219500 3.168527 4.036923 3.137920 2.368496 32 O 4.603796 2.963311 3.911318 3.392247 2.330453 33 H 5.128574 4.656922 4.848811 5.588634 4.728222 34 C 6.245579 4.842550 5.850303 4.809069 4.163317 35 H 6.304590 5.283247 6.332869 5.292245 4.722912 36 H 7.019747 5.301631 6.222584 5.423709 4.458558 37 C 6.867212 5.625637 6.616289 5.315965 5.033429 38 H 6.374506 5.550708 6.571516 5.080365 5.156493 39 H 7.004194 5.486989 6.381697 5.124951 4.840792 40 C 8.309172 7.122240 8.113297 6.846833 6.481928 41 H 8.897011 7.425187 8.365832 7.272043 6.657747 42 H 8.410352 7.471668 8.511033 7.241595 6.889231 43 C 9.149000 8.093884 9.054020 7.653973 7.525086 44 H 8.781042 8.038517 9.018206 7.489735 7.604535 45 H 9.248212 7.995827 8.881849 7.519464 7.396171 46 C 10.587667 9.544603 10.513403 9.150446 8.933972 47 H 11.231527 10.262548 11.210064 9.784328 9.694099 48 H 11.092503 9.812235 10.748174 9.509052 9.102984 49 H 10.701844 9.845794 10.860499 9.484153 9.272692 16 17 18 19 20 16 C 0.000000 17 C 1.535321 0.000000 18 H 2.139077 1.090868 0.000000 19 H 2.135105 1.093961 1.761143 0.000000 20 C 1.544965 2.555027 3.469571 2.696157 0.000000 21 H 2.144239 2.858984 3.740276 2.572562 1.092118 22 H 2.218241 2.766547 3.810567 2.907443 1.086672 23 H 2.183850 3.495768 4.299319 3.737293 1.090876 24 C 1.526162 2.517430 2.626336 2.791759 2.482136 25 H 2.137055 2.739187 2.916800 2.566526 2.698804 26 H 2.176965 3.478008 3.655591 3.775555 2.707138 27 H 2.149877 2.736930 2.393732 3.159703 3.435174 28 O 2.367265 3.644739 3.923912 4.469916 2.933511 29 H 3.479231 4.459695 4.259973 5.352876 4.517462 30 C 3.735594 4.376183 3.911790 5.288392 5.029113 31 H 4.652202 5.185394 4.694734 6.166969 5.910868 32 O 2.898599 3.179236 2.637965 4.137001 4.353212 33 H 3.502038 2.152550 2.454563 2.497070 4.160007 34 C 4.501879 5.151476 4.552702 5.875536 5.787321 35 H 4.033041 4.732704 4.184569 5.298166 5.258007 36 H 5.113385 5.480048 4.700128 6.184556 6.515857 37 C 5.642287 6.505540 6.008692 7.224798 6.737194 38 H 5.422708 6.501553 6.178994 7.198630 6.312691 39 H 6.235919 7.039383 6.523312 7.858086 7.356037 40 C 6.736584 7.540651 6.965766 8.130080 7.816399 41 H 7.171607 7.781617 7.076615 8.374651 8.382655 42 H 6.471768 7.291939 6.752793 7.751614 7.479789 43 C 7.966796 8.898932 8.394608 9.502784 8.914726 44 H 7.805681 8.888466 8.509845 9.474742 8.591302 45 H 8.395316 9.294937 8.769724 9.991381 9.387897 46 C 9.137558 10.009274 9.452139 10.518810 10.082498 47 H 10.011713 10.953098 10.435963 11.480406 10.887759 48 H 9.508129 10.239888 9.583143 10.757189 10.570449 49 H 8.985629 9.867178 9.341556 10.272921 9.862379 21 22 23 24 25 21 H 0.000000 22 H 1.756110 0.000000 23 H 1.767964 1.773027 0.000000 24 C 2.600160 3.456172 2.786240 0.000000 25 H 2.354727 3.653663 3.155321 1.092275 0.000000 26 H 2.882655 3.760994 2.565868 1.090803 1.768853 27 H 3.619960 4.314176 3.763738 1.083930 1.777204 28 O 3.854833 3.463632 2.602196 2.829482 3.844974 29 H 5.278001 5.157498 4.300369 3.353712 4.432905 30 C 5.715381 5.651753 5.022826 3.533528 4.551693 31 H 6.680305 6.421809 5.875619 4.615111 5.640860 32 O 5.013016 4.867487 4.625236 3.007439 3.946270 33 H 4.519014 3.811337 5.128923 4.659030 4.842761 34 C 6.259070 6.586636 5.750171 3.758954 4.604247 35 H 5.570102 6.156145 5.256594 2.998547 3.712144 36 H 6.944370 7.269693 6.612047 4.403349 5.144838 37 C 7.232654 7.570303 6.476639 4.841893 5.685542 38 H 6.825284 7.163823 5.893882 4.640865 5.505694 39 H 7.961091 8.096056 7.086123 5.639543 6.556981 40 C 8.155501 8.732204 7.571036 5.690518 6.346811 41 H 8.711333 9.267327 8.255149 6.156373 6.776831 42 H 7.682081 8.461383 7.255059 5.250176 5.757937 43 C 9.279619 9.831444 8.524477 6.943379 7.609759 44 H 8.957988 9.515070 8.084134 6.797055 7.468040 45 H 9.854875 10.238477 8.992311 7.519281 8.279270 46 C 10.333442 11.048486 9.722969 7.977169 8.505208 47 H 11.161838 11.846557 10.451687 8.880153 9.427790 48 H 10.820879 11.519121 10.304613 8.361446 8.876553 49 H 10.002524 10.874355 9.514648 7.711110 8.116843 26 27 28 29 30 26 H 0.000000 27 H 1.776504 0.000000 28 O 2.579892 3.124659 0.000000 29 H 3.128116 3.037069 1.877653 0.000000 30 C 3.583810 2.892664 2.737462 1.124035 0.000000 31 H 4.651314 3.977235 3.399494 1.766784 1.109779 32 O 3.448641 2.362352 2.724844 1.997330 1.356586 33 H 5.590490 4.736093 5.156523 5.941828 5.720013 34 C 3.697916 2.931237 3.806624 2.168413 1.543444 35 H 2.936164 2.176738 3.763843 2.545742 2.167590 36 H 4.540089 3.423292 4.695529 3.067531 2.151851 37 C 4.470388 4.190456 4.456110 2.739213 2.561864 38 H 4.050323 4.219483 3.987742 2.533284 2.815831 39 H 5.313418 4.976009 4.813572 2.989786 2.753318 40 C 5.307299 4.989011 5.818944 4.202778 3.940281 41 H 5.945201 5.315032 6.433626 4.722400 4.208827 42 H 4.844622 4.606403 5.840512 4.446643 4.247127 43 C 6.401055 6.356104 6.763888 5.198593 5.127857 44 H 6.107876 6.367726 6.460113 5.089308 5.255248 45 H 7.012879 6.898139 7.000959 5.332194 5.224980 46 C 7.460568 7.363301 8.140734 6.611806 6.463680 47 H 8.289331 8.321949 8.861057 7.364670 7.304355 48 H 7.969496 7.635526 8.630398 6.993704 6.674086 49 H 7.177777 7.153788 8.192904 6.807382 6.696131 31 32 33 34 35 31 H 0.000000 32 O 2.061511 0.000000 33 H 6.237345 4.400923 0.000000 34 C 2.169132 2.453117 6.714359 0.000000 35 H 3.073940 2.670430 6.513076 1.094416 0.000000 36 H 2.485346 2.756926 6.845510 1.097618 1.758236 37 C 2.788932 3.784380 8.118907 1.530537 2.165735 38 H 3.164780 4.040312 8.226597 2.156838 2.493137 39 H 2.523680 4.061694 8.459719 2.160607 3.068321 40 C 4.196292 5.015175 9.233344 2.565691 2.833609 41 H 4.348501 5.169981 9.335588 2.796610 3.172941 42 H 4.748271 5.148259 9.118365 2.788169 2.612144 43 C 5.224269 6.328215 10.614424 3.938587 4.252914 44 H 5.431803 6.479082 10.689792 4.217112 4.422426 45 H 5.086832 6.497089 10.876404 4.223401 4.775652 46 C 6.607137 7.574651 11.765864 5.126343 5.286178 47 H 7.377375 8.478526 12.719184 6.053412 6.256470 48 H 6.744969 7.724082 11.894599 5.291791 5.523031 49 H 7.009146 7.706679 11.720481 5.284604 5.215873 36 37 38 39 40 36 H 0.000000 37 C 2.163525 0.000000 38 H 3.065583 1.097759 0.000000 39 H 2.536894 1.098135 1.754942 0.000000 40 C 2.779642 1.533573 2.158507 2.157147 0.000000 41 H 2.560767 2.160353 3.063443 2.506816 1.097850 42 H 3.077925 2.160258 2.513877 3.062602 1.097968 43 C 4.221065 2.566868 2.786288 2.791300 1.533098 44 H 4.742784 2.790358 2.559780 3.110341 2.157865 45 H 4.425783 2.790815 3.100965 2.565551 2.158192 46 C 5.232802 3.936189 4.216340 4.219113 2.560673 47 H 6.214577 4.744657 4.893289 4.898969 3.511560 48 H 5.168087 4.259897 4.778173 4.442515 2.829680 49 H 5.441668 4.258067 4.442345 4.779220 2.827553 41 42 43 44 45 41 H 0.000000 42 H 1.755232 0.000000 43 C 2.158970 2.158458 0.000000 44 H 3.061973 2.508732 1.096931 0.000000 45 H 2.510025 3.061891 1.096950 1.753867 0.000000 46 C 2.784036 2.783338 1.531779 2.159918 2.160209 47 H 3.789038 3.787286 2.183619 2.501434 2.503008 48 H 2.607571 3.146531 2.180437 3.077778 2.524380 49 H 3.143944 2.604388 2.180182 2.524968 3.077858 46 47 48 49 46 C 0.000000 47 H 1.093859 0.000000 48 H 1.094855 1.767158 0.000000 49 H 1.094858 1.767209 1.766947 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8112529 0.1648959 0.1560039 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1496.9067115907 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02045 SCF Done: E(RB3LYP) = -795.598386651 A.U. after 12 cycles Convg = 0.4689D-08 -V/T = 2.0048 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001366597 -0.000535978 0.003779547 2 6 0.001414655 0.000493867 -0.000535872 3 6 -0.001066327 0.000392612 0.000426188 4 1 0.000294330 -0.000418991 0.001114051 5 1 0.000019879 0.000004541 -0.000212360 6 6 -0.000032847 0.000017891 -0.000148905 7 1 -0.000059844 -0.000083436 -0.000221988 8 6 -0.000784989 0.001339950 -0.000003851 9 1 -0.000115056 0.000177215 0.000078116 10 1 0.000079413 0.001715108 -0.000592268 11 1 -0.000127978 -0.000046552 -0.000133562 12 6 -0.000886334 -0.000823555 0.000153200 13 1 -0.000108963 0.000108671 0.000126204 14 1 0.000022988 0.000024251 0.000015606 15 1 -0.000549721 -0.000743275 0.002272213 16 6 0.000619438 0.000288384 0.000049120 17 6 -0.000476356 -0.000837164 0.000467326 18 1 -0.000233265 0.000634628 0.001363689 19 1 -0.000005895 -0.000042276 -0.000239103 20 6 -0.000026727 -0.001575275 0.000359922 21 1 -0.000032595 -0.000203356 0.000060141 22 1 0.001066719 -0.001361673 -0.000437140 23 1 -0.000152884 -0.000005851 -0.000120488 24 6 -0.000703786 -0.000398661 0.000318184 25 1 0.000025645 -0.000002688 -0.000000886 26 1 -0.000051200 0.000003118 -0.000047056 27 1 -0.000743085 0.000464785 0.001802699 28 8 -0.003191219 -0.001209666 0.000815161 29 1 -0.003439455 -0.000790359 -0.003325716 30 6 0.001088910 0.004234565 0.000124845 31 1 0.001784113 -0.000993072 -0.001742927 32 8 0.005152270 0.000345486 -0.005786832 33 1 0.000027377 0.000067302 -0.000020690 34 6 0.001264134 -0.000164427 0.000434597 35 1 -0.000489952 -0.000112206 -0.000242724 36 1 -0.000301809 0.000376121 -0.000067251 37 6 -0.000867139 -0.000289783 0.000172117 38 1 -0.000064282 -0.000066462 -0.000008795 39 1 0.000087447 0.000017146 0.000046877 40 6 0.000116440 0.000081702 -0.000157477 41 1 0.000018771 -0.000046176 0.000016549 42 1 -0.000005953 -0.000007752 0.000027063 43 6 -0.000013183 -0.000067514 -0.000003615 44 1 -0.000012583 0.000002122 0.000007553 45 1 0.000027033 0.000013231 0.000001443 46 6 0.000032905 0.000034141 0.000000770 47 1 0.000019289 -0.000006303 -0.000008384 48 1 -0.000002483 -0.000004567 0.000008706 49 1 0.000017557 0.000000183 0.000016000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786832 RMS 0.001093267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002276135 RMS 0.000543829 Search for a local minimum. Step number 6 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -7.24D-04 DEPred=-9.83D-04 R= 7.37D-01 SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.4000D+00 9.2246D-01 Trust test= 7.37D-01 RLast= 3.07D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00213 0.00230 0.00239 0.00258 0.00329 Eigenvalues --- 0.00347 0.00440 0.00604 0.00690 0.00820 Eigenvalues --- 0.00857 0.01086 0.01155 0.01549 0.01871 Eigenvalues --- 0.01941 0.02102 0.02203 0.02412 0.02524 Eigenvalues --- 0.02774 0.02881 0.03023 0.03237 0.03400 Eigenvalues --- 0.03414 0.03433 0.03436 0.03443 0.03592 Eigenvalues --- 0.03979 0.04009 0.04241 0.04517 0.04616 Eigenvalues --- 0.04722 0.04782 0.04790 0.04818 0.04868 Eigenvalues --- 0.05014 0.05147 0.05171 0.05208 0.05387 Eigenvalues --- 0.05447 0.05489 0.05582 0.05791 0.05804 Eigenvalues --- 0.05912 0.05985 0.06102 0.06352 0.06572 Eigenvalues --- 0.06656 0.07188 0.07354 0.07728 0.07898 Eigenvalues --- 0.08164 0.08450 0.08523 0.08525 0.08638 Eigenvalues --- 0.08860 0.09038 0.09839 0.10412 0.10941 Eigenvalues --- 0.11080 0.11315 0.11346 0.11733 0.12291 Eigenvalues --- 0.12340 0.12340 0.13123 0.14764 0.15413 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16135 0.18060 Eigenvalues --- 0.21448 0.21906 0.21912 0.21947 0.22093 Eigenvalues --- 0.22366 0.23492 0.24685 0.24728 0.25517 Eigenvalues --- 0.26206 0.26708 0.27376 0.27478 0.27875 Eigenvalues --- 0.28181 0.28217 0.28512 0.29144 0.29268 Eigenvalues --- 0.29662 0.29933 0.31030 0.31828 0.32428 Eigenvalues --- 0.33367 0.33920 0.33925 0.34029 0.34030 Eigenvalues --- 0.34055 0.34078 0.34141 0.34260 0.34260 Eigenvalues --- 0.34266 0.34300 0.34368 0.34378 0.34525 Eigenvalues --- 0.34603 0.34621 0.34735 0.34779 0.34899 Eigenvalues --- 0.34921 0.34981 0.35364 0.35454 0.36875 Eigenvalues --- 0.832331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.19731367D-04. DIIS coeffs: 0.87365 0.12635 Iteration 1 RMS(Cart)= 0.03986725 RMS(Int)= 0.00072283 Iteration 2 RMS(Cart)= 0.00121130 RMS(Int)= 0.00004168 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00004168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94449 -0.00216 -0.00096 -0.00129 -0.00231 2.94218 R2 2.94185 -0.00224 -0.00078 -0.00328 -0.00411 2.93774 R3 2.32917 0.00206 -0.00119 0.00855 0.00727 2.33644 R4 4.54847 0.00053 0.00695 -0.04055 -0.03350 4.51497 R5 5.32970 -0.00175 0.00165 -0.04987 -0.04821 5.28149 R6 4.15643 -0.00167 0.00293 -0.05459 -0.05159 4.10484 R7 2.90181 -0.00043 -0.00034 0.00092 0.00048 2.90229 R8 2.91946 -0.00018 -0.00043 0.00234 0.00191 2.92137 R9 2.88454 0.00143 0.00023 0.00236 0.00258 2.88712 R10 2.06182 0.00007 0.00028 -0.00152 -0.00134 2.06048 R11 2.06719 0.00006 0.00002 0.00014 0.00016 2.06735 R12 2.88808 -0.00071 -0.00016 -0.00009 -0.00030 2.88778 R13 4.95070 -0.00015 0.00401 -0.04759 -0.04349 4.90722 R14 2.06726 0.00020 0.00006 0.00009 0.00015 2.06741 R15 2.88868 -0.00070 -0.00018 -0.00005 -0.00030 2.88838 R16 2.06662 0.00003 0.00002 -0.00004 -0.00002 2.06660 R17 2.06387 -0.00022 -0.00006 -0.00009 -0.00015 2.06372 R18 2.05347 0.00156 0.00062 -0.00018 0.00044 2.05392 R19 2.06148 0.00018 0.00003 0.00027 0.00030 2.06179 R20 2.06447 -0.00017 0.00001 -0.00048 -0.00047 2.06400 R21 2.06141 -0.00003 -0.00009 0.00011 0.00002 2.06143 R22 2.04804 0.00049 0.00028 0.00132 0.00163 2.04967 R23 5.01529 -0.00019 0.00086 -0.00553 -0.00464 5.01065 R24 4.40392 -0.00031 0.00199 -0.00519 -0.00320 4.40072 R25 2.90134 -0.00032 -0.00044 0.00175 0.00121 2.90255 R26 2.91956 -0.00043 -0.00020 0.00024 0.00004 2.91960 R27 2.88403 0.00105 0.00004 0.00187 0.00185 2.88588 R28 2.06144 0.00010 0.00016 -0.00021 -0.00009 2.06135 R29 2.06729 0.00002 0.00004 -0.00006 -0.00002 2.06727 R30 4.98503 -0.00045 0.00477 -0.05798 -0.05311 4.93192 R31 2.06380 -0.00021 -0.00009 0.00011 0.00002 2.06382 R32 2.05351 0.00157 0.00054 -0.00004 0.00050 2.05401 R33 2.06146 0.00018 -0.00003 0.00056 0.00052 2.06198 R34 2.06410 0.00000 -0.00013 0.00066 0.00053 2.06463 R35 2.06132 0.00006 -0.00009 0.00049 0.00040 2.06172 R36 2.04833 0.00043 0.00024 0.00075 0.00100 2.04934 R37 4.46420 -0.00040 0.00372 -0.01542 -0.01166 4.45254 R38 3.54825 -0.00127 0.00937 -0.05987 -0.05052 3.49773 R39 5.17305 -0.00094 0.00433 -0.05285 -0.04851 5.12455 R40 5.14921 0.00080 0.00375 -0.03845 -0.03462 5.11459 R41 2.12412 0.00228 -0.00050 0.00786 0.00725 2.13137 R42 2.09718 0.00017 0.00037 0.00002 0.00039 2.09757 R43 2.56358 0.00096 -0.00077 0.00639 0.00547 2.56904 R44 2.91669 0.00009 0.00068 -0.00137 -0.00070 2.91599 R45 2.06815 -0.00002 0.00007 -0.00021 -0.00014 2.06801 R46 2.07420 -0.00013 -0.00007 -0.00032 -0.00039 2.07381 R47 2.89230 0.00075 -0.00038 0.00557 0.00519 2.89749 R48 2.07446 0.00003 -0.00007 0.00025 0.00018 2.07464 R49 2.07517 0.00000 0.00009 -0.00032 -0.00023 2.07495 R50 2.89803 -0.00018 -0.00009 -0.00026 -0.00035 2.89768 R51 2.07464 0.00002 0.00000 0.00001 0.00001 2.07465 R52 2.07486 -0.00002 0.00000 -0.00006 -0.00006 2.07480 R53 2.89714 -0.00004 -0.00003 0.00008 0.00005 2.89718 R54 2.07290 0.00000 0.00000 0.00002 0.00002 2.07292 R55 2.07293 -0.00001 0.00000 -0.00003 -0.00003 2.07290 R56 2.89464 -0.00002 -0.00001 0.00000 -0.00002 2.89463 R57 2.06709 -0.00001 0.00000 -0.00003 -0.00003 2.06706 R58 2.06898 0.00000 0.00000 0.00003 0.00003 2.06900 R59 2.06898 0.00000 0.00000 -0.00001 -0.00001 2.06898 A1 2.10775 -0.00062 -0.00034 -0.00474 -0.00510 2.10265 A2 2.01112 0.00028 -0.00046 0.00188 0.00145 2.01258 A3 1.98694 0.00075 0.00033 0.00663 0.00695 1.99389 A4 1.88048 0.00052 0.00029 0.00653 0.00685 1.88734 A5 1.71455 0.00020 0.00070 0.00116 0.00183 1.71638 A6 2.01851 -0.00002 -0.00077 0.00245 0.00170 2.02021 A7 2.11628 0.00025 0.00052 0.00143 0.00195 2.11823 A8 1.99031 0.00015 0.00097 -0.00094 0.00003 1.99035 A9 1.73814 -0.00010 0.00105 -0.00318 -0.00215 1.73599 A10 0.89273 0.00116 -0.00037 0.01298 0.01267 0.90539 A11 1.91128 0.00084 0.00010 0.00019 0.00023 1.91151 A12 1.88697 -0.00177 -0.00309 0.00025 -0.00281 1.88417 A13 1.89943 -0.00005 0.00006 -0.00208 -0.00200 1.89742 A14 1.95504 0.00006 0.00016 -0.00036 -0.00017 1.95487 A15 1.92941 -0.00051 0.00042 -0.00180 -0.00137 1.92804 A16 1.88035 0.00141 0.00227 0.00382 0.00608 1.88643 A17 1.88146 0.00050 -0.00040 0.00406 0.00360 1.88505 A18 1.87389 0.00022 0.00025 -0.00284 -0.00259 1.87130 A19 1.99357 -0.00079 0.00015 -0.00237 -0.00216 1.99141 A20 1.87619 0.00008 0.00012 0.00101 0.00118 1.87737 A21 1.89811 0.00020 0.00020 -0.00019 0.00000 1.89811 A22 1.93650 -0.00017 -0.00032 0.00062 0.00026 1.93675 A23 1.91754 -0.00100 0.00062 -0.00813 -0.00748 1.91005 A24 1.94116 -0.00038 0.00011 -0.00117 -0.00104 1.94012 A25 1.91708 0.00031 -0.00022 -0.00149 -0.00177 1.91531 A26 1.90545 0.00019 -0.00012 0.00243 0.00233 1.90778 A27 1.94038 -0.00024 0.00001 0.00015 0.00019 1.94057 A28 1.85194 0.00007 0.00022 -0.00068 -0.00047 1.85147 A29 1.90630 0.00005 0.00001 0.00090 0.00092 1.90722 A30 1.87959 0.00011 0.00031 -0.00030 0.00000 1.87959 A31 1.98381 -0.00069 -0.00085 0.00169 0.00084 1.98465 A32 1.93290 0.00013 -0.00004 0.00019 0.00016 1.93306 A33 1.87413 0.00047 0.00065 -0.00009 0.00055 1.87469 A34 1.88708 -0.00001 0.00016 -0.00038 -0.00021 1.88686 A35 1.90301 0.00001 -0.00016 -0.00119 -0.00135 1.90167 A36 1.88589 0.00014 -0.00009 0.00287 0.00276 1.88865 A37 1.94721 0.00004 -0.00033 0.00280 0.00248 1.94969 A38 1.92185 -0.00024 0.00051 -0.00992 -0.00941 1.91244 A39 1.88658 -0.00002 0.00009 0.00119 0.00127 1.88784 A40 1.90811 0.00015 0.00007 0.00067 0.00075 1.90886 A41 1.91336 -0.00006 -0.00025 0.00259 0.00234 1.91570 A42 2.05362 -0.00091 0.00010 -0.00231 -0.00221 2.05141 A43 2.01606 -0.00072 0.00022 -0.00417 -0.00395 2.01212 A44 1.90865 0.00091 0.00023 -0.00036 -0.00016 1.90850 A45 1.88804 -0.00189 -0.00307 0.00020 -0.00284 1.88520 A46 1.89631 0.00011 -0.00011 0.00029 0.00016 1.89648 A47 1.95634 0.00005 -0.00010 0.00098 0.00091 1.95725 A48 1.93085 -0.00058 0.00076 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1.27559 D171 0.63656 -0.00065 0.00519 -0.03821 -0.03304 0.60352 D172 -3.08965 -0.00014 -0.00186 0.02246 0.02062 -3.06903 D173 -3.02194 -0.00007 0.00092 -0.00563 -0.00466 -3.02660 D174 2.83204 -0.00005 0.00269 -0.02348 -0.02086 2.81118 D175 -0.89417 0.00046 -0.00436 0.03719 0.03280 -0.86137 D176 -0.82646 0.00053 -0.00158 0.00910 0.00752 -0.81895 D177 -0.12890 0.00056 -0.00538 0.08430 0.07893 -0.04997 D178 -2.14749 0.00039 -0.00541 0.08221 0.07681 -2.07068 D179 2.01608 0.00045 -0.00565 0.08545 0.07981 2.09589 D180 2.16296 0.00031 -0.00336 0.08171 0.07833 2.24130 D181 0.14438 0.00013 -0.00340 0.07962 0.07621 0.22059 D182 -1.97523 0.00020 -0.00364 0.08286 0.07921 -1.89602 D183 -0.66632 0.00000 -0.00474 0.07593 0.07116 -0.59516 D184 -2.68491 -0.00017 -0.00477 0.07384 0.06904 -2.61587 D185 1.47867 -0.00011 -0.00502 0.07708 0.07204 1.55071 D186 -1.20770 -0.00038 -0.00688 0.07673 0.06987 -1.13782 D187 3.05690 -0.00055 -0.00691 0.07464 0.06775 3.12465 D188 0.93729 -0.00049 -0.00716 0.07788 0.07075 1.00804 D189 3.10893 0.00015 -0.00543 0.07805 0.07261 -3.10165 D190 1.09034 -0.00002 -0.00546 0.07596 0.07048 1.16083 D191 -1.02927 0.00005 -0.00571 0.07920 0.07348 -0.95578 D192 0.87414 0.00057 -0.00473 0.07956 0.07484 0.94898 D193 -1.14445 0.00040 -0.00476 0.07747 0.07272 -1.07173 D194 3.01913 0.00046 -0.00500 0.08071 0.07572 3.09485 D195 -1.08484 0.00011 -0.00010 0.00278 0.00268 -1.08216 D196 0.93540 0.00014 -0.00002 0.00307 0.00305 0.93845 D197 3.06719 0.00013 0.00002 0.00212 0.00214 3.06933 D198 1.05289 0.00006 -0.00064 0.00697 0.00632 1.05922 D199 3.07313 0.00009 -0.00056 0.00726 0.00669 3.07983 D200 -1.07826 0.00008 -0.00052 0.00631 0.00579 -1.07247 D201 3.09640 -0.00016 0.00033 -0.00159 -0.00125 3.09516 D202 -1.16655 -0.00013 0.00041 -0.00130 -0.00088 -1.16742 D203 0.96525 -0.00014 0.00045 -0.00224 -0.00178 0.96347 D204 -1.01902 0.00003 0.00055 -0.00450 -0.00395 -1.02297 D205 1.00026 0.00003 0.00061 -0.00484 -0.00422 0.99603 D206 3.13159 0.00004 0.00048 -0.00337 -0.00289 3.12870 D207 3.13226 -0.00002 0.00068 -0.00588 -0.00520 3.12706 D208 -1.13164 -0.00001 0.00074 -0.00621 -0.00547 -1.13712 D209 0.99969 0.00000 0.00061 -0.00475 -0.00414 0.99555 D210 1.11736 -0.00005 0.00057 -0.00536 -0.00479 1.11257 D211 3.13664 -0.00005 0.00063 -0.00570 -0.00507 3.13158 D212 -1.01521 -0.00004 0.00050 -0.00423 -0.00374 -1.01894 D213 -1.00887 -0.00004 0.00011 -0.00256 -0.00245 -1.01132 D214 1.00903 -0.00002 0.00013 -0.00244 -0.00231 1.00671 D215 -3.14112 -0.00002 0.00013 -0.00251 -0.00238 3.13969 D216 3.14102 0.00000 -0.00004 -0.00077 -0.00080 3.14022 D217 -1.12427 0.00002 -0.00002 -0.00065 -0.00067 -1.12494 D218 1.00877 0.00002 -0.00002 -0.00072 -0.00074 1.00804 D219 1.12351 0.00000 0.00003 -0.00130 -0.00128 1.12223 D220 3.14140 0.00001 0.00004 -0.00119 -0.00114 3.14026 D221 -1.00874 0.00001 0.00004 -0.00126 -0.00121 -1.00995 D222 3.13945 0.00000 0.00007 -0.00220 -0.00213 3.13732 D223 -1.04731 -0.00001 0.00007 -0.00225 -0.00218 -1.04949 D224 1.04318 -0.00001 0.00007 -0.00228 -0.00221 1.04097 D225 1.00964 0.00000 0.00008 -0.00210 -0.00202 1.00762 D226 3.10606 0.00000 0.00008 -0.00215 -0.00207 3.10399 D227 -1.08663 0.00000 0.00008 -0.00218 -0.00210 -1.08873 D228 -1.01310 -0.00002 0.00006 -0.00231 -0.00225 -1.01535 D229 1.08332 -0.00002 0.00006 -0.00236 -0.00230 1.08102 D230 -3.10937 -0.00002 0.00006 -0.00239 -0.00233 -3.11169 Item Value Threshold Converged? Maximum Force 0.002276 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.215992 0.001800 NO RMS Displacement 0.039815 0.001200 NO Predicted change in Energy=-6.301040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.512325 -0.023379 -0.267841 2 6 0 2.616136 -1.117500 -0.360245 3 6 0 3.890945 -0.620618 0.337415 4 1 0 3.713256 -0.633341 1.413124 5 1 0 4.680703 -1.347137 0.124621 6 6 0 4.318467 0.787844 -0.073299 7 1 0 4.592099 0.824569 -1.131915 8 6 0 2.857059 -1.426280 -1.855734 9 1 0 3.488254 -2.315594 -1.913513 10 1 0 3.368154 -0.629448 -2.389738 11 1 0 1.915630 -1.645126 -2.361907 12 6 0 2.101862 -2.390481 0.309989 13 1 0 2.864021 -3.165249 0.201380 14 1 0 1.183327 -2.749247 -0.156440 15 1 0 1.928461 -2.201669 1.363896 16 6 0 1.870453 1.476458 -0.465230 17 6 0 3.199358 1.779782 0.242713 18 1 0 3.018584 1.770540 1.318411 19 1 0 3.488884 2.797898 -0.033584 20 6 0 1.942597 1.754671 -1.983246 21 1 0 2.007725 2.836506 -2.117904 22 1 0 2.809618 1.313047 -2.467677 23 1 0 1.038899 1.403907 -2.484156 24 6 0 0.746769 2.328377 0.121055 25 1 0 0.994352 3.380178 -0.040471 26 1 0 -0.208532 2.123211 -0.364347 27 1 0 0.664922 2.135117 1.185015 28 8 0 0.393813 -0.365750 -0.668314 29 1 0 -0.427223 -0.687781 0.958984 30 6 0 -0.032249 -0.535557 2.004412 31 1 0 -0.047550 -1.553212 2.447368 32 8 0 1.229119 -0.042563 1.885719 33 1 0 5.217652 1.069137 0.481947 34 6 0 -1.028229 0.369871 2.758936 35 1 0 -1.043030 1.361530 2.296361 36 1 0 -0.659164 0.508270 3.783117 37 6 0 -2.447851 -0.207684 2.804404 38 1 0 -2.833469 -0.300877 1.780734 39 1 0 -2.414639 -1.226909 3.211483 40 6 0 -3.428305 0.628609 3.635426 41 1 0 -3.051295 0.710073 4.663295 42 1 0 -3.457623 1.651977 3.238790 43 6 0 -4.851654 0.059706 3.665380 44 1 0 -5.228674 -0.020280 2.638375 45 1 0 -4.822323 -0.963226 4.060361 46 6 0 -5.823141 0.900071 4.499838 47 1 0 -6.828699 0.469567 4.496694 48 1 0 -5.493129 0.966669 5.541662 49 1 0 -5.896819 1.920589 4.110196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.556933 0.000000 3 C 2.526037 1.535825 0.000000 4 H 2.835806 2.140775 1.090359 0.000000 5 H 3.456151 2.133135 1.093996 1.762299 0.000000 6 C 2.927518 2.571109 1.528145 2.143711 2.174518 7 H 3.309177 2.876029 2.176952 3.061877 2.510586 8 C 2.509551 1.545922 2.554978 3.470915 2.693278 9 H 3.444820 2.146779 2.846363 3.734583 2.552221 10 H 2.883379 2.218686 2.776825 3.818490 2.925724 11 H 2.679148 2.185348 3.498260 4.301863 3.730583 12 C 2.506914 1.527800 2.516741 2.626983 2.788073 13 H 3.452333 2.137790 2.747403 2.932590 2.571334 14 H 2.747910 2.181072 3.479389 3.652551 3.778432 15 H 2.753304 2.149647 2.721163 2.376462 3.137015 16 C 1.554583 2.701053 3.020655 3.372742 4.027173 17 C 2.521534 3.016281 2.499836 2.730771 3.462072 18 H 2.828985 3.364614 2.727820 2.504033 3.729300 19 H 3.452719 4.024766 3.462015 3.730510 4.315875 20 C 2.507830 3.367070 3.850134 4.513664 4.643441 21 H 3.441961 4.369633 4.639701 5.236108 5.447623 22 H 2.882410 3.222773 3.574475 4.434591 4.159032 23 H 2.678307 3.654609 4.493788 5.146974 5.257061 24 C 2.503611 3.949715 4.316158 4.386485 5.383795 25 H 3.450244 4.791821 4.953727 5.060998 5.996994 26 H 2.752909 4.298950 4.982648 5.112573 6.015565 27 H 2.736418 4.095679 4.326630 4.124164 5.420058 28 O 1.236392 2.366169 3.647791 3.927173 4.468701 29 H 2.389221 3.344707 4.363191 4.165666 5.217454 30 C 2.794847 3.597806 4.263516 3.793151 5.138501 31 H 3.485105 3.894581 4.564359 4.007428 5.272001 32 O 2.172187 2.850204 3.133163 2.596787 4.088620 33 H 3.935127 3.501222 2.153211 2.455347 2.500875 34 C 3.971200 5.022246 5.571634 5.029843 6.517640 35 H 3.875944 5.156806 5.666612 5.232769 6.694359 36 H 4.626907 5.526135 5.818139 5.102764 6.733595 37 C 5.015541 6.040426 6.814462 6.330568 7.700382 38 H 4.812441 5.911756 6.884994 6.565461 7.765317 39 H 5.382864 6.170730 6.956166 6.413854 7.738672 40 C 6.330118 7.453157 8.124584 7.585054 9.054575 41 H 6.758748 7.790748 8.287259 7.624141 9.198666 42 H 6.309014 7.583773 8.220956 7.744498 9.215481 43 C 7.481801 8.565008 9.379298 8.883167 10.265574 44 H 7.340788 8.469750 9.424557 9.046281 10.308989 45 H 7.729450 8.654261 9.481494 8.942751 10.292955 46 C 8.797305 9.945472 10.677159 10.140120 11.598414 47 H 9.618547 10.738414 11.549843 11.038914 12.445150 48 H 9.154611 10.243849 10.847327 10.215791 11.756057 49 H 8.822790 10.083910 10.793143 10.302927 11.766342 6 7 8 9 10 6 C 0.000000 7 H 1.094026 0.000000 8 C 3.196112 2.932678 0.000000 9 H 3.702292 3.419064 1.092074 0.000000 10 H 2.877100 2.279107 1.086885 1.756219 0.000000 11 H 4.114692 3.843925 1.091052 1.767408 1.772626 12 C 3.893841 4.314733 2.488044 2.621384 3.463129 13 H 4.221114 4.547811 2.693656 2.363123 3.660373 14 H 4.727264 5.034227 2.727494 2.930537 3.775532 15 H 4.088379 4.741536 3.439410 3.631438 4.316754 16 C 2.573047 2.876941 3.366420 4.369722 3.222062 17 C 1.528466 2.177559 3.847009 4.637335 3.572490 18 H 2.142952 3.061847 4.507876 5.230909 4.430859 19 H 2.174880 2.513452 4.643610 5.448113 4.160858 20 C 3.198033 2.934232 3.312243 4.354421 2.807397 21 H 3.703641 3.420388 4.354474 5.364502 3.733296 22 H 2.878456 2.280375 2.807247 3.732919 2.022702 23 H 4.116713 3.845701 3.422072 4.489951 3.093360 24 C 3.894617 4.314850 4.739036 5.763824 4.682358 25 H 4.215568 4.546006 5.465061 6.493816 5.218342 26 H 4.728809 5.032066 4.921480 5.980730 4.946921 27 H 4.092297 4.744304 5.170606 6.113993 5.265847 28 O 4.133730 4.388325 2.932963 3.863674 3.446672 29 H 5.075889 5.643816 4.387998 5.121716 5.061841 30 C 4.999700 5.750747 4.903286 5.559911 5.556988 31 H 5.558453 6.323880 5.193221 5.665723 5.993160 32 O 3.751187 4.600834 4.308519 4.970365 4.816581 33 H 1.093599 1.748051 4.155028 4.492823 3.814762 34 C 6.064933 6.850808 6.294188 7.031509 6.843659 35 H 5.889826 6.617861 6.342119 7.195611 6.736622 36 H 6.302929 7.199539 6.921196 7.591237 7.457737 37 C 7.419927 8.131486 7.165468 7.870157 7.809156 38 H 7.468128 8.055384 6.846352 7.594124 7.480704 39 H 7.757818 8.495179 7.314864 7.892716 8.072877 40 C 8.590254 9.332354 8.595418 9.343331 9.169361 41 H 8.760979 9.592656 9.053750 9.755755 9.630624 42 H 8.496131 9.197048 8.677848 9.514886 9.136546 43 C 9.929704 10.619959 9.597662 10.311167 10.232529 44 H 9.957617 10.553505 9.356973 10.098168 9.977899 45 H 10.183684 10.898958 9.705024 10.323844 10.430681 46 C 11.125574 11.840590 11.006865 11.754729 11.588167 47 H 12.051782 12.737421 11.737184 12.461436 12.353404 48 H 11.306068 12.094158 11.409352 12.125103 11.999044 49 H 11.096702 11.777028 11.109646 11.929372 11.601360 11 12 13 14 15 11 H 0.000000 12 C 2.780156 0.000000 13 H 3.127405 1.092222 0.000000 14 H 2.572826 1.090860 1.768001 0.000000 15 H 3.767162 1.084637 1.776289 1.779463 0.000000 16 C 3.652904 3.950663 4.793432 4.292328 4.108247 17 C 4.490211 4.312785 4.956560 4.973510 4.327145 18 H 5.140819 4.378515 5.062970 5.096256 4.119331 19 H 5.257060 5.381557 6.000399 6.008453 5.420659 20 C 3.420925 4.739893 5.461431 4.919247 5.182296 21 H 4.489214 5.764106 6.491024 5.977258 6.124739 22 H 3.092117 4.683212 5.213632 4.948623 5.273578 23 H 3.174933 4.830581 5.605387 4.763172 5.347804 24 C 4.829084 4.913206 5.888050 5.103905 4.843796 25 H 5.611728 5.886417 6.811517 6.133433 5.831108 26 H 4.764731 5.115278 6.142348 5.071621 5.124271 27 H 5.332462 4.828199 5.822152 5.091685 4.520646 28 O 2.611702 2.823835 3.833470 2.562500 3.139367 29 H 4.175379 3.117155 4.188568 2.843885 2.829322 30 C 4.908168 3.296398 4.307503 3.323752 2.651523 31 H 5.195348 3.144738 4.015018 3.118553 2.345000 32 O 4.591496 2.959278 3.906543 3.390966 2.328760 33 H 5.134012 4.659043 4.852662 5.591366 4.721736 34 C 6.240957 4.838838 5.847031 4.808252 4.159443 35 H 6.284354 5.283333 6.336065 5.279336 4.732403 36 H 7.001999 5.299872 6.223858 5.433811 4.460068 37 C 6.913536 5.629085 6.613540 5.330253 5.020274 38 H 6.443789 5.557610 6.569656 5.087417 5.144195 39 H 7.070276 5.492845 6.378255 5.158079 4.819362 40 C 8.348384 7.124337 8.110450 6.859687 6.470337 41 H 8.920244 7.424266 8.361684 7.288947 6.645468 42 H 8.432706 7.471761 8.508508 7.241324 6.883002 43 C 9.221213 8.100213 9.051589 7.675775 7.508702 44 H 8.870402 8.048353 9.017843 7.508129 7.589950 45 H 9.333301 8.002916 8.878092 7.552424 7.374127 46 C 10.651298 9.549253 10.510488 9.170008 8.918647 47 H 11.312631 10.269532 11.207606 9.808413 9.676661 48 H 11.143499 9.814517 10.743990 9.531603 9.086919 49 H 10.753455 9.849152 10.858034 9.494209 9.261219 16 17 18 19 20 16 C 0.000000 17 C 1.535962 0.000000 18 H 2.141510 1.090821 0.000000 19 H 2.133504 1.093950 1.761969 0.000000 20 C 1.544986 2.556360 3.472598 2.698242 0.000000 21 H 2.144739 2.847661 3.737162 2.557287 1.092127 22 H 2.217776 2.777761 3.819349 2.931040 1.086937 23 H 2.184675 3.499240 4.302683 3.735095 1.091153 24 C 1.527141 2.516138 2.627924 2.786316 2.487414 25 H 2.138252 2.739254 2.921473 2.561598 2.704776 26 H 2.179597 3.478531 3.656546 3.772995 2.717353 27 H 2.147195 2.727190 2.385464 3.146272 3.437306 28 O 2.369691 3.647514 3.924313 4.471131 2.936659 29 H 3.462894 4.444547 4.248073 5.335827 4.498704 30 C 3.710474 4.348294 3.885392 5.259632 5.004656 31 H 4.619617 5.148957 4.660799 6.131365 5.876489 32 O 2.871532 3.146784 2.609860 4.105908 4.325274 33 H 3.502399 2.153081 2.455104 2.498605 4.156095 34 C 4.474610 5.117784 4.518151 5.839331 5.764700 35 H 4.015965 4.731835 4.197664 5.294340 5.232931 36 H 5.038334 5.388821 4.603688 6.084070 6.447761 37 C 5.672265 6.511778 6.000289 7.234122 6.785902 38 H 5.507282 6.564271 6.225033 7.270922 6.419006 39 H 6.260066 7.026432 6.487553 7.847364 7.406790 40 C 6.753596 7.534031 6.945139 8.124959 7.853922 41 H 7.149316 7.730232 7.011154 8.318271 8.378941 42 H 6.491453 7.301247 6.755974 7.763731 7.512828 43 C 8.015974 8.915834 8.389033 9.525996 8.996762 44 H 7.891147 8.944895 8.542050 9.543444 8.714182 45 H 8.439566 9.297628 8.744804 9.999130 9.469757 46 C 9.174721 10.015114 9.436912 10.529363 10.152212 47 H 10.065275 10.971552 10.428950 11.506392 10.980744 48 H 9.516563 10.212705 9.535792 10.729088 10.608262 49 H 9.025646 9.885226 9.343500 10.297184 9.930458 21 22 23 24 25 21 H 0.000000 22 H 1.756787 0.000000 23 H 1.767796 1.773125 0.000000 24 C 2.619379 3.462337 2.779768 0.000000 25 H 2.374497 3.668726 3.143124 1.092554 0.000000 26 H 2.914712 3.766907 2.562629 1.091013 1.769687 27 H 3.633778 4.314821 3.759965 1.084462 1.777784 28 O 3.867876 3.448504 2.616315 2.829487 3.845361 29 H 5.274165 5.120787 4.287177 3.343290 4.423581 30 C 5.703139 5.611874 5.005609 3.515113 4.535243 31 H 6.658490 6.366829 5.851910 4.594497 5.622564 32 O 4.992421 4.825735 4.606980 2.994671 3.934523 33 H 4.492934 3.815547 5.135349 4.658832 4.842529 34 C 6.251790 6.552567 5.729944 3.734271 4.581425 35 H 5.564926 6.127096 5.214362 2.978276 3.699547 36 H 6.881500 7.193924 6.554715 4.324365 5.059822 37 C 7.303997 7.599240 6.536323 4.882373 5.728422 38 H 6.962737 7.245563 6.007563 4.741899 5.614193 39 H 8.029384 8.123860 7.161593 5.673209 6.589512 40 C 8.217423 8.753743 7.616186 5.715878 6.375205 41 H 8.723535 9.250116 8.264208 6.138089 6.754416 42 H 7.743856 8.482744 7.282332 5.277755 5.793126 43 C 9.391915 9.893450 8.621037 7.003674 7.676890 44 H 9.118602 9.615804 8.218948 6.896304 7.580593 45 H 9.962855 10.297729 9.098788 7.574138 8.337606 46 C 10.433923 11.101412 9.803959 8.023560 8.558244 47 H 11.288831 11.921035 10.559562 8.943663 9.500402 48 H 10.882466 11.541452 10.357235 8.376966 8.892280 49 H 10.104947 10.928841 9.584186 7.759948 8.175981 26 27 28 29 30 26 H 0.000000 27 H 1.778647 0.000000 28 O 2.578786 3.124525 0.000000 29 H 3.114596 3.035230 1.850920 0.000000 30 C 3.565269 2.879229 2.711794 1.127872 0.000000 31 H 4.631171 3.962943 3.363382 1.763068 1.109984 32 O 3.438054 2.356182 2.706524 2.004648 1.359478 33 H 5.592026 4.728422 5.162502 5.931184 5.696877 34 C 3.674371 2.908621 3.782774 2.172478 1.543075 35 H 2.890660 2.179593 3.719853 2.523385 2.169298 36 H 4.473541 3.339157 4.657028 3.075721 2.155548 37 C 4.526434 4.219063 4.489968 2.778310 2.565662 38 H 4.167478 4.304379 4.051838 2.571961 2.819918 39 H 5.373712 4.989337 4.866397 3.051922 2.758762 40 C 5.347800 5.002858 5.841191 4.231160 3.943182 41 H 5.946045 5.285778 6.438339 4.749912 4.211400 42 H 4.874552 4.631068 5.845531 4.455929 4.247609 43 C 6.485009 6.394697 6.817392 5.240124 5.132233 44 H 6.229986 6.441464 6.531914 5.130287 5.260252 45 H 7.098676 6.926557 7.065792 5.386214 5.230165 46 C 7.528626 7.389746 8.183069 6.646416 6.467040 47 H 8.377999 8.360360 8.918505 7.404980 7.308452 48 H 8.009089 7.633298 8.659978 7.028623 6.677576 49 H 7.240111 7.187429 8.223962 6.830096 6.697773 31 32 33 34 35 31 H 0.000000 32 O 2.056062 0.000000 33 H 6.201769 4.372054 0.000000 34 C 2.181067 2.455244 6.684660 0.000000 35 H 3.083748 2.702362 6.524855 1.094341 0.000000 36 H 2.531404 2.732974 6.763820 1.097411 1.756659 37 C 2.774774 3.793594 8.110735 1.533286 2.166579 38 H 3.126354 4.072145 8.269482 2.160017 2.497026 39 H 2.508677 4.054294 8.424611 2.162554 3.069003 40 C 4.195394 5.020313 9.213635 2.568179 2.831926 41 H 4.365235 5.157841 9.272976 2.799128 3.171735 42 H 4.746387 5.164089 9.121419 2.788550 2.608216 43 C 5.211955 6.336674 10.608681 3.941627 4.251420 44 H 5.406516 6.501544 10.722068 4.220248 4.421085 45 H 5.074277 6.495893 10.850652 4.226819 4.774855 46 C 6.602173 7.580009 11.750368 5.128649 5.283722 47 H 7.367181 8.485746 12.711894 6.056005 6.253881 48 H 6.751206 7.718360 11.846183 5.294815 5.521891 49 H 7.003302 7.718889 11.722654 5.285244 5.211700 36 37 38 39 40 36 H 0.000000 37 C 2.160989 0.000000 38 H 3.064614 1.097855 0.000000 39 H 2.533635 1.098015 1.754991 0.000000 40 C 2.775686 1.533386 2.158160 2.156431 0.000000 41 H 2.556898 2.159142 3.062453 2.502996 1.097855 42 H 3.071764 2.160247 2.515776 3.062115 1.097936 43 C 4.218061 2.567303 2.784777 2.792927 1.533124 44 H 4.740277 2.792071 2.559549 3.114996 2.157892 45 H 4.424258 2.790410 3.096925 2.566527 2.158193 46 C 5.228179 3.936267 4.215915 4.219217 2.560496 47 H 6.210785 4.744927 4.892022 4.900380 3.511375 48 H 5.164284 4.259742 4.777556 4.440565 2.830462 49 H 5.434580 4.257935 4.443581 4.779122 2.826337 41 42 43 44 45 41 H 0.000000 42 H 1.755421 0.000000 43 C 2.158727 2.158849 0.000000 44 H 3.061812 2.508698 1.096942 0.000000 45 H 2.509980 3.062135 1.096932 1.753942 0.000000 46 C 2.783154 2.784112 1.531770 2.159972 2.160244 47 H 3.788717 3.787422 2.183524 2.500675 2.503763 48 H 2.607666 3.148992 2.180483 3.077836 2.523634 49 H 3.141381 2.604069 2.180165 2.525796 3.077892 46 47 48 49 46 C 0.000000 47 H 1.093842 0.000000 48 H 1.094870 1.767149 0.000000 49 H 1.094855 1.767272 1.766926 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8181893 0.1643738 0.1555132 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1498.0325303369 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02044 SCF Done: E(RB3LYP) = -795.599354118 A.U. after 12 cycles Convg = 0.3053D-08 -V/T = 2.0048 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001122667 -0.001132714 0.003832424 2 6 0.000492797 0.000127658 -0.001097227 3 6 -0.000509857 0.000380690 -0.000535874 4 1 -0.000010531 -0.000607167 0.001385594 5 1 0.000148720 0.000095494 -0.000059067 6 6 0.000006240 0.000030147 -0.000323449 7 1 -0.000053252 0.000009158 -0.000146074 8 6 -0.000587690 0.000553281 0.000676165 9 1 -0.000110519 -0.000066241 0.000119153 10 1 0.000171090 0.000831930 -0.000187066 11 1 -0.000157568 0.000128574 0.000022668 12 6 -0.000441304 0.000201227 0.000186357 13 1 0.000082680 0.000081818 0.000011523 14 1 0.000134424 0.000229602 0.000049812 15 1 -0.000696806 -0.001538933 0.001837553 16 6 0.000033271 0.000112943 -0.000141482 17 6 -0.000354182 -0.000611491 -0.000264365 18 1 -0.000474872 0.000691887 0.001159132 19 1 0.000175983 -0.000017900 -0.000080062 20 6 -0.000029527 -0.000629062 0.000480392 21 1 -0.000064835 -0.000066965 0.000075200 22 1 0.000489724 -0.000575417 -0.000229583 23 1 0.000028701 -0.000185198 0.000106603 24 6 -0.000058019 -0.000385316 0.000057482 25 1 -0.000044496 -0.000125408 -0.000027425 26 1 0.000174110 -0.000055394 0.000063835 27 1 -0.001115504 0.000836890 0.001366189 28 8 0.000252936 -0.000128146 0.000425234 29 1 -0.002443460 0.000157827 -0.001335728 30 6 0.002621206 0.002894482 -0.000767052 31 1 0.000583093 -0.000001444 -0.000528973 32 8 0.002289914 -0.000017208 -0.006330070 33 1 0.000006519 -0.000011686 0.000103697 34 6 0.000027875 -0.000798610 0.001284276 35 1 -0.000320032 -0.000245152 -0.000377197 36 1 0.000237000 0.000003153 -0.000124451 37 6 0.000023232 -0.000343358 -0.000674282 38 1 -0.000012885 -0.000107826 -0.000005474 39 1 0.000178407 0.000024228 0.000005607 40 6 0.000399000 0.000263795 -0.000019916 41 1 -0.000015089 0.000066784 0.000041354 42 1 -0.000080809 -0.000003540 0.000030438 43 6 0.000066793 -0.000101202 -0.000105194 44 1 -0.000016166 -0.000000778 0.000030644 45 1 0.000019375 0.000010603 0.000002282 46 6 0.000046077 0.000038947 0.000023603 47 1 0.000015208 -0.000008906 -0.000008671 48 1 0.000012329 0.000001882 -0.000012795 49 1 0.000003365 -0.000007937 0.000004262 ------------------------------------------------------------------- Cartesian Forces: Max 0.006330070 RMS 0.000871962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001724750 RMS 0.000323639 Search for a local minimum. Step number 7 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -9.67D-04 DEPred=-6.30D-04 R= 1.54D+00 SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1632D+00 Trust test= 1.54D+00 RLast= 3.88D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00157 0.00230 0.00240 0.00286 0.00329 Eigenvalues --- 0.00347 0.00441 0.00608 0.00694 0.00829 Eigenvalues --- 0.00853 0.00889 0.01158 0.01438 0.01882 Eigenvalues --- 0.01932 0.02054 0.02273 0.02347 0.02525 Eigenvalues --- 0.02786 0.02840 0.03032 0.03246 0.03296 Eigenvalues --- 0.03400 0.03411 0.03435 0.03441 0.03541 Eigenvalues --- 0.03965 0.04010 0.04234 0.04369 0.04567 Eigenvalues --- 0.04700 0.04782 0.04791 0.04818 0.04893 Eigenvalues --- 0.05029 0.05147 0.05177 0.05230 0.05406 Eigenvalues --- 0.05448 0.05489 0.05550 0.05788 0.05798 Eigenvalues --- 0.05903 0.05976 0.06102 0.06308 0.06392 Eigenvalues --- 0.06651 0.07125 0.07442 0.07717 0.07884 Eigenvalues --- 0.08190 0.08447 0.08481 0.08528 0.08542 Eigenvalues --- 0.08774 0.08991 0.09798 0.10359 0.10826 Eigenvalues --- 0.11034 0.11229 0.11369 0.12046 0.12290 Eigenvalues --- 0.12344 0.12345 0.13144 0.14765 0.15331 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16030 0.16156 0.17883 Eigenvalues --- 0.20611 0.21905 0.21913 0.21936 0.22051 Eigenvalues --- 0.22389 0.23464 0.24595 0.24757 0.25455 Eigenvalues --- 0.26273 0.26697 0.27260 0.27718 0.27913 Eigenvalues --- 0.28083 0.28178 0.28970 0.29147 0.29269 Eigenvalues --- 0.29453 0.29933 0.30548 0.31807 0.32480 Eigenvalues --- 0.33367 0.33920 0.33925 0.34029 0.34030 Eigenvalues --- 0.34055 0.34078 0.34142 0.34260 0.34260 Eigenvalues --- 0.34267 0.34299 0.34368 0.34378 0.34527 Eigenvalues --- 0.34603 0.34621 0.34735 0.34777 0.34894 Eigenvalues --- 0.34916 0.34948 0.35364 0.35455 0.36254 Eigenvalues --- 0.834251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.00672775D-04. DIIS coeffs: 2.13687 -1.15596 0.01909 Iteration 1 RMS(Cart)= 0.06786178 RMS(Int)= 0.00289995 Iteration 2 RMS(Cart)= 0.00364764 RMS(Int)= 0.00033430 Iteration 3 RMS(Cart)= 0.00001422 RMS(Int)= 0.00033425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94218 -0.00119 -0.00277 -0.00353 -0.00654 2.93564 R2 2.93774 -0.00108 -0.00479 -0.00284 -0.00786 2.92987 R3 2.33644 -0.00008 0.00809 0.00242 0.01015 2.34659 R4 4.51497 -0.00004 -0.03704 -0.04397 -0.08056 4.43441 R5 5.28149 -0.00172 -0.05456 -0.07076 -0.12525 5.15624 R6 4.10484 -0.00134 -0.05821 -0.08178 -0.13950 3.96533 R7 2.90229 -0.00031 0.00050 0.00011 -0.00020 2.90209 R8 2.92137 -0.00100 0.00211 -0.00558 -0.00347 2.91790 R9 2.88712 0.00052 0.00297 0.00011 0.00290 2.89002 R10 2.06048 0.00041 -0.00148 0.00201 -0.00014 2.06034 R11 2.06735 0.00006 0.00019 0.00030 0.00049 2.06784 R12 2.88778 -0.00023 -0.00037 0.00056 -0.00037 2.88740 R13 4.90722 -0.00019 -0.04883 -0.04209 -0.09019 4.81702 R14 2.06741 0.00012 0.00018 0.00030 0.00048 2.06789 R15 2.88838 -0.00021 -0.00037 0.00045 -0.00051 2.88787 R16 2.06660 0.00006 -0.00002 0.00026 0.00024 2.06684 R17 2.06372 -0.00002 -0.00017 0.00041 0.00023 2.06395 R18 2.05392 0.00078 0.00060 0.00053 0.00112 2.05504 R19 2.06179 0.00010 0.00035 0.00032 0.00067 2.06245 R20 2.06400 0.00000 -0.00053 0.00014 -0.00039 2.06361 R21 2.06143 -0.00020 0.00001 -0.00116 -0.00115 2.06028 R22 2.04967 0.00025 0.00189 -0.00151 0.00056 2.05023 R23 5.01065 -0.00041 -0.00514 -0.01659 -0.02146 4.98919 R24 4.40072 0.00005 -0.00334 0.00348 0.00042 4.40113 R25 2.90255 -0.00035 0.00131 -0.00110 -0.00055 2.90200 R26 2.91960 -0.00068 0.00001 -0.00357 -0.00356 2.91604 R27 2.88588 0.00045 0.00211 0.00061 0.00210 2.88798 R28 2.06135 0.00023 -0.00008 0.00065 0.00026 2.06162 R29 2.06727 0.00005 -0.00002 0.00021 0.00020 2.06746 R30 4.93192 -0.00037 -0.05966 -0.05251 -0.11144 4.82048 R31 2.06382 -0.00008 0.00001 0.00013 0.00014 2.06396 R32 2.05401 0.00073 0.00065 0.00015 0.00080 2.05481 R33 2.06198 -0.00002 0.00059 -0.00029 0.00030 2.06228 R34 2.06463 -0.00013 0.00058 -0.00045 0.00013 2.06475 R35 2.06172 -0.00018 0.00044 -0.00098 -0.00054 2.06117 R36 2.04934 0.00030 0.00118 -0.00061 0.00071 2.05004 R37 4.45254 0.00003 -0.01269 -0.00624 -0.01851 4.43403 R38 3.49773 -0.00022 -0.05602 -0.02053 -0.07635 3.42138 R39 5.12455 -0.00073 -0.05449 -0.02787 -0.08220 5.04235 R40 5.11459 -0.00028 -0.03879 -0.03172 -0.07038 5.04420 R41 2.13137 0.00105 0.00817 0.00222 0.00995 2.14132 R42 2.09757 -0.00022 0.00050 -0.00205 -0.00155 2.09601 R43 2.56904 -0.00018 0.00610 -0.00353 0.00137 2.57041 R44 2.91599 -0.00104 -0.00069 -0.01014 -0.01083 2.90516 R45 2.06801 -0.00006 -0.00015 -0.00045 -0.00059 2.06741 R46 2.07381 -0.00004 -0.00045 -0.00006 -0.00052 2.07329 R47 2.89749 -0.00053 0.00585 -0.00307 0.00278 2.90027 R48 2.07464 0.00002 0.00020 0.00012 0.00032 2.07497 R49 2.07495 -0.00002 -0.00024 -0.00027 -0.00051 2.07443 R50 2.89768 -0.00015 -0.00042 -0.00071 -0.00113 2.89655 R51 2.07465 0.00004 0.00001 0.00017 0.00018 2.07482 R52 2.07480 -0.00001 -0.00007 -0.00007 -0.00014 2.07465 R53 2.89718 -0.00010 0.00005 -0.00061 -0.00056 2.89663 R54 2.07292 -0.00002 0.00002 -0.00010 -0.00008 2.07284 R55 2.07290 -0.00001 -0.00004 -0.00006 -0.00009 2.07281 R56 2.89463 -0.00003 -0.00002 -0.00016 -0.00018 2.89445 R57 2.06706 -0.00001 -0.00004 -0.00004 -0.00008 2.06698 R58 2.06900 -0.00001 0.00003 -0.00006 -0.00003 2.06897 R59 2.06898 -0.00001 -0.00001 -0.00003 -0.00004 2.06894 A1 2.10265 -0.00024 -0.00585 -0.00268 -0.00884 2.09382 A2 2.01258 0.00003 0.00158 -0.00658 -0.00503 2.00755 A3 1.99389 0.00045 0.00795 0.00966 0.01754 2.01143 A4 1.88734 0.00024 0.00784 0.00715 0.01512 1.90246 A5 1.71638 0.00015 0.00219 0.00465 0.00676 1.72314 A6 2.02021 -0.00011 0.00182 -0.00543 -0.00370 2.01651 A7 2.11823 0.00000 0.00230 -0.00021 0.00203 2.12027 A8 1.99035 0.00003 0.00019 0.00250 0.00271 1.99306 A9 1.73599 -0.00010 -0.00229 0.00028 -0.00212 1.73386 A10 0.90539 0.00060 0.01434 0.01368 0.02835 0.93375 A11 1.91151 0.00041 0.00028 -0.00063 -0.00063 1.91088 A12 1.88417 -0.00086 -0.00366 -0.00091 -0.00437 1.87979 A13 1.89742 0.00001 -0.00227 0.00010 -0.00202 1.89541 A14 1.95487 0.00003 -0.00017 0.00104 0.00093 1.95580 A15 1.92804 -0.00024 -0.00149 0.00213 0.00054 1.92857 A16 1.88643 0.00064 0.00725 -0.00182 0.00539 1.89182 A17 1.88505 0.00018 0.00403 -0.00385 -0.00039 1.88467 A18 1.87130 0.00019 -0.00291 0.00214 -0.00072 1.87058 A19 1.99141 -0.00039 -0.00243 -0.00041 -0.00239 1.98902 A20 1.87737 0.00002 0.00136 0.00120 0.00285 1.88022 A21 1.89811 0.00014 0.00003 0.00167 0.00171 1.89982 A22 1.93675 -0.00012 0.00024 -0.00076 -0.00078 1.93597 A23 1.91005 -0.00066 -0.00841 -0.00987 -0.01799 1.89207 A24 1.94012 -0.00014 -0.00117 0.00013 -0.00089 1.93922 A25 1.91531 0.00016 -0.00204 0.00079 -0.00168 1.91363 A26 1.90778 0.00003 0.00263 -0.00074 0.00200 1.90978 A27 1.94057 -0.00013 0.00021 -0.00064 -0.00027 1.94030 A28 1.85147 0.00007 -0.00050 0.00060 0.00003 1.85150 A29 1.90722 0.00001 0.00105 -0.00018 0.00097 1.90819 A30 1.87959 -0.00002 0.00005 -0.00084 -0.00079 1.87880 A31 1.98465 -0.00039 0.00082 -0.00022 0.00061 1.98525 A32 1.93306 -0.00010 0.00017 -0.00227 -0.00210 1.93096 A33 1.87469 0.00031 0.00073 0.00161 0.00234 1.87702 A34 1.88686 0.00011 -0.00022 0.00135 0.00113 1.88800 A35 1.90167 0.00013 -0.00155 0.00057 -0.00099 1.90068 A36 1.88865 0.00000 0.00312 0.00062 0.00355 1.89220 A37 1.94969 -0.00019 0.00277 -0.00279 0.00014 1.94983 A38 1.91244 0.00009 -0.01062 -0.00203 -0.01269 1.89975 A39 1.88784 0.00009 0.00145 0.00236 0.00379 1.89163 A40 1.90886 0.00002 0.00086 0.00236 0.00335 1.91222 A41 1.91570 -0.00001 0.00262 -0.00032 0.00215 1.91784 A42 2.05141 -0.00073 -0.00250 -0.00164 -0.00418 2.04723 A43 2.01212 -0.00071 -0.00445 -0.01307 -0.01747 1.99465 A44 1.90850 0.00050 -0.00014 -0.00036 -0.00073 1.90777 A45 1.88520 -0.00091 -0.00369 -0.00063 -0.00414 1.88106 A46 1.89648 0.00006 0.00017 0.00171 0.00196 1.89844 A47 1.95725 -0.00004 0.00102 -0.00089 0.00023 1.95748 A48 1.92784 -0.00024 -0.00330 0.00062 -0.00287 1.92496 A49 1.88716 0.00063 0.00596 -0.00038 0.00562 1.89278 A50 1.99327 -0.00049 -0.00119 -0.00090 -0.00173 1.99155 A51 1.89624 0.00025 -0.00015 0.00344 0.00339 1.89963 A52 1.93691 -0.00016 0.00037 -0.00144 -0.00130 1.93561 A53 1.88543 0.00018 0.00288 -0.00396 -0.00163 1.88379 A54 1.87168 0.00028 -0.00322 0.00182 -0.00135 1.87033 A55 1.87634 -0.00004 0.00155 0.00103 0.00283 1.87917 A56 1.91120 -0.00067 -0.00771 -0.00903 -0.01659 1.89462 A57 1.87791 0.00002 0.00076 0.00029 0.00105 1.87896 A58 1.98448 -0.00020 -0.00121 0.00104 -0.00017 1.98431 A59 1.93316 -0.00019 0.00093 -0.00316 -0.00224 1.93093 A60 1.87544 0.00020 0.00089 0.00092 0.00181 1.87725 A61 1.88727 0.00013 -0.00069 0.00188 0.00119 1.88846 A62 1.90226 0.00007 -0.00065 -0.00074 -0.00139 1.90087 A63 1.88972 -0.00006 0.00024 0.00129 0.00146 1.89118 A64 1.94827 -0.00020 0.00253 -0.00138 0.00129 1.94955 A65 1.91004 0.00040 -0.00619 -0.00198 -0.00833 1.90171 A66 1.88986 0.00006 0.00079 0.00067 0.00145 1.89131 A67 1.91103 -0.00014 -0.00011 0.00185 0.00189 1.91292 A68 1.91442 -0.00007 0.00276 -0.00032 0.00238 1.91680 A69 2.02462 -0.00111 -0.01078 -0.01662 -0.02706 1.99755 A70 0.83393 0.00058 0.01283 0.00707 0.01990 0.85383 A71 1.05881 0.00031 0.00312 0.00756 0.01054 1.06935 A72 2.09449 -0.00030 -0.01778 -0.00931 -0.02728 2.06720 A73 2.27408 0.00000 0.00028 0.00426 0.00486 2.27894 A74 1.25042 0.00037 0.00431 0.00572 0.00991 1.26033 A75 1.52102 0.00092 0.00191 0.00961 0.01110 1.53212 A76 1.08207 -0.00057 -0.02146 -0.01816 -0.03963 1.04244 A77 2.87287 -0.00040 -0.00458 -0.00836 -0.01299 2.85987 A78 2.04080 -0.00024 -0.01639 -0.01030 -0.02673 2.01407 A79 2.14909 0.00003 0.00070 0.00521 0.00594 2.15503 A80 1.81453 -0.00020 -0.01136 -0.00364 -0.01472 1.79981 A81 1.86810 0.00085 0.00351 0.00182 0.00496 1.87305 A82 1.88220 -0.00057 0.00198 -0.00390 -0.00192 1.88027 A83 1.96070 -0.00021 -0.01351 -0.00315 -0.01703 1.94367 A84 1.91127 0.00031 0.01813 0.00556 0.02342 1.93468 A85 2.01394 -0.00019 0.00009 0.00241 0.00307 2.01701 A86 1.26280 0.00029 0.01625 0.01577 0.03227 1.29507 A87 1.31489 0.00029 0.00517 0.00956 0.01441 1.32930 A88 1.25451 0.00038 0.01773 0.01743 0.03577 1.29029 A89 1.29555 0.00052 0.01045 0.01387 0.02423 1.31978 A90 1.00156 0.00002 0.00386 0.00734 0.01049 1.01205 A91 1.00342 0.00033 0.01164 0.01342 0.02504 1.02846 A92 1.96623 0.00056 0.01775 0.02204 0.03907 2.00530 A93 1.66728 0.00024 0.01937 0.01548 0.03483 1.70211 A94 2.53391 -0.00014 0.00122 -0.00114 -0.00100 2.53291 A95 1.97087 0.00042 0.01600 0.02206 0.03757 2.00844 A96 2.61035 0.00080 0.01552 0.02317 0.03779 2.64814 A97 1.33925 0.00027 0.00293 0.00471 0.00743 1.34668 A98 0.99734 0.00016 0.00512 0.00705 0.01134 1.00868 A99 1.66036 0.00028 0.02129 0.01755 0.03916 1.69952 A100 2.70709 -0.00010 -0.00406 -0.00130 -0.00698 2.70011 A101 1.32413 0.00036 0.00875 0.01018 0.01879 1.34292 A102 1.71020 -0.00026 -0.00995 -0.00906 -0.01867 1.69153 A103 1.91108 0.00013 0.00318 -0.00222 0.00092 1.91200 A104 1.88944 0.00013 0.00626 0.00218 0.00844 1.89788 A105 1.97260 -0.00069 0.00240 -0.00645 -0.00406 1.96854 A106 1.85955 -0.00002 -0.00228 0.00485 0.00251 1.86206 A107 1.91915 0.00013 -0.00236 -0.00398 -0.00636 1.91279 A108 1.90838 0.00036 -0.00735 0.00644 -0.00090 1.90747 A109 1.90661 0.00028 0.00108 0.00310 0.00418 1.91078 A110 1.90990 0.00002 -0.00057 -0.00217 -0.00275 1.90715 A111 1.98520 -0.00066 0.00044 -0.00571 -0.00528 1.97992 A112 1.85201 -0.00011 0.00012 0.00077 0.00089 1.85290 A113 1.90397 0.00016 -0.00039 0.00158 0.00119 1.90516 A114 1.90146 0.00034 -0.00070 0.00288 0.00216 1.90362 A115 1.90530 0.00009 -0.00160 0.00098 -0.00062 1.90468 A116 1.90672 0.00011 0.00028 0.00122 0.00150 1.90822 A117 1.98431 -0.00019 0.00076 -0.00145 -0.00069 1.98362 A118 1.85275 -0.00004 0.00036 -0.00018 0.00017 1.85293 A119 1.90504 0.00004 -0.00041 0.00003 -0.00038 1.90466 A120 1.90513 0.00001 0.00060 -0.00052 0.00007 1.90520 A121 1.90483 0.00006 0.00000 0.00069 0.00069 1.90552 A122 1.90525 0.00002 -0.00001 -0.00005 -0.00006 1.90519 A123 1.97782 -0.00013 -0.00027 -0.00111 -0.00137 1.97644 A124 1.85283 -0.00002 0.00014 0.00026 0.00040 1.85323 A125 1.90928 0.00002 0.00008 0.00011 0.00019 1.90947 A126 1.90966 0.00005 0.00009 0.00019 0.00027 1.90993 A127 1.94502 -0.00002 -0.00012 -0.00016 -0.00029 1.94473 A128 1.93968 -0.00001 0.00006 -0.00013 -0.00006 1.93962 A129 1.93926 0.00000 -0.00001 -0.00002 -0.00003 1.93923 A130 1.87944 0.00002 -0.00001 0.00026 0.00025 1.87968 A131 1.87965 0.00001 0.00014 0.00008 0.00021 1.87986 A132 1.87783 0.00000 -0.00005 -0.00001 -0.00006 1.87777 D1 0.71170 0.00010 0.01442 0.01104 0.02536 0.73706 D2 -1.42100 0.00036 0.01674 0.01072 0.02732 -1.39368 D3 2.81981 0.00006 0.01137 0.01332 0.02440 2.84421 D4 -3.01093 -0.00049 0.01080 -0.01691 -0.00589 -3.01682 D5 1.13956 -0.00024 0.01312 -0.01724 -0.00394 1.13562 D6 -0.90282 -0.00053 0.00775 -0.01463 -0.00686 -0.90967 D7 -2.04619 -0.00046 0.00210 -0.00716 -0.00546 -2.05165 D8 2.10430 -0.00021 0.00442 -0.00748 -0.00351 2.10080 D9 0.06193 -0.00050 -0.00096 -0.00488 -0.00643 0.05550 D10 -1.62070 0.00003 0.01123 0.00187 0.01311 -1.60759 D11 2.52979 0.00028 0.01355 0.00154 0.01507 2.54486 D12 0.48741 -0.00001 0.00817 0.00415 0.01215 0.49956 D13 -1.14196 0.00020 0.01764 0.00853 0.02639 -1.11557 D14 3.00853 0.00045 0.01996 0.00820 0.02835 3.03687 D15 0.96615 0.00016 0.01458 0.01081 0.02543 0.99158 D16 -0.71265 -0.00015 -0.01313 -0.01187 -0.02495 -0.73761 D17 1.42176 -0.00047 -0.01426 -0.01357 -0.02766 1.39410 D18 -2.81813 -0.00019 -0.00912 -0.01344 -0.02221 -2.84034 D19 3.01237 0.00040 -0.00940 0.01655 0.00688 3.01925 D20 -1.13640 0.00008 -0.01054 0.01486 0.00417 -1.13223 D21 0.90690 0.00036 -0.00539 0.01498 0.00963 0.91653 D22 2.01767 0.00055 0.00116 0.00974 0.01102 2.02869 D23 -2.13111 0.00023 0.00003 0.00805 0.00831 -2.12279 D24 -0.08781 0.00050 0.00517 0.00817 0.01377 -0.07404 D25 1.57619 0.00001 -0.00681 -0.00045 -0.00731 1.56888 D26 -2.57258 -0.00031 -0.00794 -0.00215 -0.01002 -2.58260 D27 -0.52928 -0.00004 -0.00280 -0.00203 -0.00457 -0.53385 D28 1.13022 -0.00012 -0.01398 -0.00698 -0.02116 1.10907 D29 -3.01855 -0.00044 -0.01511 -0.00867 -0.02386 -3.04242 D30 -0.97525 -0.00016 -0.00997 -0.00855 -0.01841 -0.99366 D31 -0.04377 0.00003 -0.00400 -0.00512 -0.00895 -0.05272 D32 -0.37258 0.00003 0.00203 0.00272 0.00463 -0.36795 D33 2.86691 -0.00026 -0.00758 -0.00487 -0.01193 2.85498 D34 -2.43351 0.00010 -0.00352 -0.01078 -0.01403 -2.44753 D35 -2.76232 0.00010 0.00250 -0.00294 -0.00045 -2.76277 D36 0.47717 -0.00018 -0.00711 -0.01053 -0.01701 0.46016 D37 0.54777 -0.00025 -0.00758 -0.00550 -0.01354 0.53423 D38 -0.49780 -0.00018 -0.00862 -0.00932 -0.01781 -0.51561 D39 1.60730 -0.00002 -0.00166 0.00256 0.00082 1.60812 D40 2.65362 -0.00002 -0.00096 0.00468 0.00317 2.65679 D41 -1.59831 -0.00001 -0.00142 -0.00412 -0.00562 -1.60393 D42 -2.64387 0.00006 -0.00246 -0.00794 -0.00989 -2.65376 D43 -0.53878 0.00021 0.00450 0.00394 0.00875 -0.53003 D44 0.50754 0.00022 0.00520 0.00606 0.01110 0.51863 D45 2.54370 0.00010 -0.00190 0.00057 -0.00171 2.54200 D46 1.49814 0.00017 -0.00294 -0.00325 -0.00597 1.49216 D47 -2.67995 0.00032 0.00401 0.00863 0.01266 -2.66729 D48 -1.63364 0.00032 0.00471 0.01075 0.01501 -1.61863 D49 1.26578 0.00005 -0.00762 -0.00394 -0.01181 1.25398 D50 -2.99885 0.00026 -0.00550 -0.00338 -0.00905 -3.00790 D51 -0.84686 0.00000 -0.00898 -0.00304 -0.01216 -0.85903 D52 -2.92756 -0.00074 -0.01213 -0.00484 -0.01711 -2.94467 D53 -0.90901 -0.00053 -0.01001 -0.00428 -0.01436 -0.92336 D54 1.24298 -0.00079 -0.01349 -0.00394 -0.01747 1.22551 D55 -0.82365 -0.00007 -0.00406 -0.00499 -0.00925 -0.83290 D56 1.19491 0.00014 -0.00194 -0.00443 -0.00649 1.18841 D57 -2.93629 -0.00013 -0.00541 -0.00409 -0.00960 -2.94590 D58 -2.96053 0.00005 -0.03825 0.05947 0.02108 -2.93945 D59 1.24760 -0.00008 -0.03969 0.05816 0.01833 1.26593 D60 -0.90067 0.00012 -0.03839 0.05932 0.02080 -0.87987 D61 1.21687 0.00010 -0.03607 0.06021 0.02418 1.24105 D62 -0.85818 -0.00003 -0.03751 0.05890 0.02143 -0.83676 D63 -3.00645 0.00016 -0.03620 0.06007 0.02390 -2.98255 D64 -0.91104 -0.00005 -0.03901 0.05812 0.01922 -0.89182 D65 -2.98610 -0.00018 -0.04045 0.05681 0.01647 -2.96963 D66 1.14882 0.00001 -0.03914 0.05798 0.01894 1.16776 D67 3.09814 -0.00035 0.00146 0.00542 0.00716 3.10531 D68 1.02185 -0.00035 -0.00394 0.00380 0.00014 1.02198 D69 -1.10496 -0.00027 -0.00177 0.00747 0.00600 -1.09896 D70 -1.08714 0.00002 -0.00054 0.00601 0.00545 -1.08170 D71 3.11975 0.00001 -0.00594 0.00438 -0.00158 3.11817 D72 0.99294 0.00009 -0.00377 0.00805 0.00428 0.99723 D73 1.05721 0.00032 0.00306 0.00745 0.01050 1.06771 D74 -1.01908 0.00031 -0.00234 0.00582 0.00347 -1.01561 D75 3.13729 0.00039 -0.00017 0.00949 0.00934 -3.13655 D76 -0.59910 0.00007 -0.00474 -0.00623 -0.01090 -0.60999 D77 -2.61367 -0.00025 -0.00407 -0.00739 -0.01131 -2.62499 D78 1.57065 -0.00020 -0.00516 -0.00812 -0.01300 1.55765 D79 -1.12314 0.00008 0.00286 -0.00380 -0.00111 -1.12425 D80 1.03076 -0.00008 0.00089 -0.00398 -0.00324 1.02753 D81 3.12209 0.00006 0.00256 -0.00417 -0.00185 3.12024 D82 3.05466 0.00001 -0.00071 0.00018 -0.00027 3.05439 D83 -1.07462 -0.00015 -0.00268 0.00001 -0.00240 -1.07702 D84 1.01671 -0.00001 -0.00101 -0.00018 -0.00101 1.01570 D85 0.99296 -0.00004 -0.00253 -0.00187 -0.00435 0.98860 D86 -3.13632 -0.00019 -0.00450 -0.00204 -0.00648 3.14038 D87 -1.04500 -0.00006 -0.00283 -0.00223 -0.00509 -1.05009 D88 0.01136 0.00023 0.00837 0.00925 0.01795 0.02931 D89 1.47014 0.00040 0.00375 0.00943 0.01348 1.48362 D90 -1.37406 0.00002 -0.00097 0.00030 -0.00124 -1.37530 D91 -1.10178 -0.00026 -0.00435 -0.00513 -0.01079 -1.11257 D92 0.24163 0.00023 0.01270 0.01225 0.02551 0.26714 D93 1.51200 0.00031 0.02499 0.03602 0.06163 1.57362 D94 -1.03447 0.00012 -0.00031 0.00339 0.00323 -1.03124 D95 1.07127 0.00021 0.00248 0.00022 0.00245 1.07372 D96 3.13066 0.00023 0.00450 0.00274 0.00723 3.13789 D97 1.11917 -0.00004 -0.00309 0.00367 0.00073 1.11991 D98 -3.05828 0.00005 -0.00030 0.00050 -0.00005 -3.05832 D99 -0.99889 0.00007 0.00173 0.00302 0.00474 -0.99415 D100 -3.12614 -0.00002 -0.00294 0.00392 0.00121 -3.12493 D101 -1.02040 0.00007 -0.00014 0.00075 0.00043 -1.01997 D102 1.03899 0.00009 0.00188 0.00327 0.00521 1.04420 D103 1.17311 -0.00025 -0.00375 -0.01769 -0.02139 1.15172 D104 0.57220 -0.00003 -0.00476 -0.01563 -0.01985 0.55235 D105 -3.04249 -0.00018 -0.00575 -0.01674 -0.02261 -3.06510 D106 2.63979 0.00003 -0.00676 -0.01468 -0.02107 2.61872 D107 -0.97395 -0.00006 -0.00192 -0.01265 -0.01466 -0.98861 D108 -1.57485 0.00015 -0.00293 -0.01058 -0.01313 -1.58798 D109 -0.64020 0.00013 -0.00120 0.00905 0.00781 -0.63239 D110 -0.19098 0.00016 0.00518 0.01516 0.02040 -0.17059 D111 0.30347 0.00060 0.00683 0.01743 0.02411 0.32758 D112 2.17912 -0.00003 -0.00257 0.01170 0.00893 2.18804 D113 -3.06431 -0.00007 -0.00265 -0.02154 -0.02393 -3.08825 D114 -0.02230 -0.00008 0.00628 0.01491 0.02111 -0.00119 D115 -1.38706 -0.00025 -0.00954 0.00277 -0.00732 -1.39438 D116 -1.11542 -0.00049 -0.00987 -0.00055 -0.01204 -1.12746 D117 -0.00365 0.00025 0.02099 0.04231 0.06548 0.06183 D118 0.45544 -0.00015 0.01112 0.01574 0.02660 0.48205 D119 0.85141 0.00000 0.00734 0.00431 0.01188 0.86329 D120 -1.26033 -0.00014 0.00623 0.00336 0.00985 -1.25048 D121 3.00512 -0.00032 0.00461 0.00322 0.00806 3.01318 D122 -1.23923 0.00084 0.01141 0.00591 0.01740 -1.22183 D123 2.93221 0.00070 0.01030 0.00496 0.01537 2.94759 D124 0.91448 0.00052 0.00868 0.00482 0.01358 0.92806 D125 2.93765 0.00024 0.00542 0.00657 0.01208 2.94972 D126 0.82591 0.00010 0.00431 0.00562 0.01005 0.83596 D127 -1.19183 -0.00008 0.00269 0.00548 0.00826 -1.18357 D128 2.96010 -0.00004 0.03306 -0.03707 -0.00392 2.95619 D129 -1.24832 0.00010 0.03395 -0.03509 -0.00105 -1.24937 D130 0.90069 -0.00010 0.03291 -0.03774 -0.00473 0.89596 D131 -1.21889 -0.00006 0.03106 -0.03849 -0.00741 -1.22631 D132 0.85587 0.00009 0.03195 -0.03651 -0.00455 0.85132 D133 3.00488 -0.00012 0.03092 -0.03915 -0.00822 2.99666 D134 0.91079 0.00004 0.03164 -0.03855 -0.00701 0.90377 D135 2.98555 0.00019 0.03253 -0.03657 -0.00415 2.98140 D136 -1.14863 -0.00002 0.03150 -0.03921 -0.00782 -1.15645 D137 -3.12029 0.00048 0.00210 0.00016 0.00197 -3.11831 D138 -1.04167 0.00041 0.00473 0.00098 0.00546 -1.03621 D139 1.08094 0.00046 0.00567 -0.00169 0.00363 1.08457 D140 1.06941 -0.00002 0.00417 -0.00084 0.00338 1.07279 D141 -3.13516 -0.00010 0.00681 -0.00001 0.00687 -3.12829 D142 -1.01255 -0.00004 0.00774 -0.00269 0.00504 -1.00751 D143 -1.07824 -0.00022 0.00106 0.00012 0.00121 -1.07703 D144 1.00037 -0.00030 0.00370 0.00095 0.00470 1.00507 D145 3.12298 -0.00024 0.00463 -0.00172 0.00287 3.12585 D146 -1.55889 0.00013 0.00117 0.00501 0.00609 -1.55280 D147 0.61221 -0.00019 0.00144 0.00356 0.00506 0.61727 D148 2.62689 0.00020 -0.00007 0.00421 0.00410 2.63099 D149 -0.02786 -0.00009 -0.00435 -0.00596 -0.01062 -0.03848 D150 1.37244 -0.00004 0.00212 -0.00021 0.00206 1.37450 D151 1.10114 0.00026 0.00385 0.00418 0.00918 1.11032 D152 -1.46924 -0.00045 -0.00495 -0.01047 -0.01570 -1.48494 D153 -0.25585 -0.00016 -0.00783 -0.00819 -0.01667 -0.27252 D154 -1.41922 -0.00046 -0.03851 -0.05054 -0.08875 -1.50797 D155 -0.54788 0.00008 0.00124 0.00936 0.01039 -0.53749 D156 -2.61664 0.00000 0.00471 0.00787 0.01245 -2.60419 D157 1.59500 0.00005 0.00216 0.00614 0.00810 1.60310 D158 0.00245 -0.00006 -0.00270 -0.00922 -0.01186 -0.00941 D159 1.09612 0.00031 0.01374 0.00661 0.02205 1.11817 D160 -0.01630 -0.00039 -0.01748 -0.03674 -0.05628 -0.07258 D161 1.36949 0.00006 0.01153 0.00228 0.01472 1.38421 D162 -0.47722 0.00004 -0.00677 -0.00933 -0.01597 -0.49319 D163 -1.75085 0.00006 -0.00246 -0.01470 -0.01645 -1.76730 D164 2.54428 0.00008 -0.00543 -0.00072 -0.00691 2.53737 D165 1.59119 0.00006 -0.00350 -0.00435 -0.00767 1.58352 D166 -2.73075 0.00043 0.00816 0.01448 0.02302 -2.70773 D167 -1.78402 0.00060 0.00818 0.01843 0.02626 -1.75776 D168 -1.37747 -0.00058 -0.01820 -0.03626 -0.05474 -1.43221 D169 1.23317 0.00009 0.04174 0.04065 0.08228 1.31545 D170 1.27559 0.00009 0.01341 0.00682 0.02023 1.29582 D171 0.60352 -0.00043 -0.03678 -0.04118 -0.07804 0.52548 D172 -3.06903 0.00024 0.02316 0.03574 0.05898 -3.01005 D173 -3.02660 0.00024 -0.00516 0.00191 -0.00308 -3.02968 D174 2.81118 -0.00035 -0.02331 -0.03412 -0.05785 2.75333 D175 -0.86137 0.00032 0.03663 0.04279 0.07917 -0.78220 D176 -0.81895 0.00032 0.00831 0.00896 0.01712 -0.80183 D177 -0.04997 0.00033 0.08892 0.05606 0.14495 0.09498 D178 -2.07068 0.00021 0.08650 0.05028 0.13674 -1.93394 D179 2.09589 0.00011 0.08988 0.04478 0.13462 2.23052 D180 2.24130 0.00039 0.08855 0.08703 0.17541 2.41671 D181 0.22059 0.00027 0.08613 0.08126 0.16720 0.38779 D182 -1.89602 0.00017 0.08950 0.07576 0.16509 -1.73094 D183 -0.59516 0.00017 0.08019 0.04665 0.12657 -0.46859 D184 -2.61587 0.00005 0.07777 0.04088 0.11836 -2.49750 D185 1.55071 -0.00005 0.08114 0.03538 0.11624 1.66695 D186 -1.13782 -0.00028 0.07840 0.04622 0.12487 -1.01295 D187 3.12465 -0.00041 0.07598 0.04045 0.11667 -3.04186 D188 1.00804 -0.00051 0.07935 0.03495 0.11455 1.12259 D189 -3.10165 0.00009 0.08173 0.04975 0.13155 -2.97010 D190 1.16083 -0.00003 0.07931 0.04398 0.12335 1.28417 D191 -0.95578 -0.00013 0.08268 0.03848 0.12123 -0.83456 D192 0.94898 0.00027 0.08437 0.04724 0.13178 1.08076 D193 -1.07173 0.00015 0.08195 0.04146 0.12358 -0.94815 D194 3.09485 0.00005 0.08533 0.03597 0.12146 -3.06688 D195 -1.08216 0.00008 0.00303 0.03953 0.04255 -1.03961 D196 0.93845 0.00012 0.00346 0.04098 0.04443 0.98287 D197 3.06933 0.00012 0.00244 0.03914 0.04158 3.11091 D198 1.05922 -0.00014 0.00709 0.02918 0.03627 1.09549 D199 3.07983 -0.00010 0.00753 0.03062 0.03814 3.11797 D200 -1.07247 -0.00010 0.00650 0.02878 0.03529 -1.03718 D201 3.09516 0.00012 -0.00137 0.03650 0.03515 3.13030 D202 -1.16742 0.00016 -0.00093 0.03795 0.03702 -1.13040 D203 0.96347 0.00016 -0.00196 0.03611 0.03417 0.99763 D204 -1.02297 0.00006 -0.00441 0.00739 0.00298 -1.01999 D205 0.99603 0.00011 -0.00471 0.00839 0.00368 0.99971 D206 3.12870 0.00007 -0.00321 0.00762 0.00440 3.13310 D207 3.12706 0.00003 -0.00581 0.00615 0.00034 3.12740 D208 -1.13712 0.00009 -0.00611 0.00715 0.00104 -1.13608 D209 0.99555 0.00005 -0.00462 0.00638 0.00176 0.99731 D210 1.11257 -0.00011 -0.00536 0.00280 -0.00256 1.11001 D211 3.13158 -0.00006 -0.00567 0.00380 -0.00187 3.12971 D212 -1.01894 -0.00010 -0.00417 0.00303 -0.00114 -1.02008 D213 -1.01132 -0.00002 -0.00277 -0.00138 -0.00415 -1.01547 D214 1.00671 0.00001 -0.00261 -0.00072 -0.00333 1.00339 D215 3.13969 0.00000 -0.00269 -0.00127 -0.00396 3.13573 D216 3.14022 -0.00003 -0.00092 -0.00167 -0.00259 3.13762 D217 -1.12494 0.00000 -0.00076 -0.00101 -0.00177 -1.12671 D218 1.00804 -0.00001 -0.00084 -0.00156 -0.00240 1.00563 D219 1.12223 0.00000 -0.00145 -0.00118 -0.00263 1.11960 D220 3.14026 0.00002 -0.00129 -0.00052 -0.00181 3.13845 D221 -1.00995 0.00001 -0.00137 -0.00107 -0.00244 -1.01239 D222 3.13732 0.00001 -0.00241 0.00087 -0.00154 3.13578 D223 -1.04949 0.00001 -0.00247 0.00100 -0.00147 -1.05096 D224 1.04097 0.00001 -0.00250 0.00090 -0.00160 1.03937 D225 1.00762 0.00000 -0.00229 0.00066 -0.00163 1.00599 D226 3.10399 0.00001 -0.00234 0.00079 -0.00155 3.10244 D227 -1.08873 0.00000 -0.00238 0.00069 -0.00169 -1.09042 D228 -1.01535 -0.00001 -0.00255 0.00018 -0.00237 -1.01771 D229 1.08102 -0.00001 -0.00261 0.00032 -0.00229 1.07873 D230 -3.11169 -0.00001 -0.00264 0.00021 -0.00243 -3.11412 Item Value Threshold Converged? Maximum Force 0.001725 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.382055 0.001800 NO RMS Displacement 0.067918 0.001200 NO Predicted change in Energy=-8.630695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.501492 -0.017276 -0.268542 2 6 0 2.598426 -1.113539 -0.359220 3 6 0 3.857530 -0.640896 0.382200 4 1 0 3.647909 -0.666632 1.451835 5 1 0 4.645675 -1.372403 0.179413 6 6 0 4.309712 0.768075 0.001471 7 1 0 4.614631 0.813886 -1.048469 8 6 0 2.872379 -1.381086 -1.855074 9 1 0 3.481394 -2.285130 -1.923623 10 1 0 3.416841 -0.580669 -2.350561 11 1 0 1.938532 -1.558240 -2.391458 12 6 0 2.057213 -2.398287 0.269566 13 1 0 2.816401 -3.177007 0.170941 14 1 0 1.148619 -2.739002 -0.227443 15 1 0 1.857200 -2.216958 1.320374 16 6 0 1.880152 1.474511 -0.455624 17 6 0 3.188450 1.764201 0.294524 18 1 0 2.973214 1.747815 1.363916 19 1 0 3.492234 2.782050 0.032508 20 6 0 2.006155 1.742242 -1.970090 21 1 0 2.082737 2.822701 -2.110249 22 1 0 2.885470 1.289683 -2.422133 23 1 0 1.117338 1.392212 -2.497768 24 6 0 0.749449 2.341886 0.096401 25 1 0 1.012401 3.390737 -0.060403 26 1 0 -0.195157 2.144711 -0.412052 27 1 0 0.643009 2.148217 1.158489 28 8 0 0.390633 -0.347595 -0.714472 29 1 0 -0.457928 -0.652594 0.855527 30 6 0 -0.067259 -0.508138 1.909335 31 1 0 -0.084430 -1.535406 2.327267 32 8 0 1.204153 -0.035367 1.808570 33 1 0 5.194375 1.036494 0.585901 34 6 0 -1.056546 0.402425 2.654724 35 1 0 -1.152895 1.352625 2.121122 36 1 0 -0.643346 0.636926 3.643656 37 6 0 -2.441899 -0.236408 2.822557 38 1 0 -2.863357 -0.461838 1.834016 39 1 0 -2.336414 -1.200464 3.336860 40 6 0 -3.427863 0.641462 3.601443 41 1 0 -3.012480 0.854529 4.595198 42 1 0 -3.527324 1.611645 3.097311 43 6 0 -4.816748 0.013080 3.761745 44 1 0 -5.234216 -0.196384 2.769257 45 1 0 -4.717029 -0.957701 4.262536 46 6 0 -5.791775 0.894401 4.548274 47 1 0 -6.773562 0.420983 4.639740 48 1 0 -5.420381 1.088602 5.559737 49 1 0 -5.933269 1.862190 4.056311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.553473 0.000000 3 C 2.522554 1.535721 0.000000 4 H 2.826386 2.140342 1.090285 0.000000 5 H 3.452957 2.132690 1.094256 1.764287 0.000000 6 C 2.928443 2.568865 1.527947 2.144742 2.173977 7 H 3.315230 2.873172 2.176329 3.062353 2.507691 8 C 2.501278 1.544088 2.554172 3.470956 2.698850 9 H 3.435471 2.144671 2.856886 3.747129 2.571260 10 H 2.884576 2.217925 2.768721 3.810380 2.921924 11 H 2.659389 2.182478 3.495319 4.299749 3.737986 12 C 2.503517 1.529334 2.518382 2.631863 2.785804 13 H 3.450511 2.141608 2.749625 2.938381 2.569614 14 H 2.744813 2.182071 3.480217 3.655290 3.776576 15 H 2.736747 2.141959 2.713938 2.372221 3.129003 16 C 1.550423 2.687603 3.014452 3.368658 4.019491 17 C 2.517247 3.009468 2.497969 2.731194 3.460497 18 H 2.818941 3.361103 2.729784 2.508485 3.733086 19 H 3.448175 4.015963 3.460100 3.732577 4.314103 20 C 2.499171 3.331842 3.826252 4.495286 4.613939 21 H 3.434415 4.338897 4.621547 5.226246 5.423108 22 H 2.874281 3.180169 3.540667 4.406371 4.117410 23 H 2.665273 3.611896 4.465019 5.122693 5.221068 24 C 2.502879 3.945411 4.317272 4.391976 5.383624 25 H 3.449215 4.784691 4.954263 5.069024 5.995472 26 H 2.751982 4.292212 4.981437 5.113401 6.012784 27 H 2.731808 4.094649 4.326075 4.127814 5.419842 28 O 1.241762 2.363731 3.648026 3.924859 4.467062 29 H 2.346590 3.321051 4.341353 4.148936 5.198270 30 C 2.728566 3.552285 4.213518 3.746584 5.094244 31 H 3.399719 3.820066 4.485809 3.930840 5.197474 32 O 2.098364 2.793881 3.072720 2.549058 4.035579 33 H 3.934194 3.500693 2.154596 2.458055 2.503814 34 C 3.907070 4.974016 5.513713 4.972094 6.464713 35 H 3.825297 5.128984 5.665893 5.251006 6.694731 36 H 4.509280 5.440242 5.703316 4.991814 6.634164 37 C 5.015301 6.024777 6.767699 6.256974 7.649209 38 H 4.865212 5.921661 6.878237 6.525686 7.742893 39 H 5.397071 6.166134 6.885352 6.296857 7.664763 40 C 6.301528 7.421794 8.067522 7.509891 8.997108 41 H 6.692679 7.739626 8.196504 7.520335 9.116234 42 H 6.266685 7.543146 8.184243 7.705978 9.176959 43 C 7.494283 8.557828 9.332315 8.800460 10.212252 44 H 7.391215 8.484033 9.410392 8.991600 10.281175 45 H 7.751456 8.654524 9.417029 8.829323 10.222724 46 C 8.787754 9.925260 10.621789 10.056460 11.539745 47 H 9.631190 10.732125 11.501059 10.952292 12.389904 48 H 9.116147 10.207093 10.764650 10.108886 11.676040 49 H 8.804114 10.056922 10.752873 10.245838 11.722072 6 7 8 9 10 6 C 0.000000 7 H 1.094280 0.000000 8 C 3.183013 2.916154 0.000000 9 H 3.703263 3.413799 1.092197 0.000000 10 H 2.854537 2.252760 1.087481 1.758303 0.000000 11 H 4.093940 3.819962 1.091404 1.768520 1.772771 12 C 3.895057 4.312269 2.492647 2.617474 3.466611 13 H 4.221655 4.543988 2.707989 2.371678 3.668715 14 H 4.726997 5.030938 2.732118 2.919737 3.782970 15 H 4.082247 4.732955 3.436967 3.628522 4.311112 16 C 2.571138 2.874938 3.331277 4.342107 3.189979 17 C 1.528194 2.177320 3.822761 4.626346 3.542182 18 H 2.145314 3.063670 4.490221 5.227887 4.406357 19 H 2.173783 2.510370 4.612904 5.431655 4.122206 20 C 3.184718 2.918112 3.243261 4.289313 2.744213 21 H 3.693273 3.401941 4.284912 5.299152 3.663402 22 H 2.859090 2.259056 2.730335 3.658268 1.945686 23 H 4.102072 3.829620 3.344309 4.409223 3.033421 24 C 3.893760 4.311049 4.709098 5.740496 4.652304 25 H 4.213602 4.537895 5.426845 6.463975 5.176700 26 H 4.728633 5.030923 4.891148 5.951921 4.922606 27 H 4.085118 4.735492 5.148556 6.100033 5.239695 28 O 4.137206 4.393490 2.920298 3.843032 3.448050 29 H 5.047583 5.613076 4.355341 5.089902 5.029712 30 C 4.942321 5.693544 4.855335 5.517445 5.503719 31 H 5.479401 6.244673 5.124306 5.598862 5.920515 32 O 3.681796 4.529379 4.244552 4.916963 4.742544 33 H 1.093726 1.748377 4.146651 4.501688 3.794424 34 C 5.997514 6.785661 6.241446 6.984062 6.784582 35 H 5.888522 6.603099 6.283800 7.146318 6.679526 36 H 6.149430 7.049374 6.831451 7.519740 7.341546 37 C 7.385916 8.116808 7.171615 7.861862 7.823331 38 H 7.504920 8.115202 6.881356 7.596058 7.547562 39 H 7.692266 8.462018 7.356652 7.918085 8.113621 40 C 8.534980 9.291562 8.576556 9.318214 9.152591 41 H 8.644321 9.488174 9.013076 9.722288 9.572854 42 H 8.468469 9.171442 8.627789 9.461329 9.094338 43 C 9.899593 10.617455 9.623669 10.318155 10.271553 44 H 9.983856 10.611101 9.407701 10.116711 10.059871 45 H 10.130006 10.882333 9.757228 10.355904 10.489759 46 C 11.078330 11.816231 11.011279 11.746766 11.600361 47 H 12.019691 12.735817 11.767507 12.472566 12.398062 48 H 11.210342 12.018541 11.395115 12.108854 11.977303 49 H 11.070568 11.765030 11.090660 11.899401 11.594832 11 12 13 14 15 11 H 0.000000 12 C 2.792994 0.000000 13 H 3.155463 1.092016 0.000000 14 H 2.588653 1.090251 1.769761 0.000000 15 H 3.770706 1.084935 1.778471 1.780550 0.000000 16 C 3.598394 3.944086 4.785997 4.282627 4.096540 17 C 4.451451 4.313541 4.956737 4.971137 4.321368 18 H 5.109149 4.384840 5.069680 5.098343 4.119078 19 H 5.208429 5.380649 5.998857 6.003510 5.414981 20 C 3.327958 4.707722 5.425820 4.884028 5.150204 21 H 4.392326 5.737847 6.460541 5.945593 6.100673 22 H 3.001383 4.640299 5.165280 4.905468 5.230701 23 H 3.064446 4.786375 5.557570 4.714051 5.305819 24 C 4.776437 4.920313 5.893728 5.106823 4.848534 25 H 5.548325 5.891800 6.814925 6.133527 5.836649 26 H 4.709833 5.116308 6.142479 5.068576 5.122268 27 H 5.293235 4.843641 5.835829 5.105033 4.533786 28 O 2.583396 2.819780 3.830650 2.555498 3.128249 29 H 4.135955 3.117167 4.190770 2.847264 2.832514 30 C 4.860322 3.282512 4.296553 3.319779 2.640167 31 H 5.134128 3.092787 3.969813 3.081493 2.290911 32 O 4.527549 2.946123 3.892439 3.384978 2.328979 33 H 5.118382 4.662571 4.855980 5.593214 4.718171 34 C 6.186975 4.819592 5.829343 4.799813 4.139031 35 H 6.196244 5.272798 6.330568 5.249204 4.737488 36 H 6.921521 5.281101 6.210933 5.439985 4.449160 37 C 6.936957 5.606558 6.582394 5.334538 4.966023 38 H 6.489597 5.514467 6.511345 5.052825 5.062403 39 H 7.156591 5.490631 6.362489 5.216973 4.762969 40 C 8.339769 7.101235 8.083309 6.857994 6.426953 41 H 8.896479 7.415773 8.354830 7.313417 6.623615 42 H 8.369608 7.433892 8.469810 7.200456 6.841696 43 C 9.271718 8.078449 9.018619 7.685907 7.448150 44 H 8.940690 8.016344 8.969269 7.495712 7.514663 45 H 9.430417 7.994338 8.855452 7.598603 7.311807 46 C 10.673939 9.526581 10.480368 9.174866 8.866042 47 H 11.369066 10.248380 11.175110 9.820180 9.615975 48 H 11.152617 9.800955 10.727494 9.554777 9.047768 49 H 10.734911 9.815238 10.818795 9.469670 9.209571 16 17 18 19 20 16 C 0.000000 17 C 1.535672 0.000000 18 H 2.140142 1.090960 0.000000 19 H 2.132309 1.094054 1.763993 0.000000 20 C 1.543102 2.554756 3.471431 2.701857 0.000000 21 H 2.143931 2.850606 3.744082 2.565101 1.092201 22 H 2.216300 2.774381 3.814676 2.936084 1.087358 23 H 2.181515 3.496395 4.299225 3.738192 1.091312 24 C 1.528254 2.514299 2.627670 2.778614 2.491841 25 H 2.140353 2.739850 2.927911 2.555133 2.711455 26 H 2.181278 3.477475 3.653787 3.768380 2.726764 27 H 2.142374 2.715359 2.373263 3.128524 3.436713 28 O 2.367644 3.647675 3.921755 4.469070 2.924706 29 H 3.422032 4.410407 4.218194 5.298860 4.448714 30 C 3.649156 4.286115 3.825086 5.197866 4.940971 31 H 4.545730 5.072593 4.588766 6.057960 5.794895 32 O 2.804155 3.077047 2.550889 4.040737 4.252220 33 H 3.501530 2.153647 2.458625 2.500099 4.146796 34 C 4.409970 5.044301 4.440184 5.764550 5.706502 35 H 3.981690 4.727910 4.213587 5.289876 5.183572 36 H 4.886071 5.212494 4.417103 5.894487 6.305214 37 C 5.688043 6.488005 5.948800 7.218684 6.831523 38 H 5.611842 6.629453 6.258524 7.359469 6.560590 39 H 6.270395 6.969159 6.385688 7.794376 7.461980 40 C 6.732665 7.481434 6.870541 8.075095 7.860169 41 H 7.059251 7.600975 6.860588 8.175866 8.311302 42 H 6.471704 7.278771 6.729056 7.748359 7.504332 43 C 8.048008 8.897822 8.333210 9.519117 9.077221 44 H 7.987864 8.994971 8.550836 9.618305 8.868070 45 H 8.467554 9.254754 8.652263 9.963477 9.557014 46 C 9.177907 9.974737 9.364480 10.495150 10.198805 47 H 10.097496 10.951111 10.367794 11.497295 11.068831 48 H 9.467379 10.113895 9.407014 10.623217 10.596178 49 H 9.030913 9.867441 9.305241 10.289667 9.968268 21 22 23 24 25 21 H 0.000000 22 H 1.758351 0.000000 23 H 1.768748 1.772717 0.000000 24 C 2.622622 3.465939 2.786922 0.000000 25 H 2.381208 3.674314 3.153706 1.092620 0.000000 26 H 2.921018 3.776475 2.576647 1.090725 1.770433 27 H 3.634886 4.311214 3.763609 1.084836 1.779327 28 O 3.855151 3.438167 2.595220 2.831885 3.845715 29 H 5.227665 5.068905 4.231699 3.316767 4.398786 30 C 5.645709 5.541875 4.943395 3.475109 4.499640 31 H 6.586446 6.273614 5.770282 4.550331 5.583090 32 O 4.929261 4.741459 4.537628 2.964728 3.907431 33 H 4.487990 3.800450 5.124235 4.658436 4.842424 34 C 6.198210 6.488544 5.679228 3.683497 4.536790 35 H 5.525843 6.078941 5.146812 2.949076 3.688016 36 H 6.731758 7.047867 6.433316 4.174900 4.903573 37 C 7.359555 7.629979 6.605030 4.925873 5.779258 38 H 7.128062 7.364213 6.168288 4.892090 5.783827 39 H 8.086146 8.163021 7.259012 5.707134 6.620807 40 C 8.230914 8.749962 7.643484 5.711978 6.378368 41 H 8.648581 9.177042 8.225245 6.050084 6.656323 42 H 7.749718 8.467104 7.275022 5.275367 5.809082 43 C 9.485630 9.959629 8.734808 7.059790 7.745732 44 H 9.298509 9.751319 8.402822 7.027889 7.739163 45 H 10.056871 10.369837 9.233830 7.624063 8.391846 46 C 10.491054 11.137208 9.880807 8.043755 8.588854 47 H 11.391428 11.996733 10.684269 8.995971 9.567236 48 H 10.868881 11.521191 10.380623 8.335800 8.846835 49 H 10.159006 10.957562 9.637836 7.782655 8.217428 26 27 28 29 30 26 H 0.000000 27 H 1.780206 0.000000 28 O 2.578022 3.130616 0.000000 29 H 3.082323 3.024631 1.810518 0.000000 30 C 3.527436 2.850346 2.668296 1.133138 0.000000 31 H 4.589051 3.932466 3.299812 1.756382 1.109162 32 O 3.412033 2.346386 2.669278 2.012902 1.360203 33 H 5.592057 4.720033 5.165521 5.905441 5.641112 34 C 3.630794 2.859195 3.742772 2.169913 1.537343 35 H 2.821636 2.187442 3.648811 2.470954 2.164694 36 H 4.350064 3.180372 4.586031 3.077484 2.156599 37 C 4.602202 4.239365 4.532788 2.824634 2.558658 38 H 4.354103 4.423045 4.134766 2.603828 2.797495 39 H 5.461641 4.983566 4.957566 3.160046 2.768792 40 C 5.368266 4.980997 5.846902 4.246781 3.934269 41 H 5.888499 5.181428 6.420192 4.773080 4.212487 42 H 4.868585 4.630186 5.806780 4.424203 4.228099 43 C 6.582061 6.414413 6.876293 5.280960 5.124523 44 H 6.402622 6.529434 6.618018 5.165600 5.247295 45 H 7.205835 6.929058 7.157586 5.462668 5.230681 46 C 7.582232 7.380321 8.213478 6.669295 6.457647 47 H 8.471556 8.373051 8.976858 7.440435 7.300198 48 H 8.005036 7.566932 8.671577 7.056012 6.673150 49 H 7.278188 7.192122 8.224065 6.822647 6.681170 31 32 33 34 35 31 H 0.000000 32 O 2.044409 0.000000 33 H 6.124769 4.308791 0.000000 34 C 2.192585 2.453243 6.614838 0.000000 35 H 3.086234 2.753159 6.537941 1.094027 0.000000 36 H 2.600826 2.689381 6.602159 1.097138 1.757833 37 C 2.736854 3.789760 8.058262 1.534756 2.162999 38 H 3.019649 4.089885 8.290345 2.164504 2.510057 39 H 2.490561 4.028490 8.323733 2.161626 3.065453 40 C 4.188176 5.012789 9.142894 2.564480 2.805812 41 H 4.407808 5.131978 9.135646 2.792044 3.134837 42 H 4.727623 5.173043 9.094284 2.786187 2.580300 43 C 5.181734 6.329966 10.552532 3.939060 4.232002 44 H 5.339347 6.511638 10.725788 4.221920 4.413240 45 H 5.053709 6.475572 10.757805 4.223048 4.756712 46 C 6.588674 7.570564 11.679729 5.123471 5.255496 47 H 7.342988 8.477483 12.650849 6.051851 6.229229 48 H 6.768061 7.695388 11.722406 5.287059 5.486822 49 H 6.981559 7.719835 11.685460 5.279941 5.182334 36 37 38 39 40 36 H 0.000000 37 C 2.161414 0.000000 38 H 3.067658 1.098024 0.000000 39 H 2.517262 1.097744 1.755499 0.000000 40 C 2.784841 1.532789 2.158642 2.157303 0.000000 41 H 2.562338 2.158231 3.062545 2.502694 1.097948 42 H 3.092879 2.160772 2.517161 3.063268 1.097860 43 C 4.221423 2.565974 2.785214 2.793792 1.532828 44 H 4.747111 2.793112 2.562443 3.118911 2.158108 45 H 4.418228 2.787475 3.095107 2.565762 2.157850 46 C 5.233636 3.934272 4.216896 4.218472 2.559013 47 H 6.214368 4.743166 4.892971 4.900497 3.510039 48 H 5.166763 4.256661 4.777367 4.437551 2.829307 49 H 5.445626 4.256281 4.445679 4.778580 2.823852 41 42 43 44 45 41 H 0.000000 42 H 1.755550 0.000000 43 C 2.158255 2.158587 0.000000 44 H 3.061795 2.508001 1.096898 0.000000 45 H 2.510046 3.061811 1.096882 1.754128 0.000000 46 C 2.779977 2.783428 1.531677 2.159997 2.160326 47 H 3.786250 3.786136 2.183205 2.499887 2.504473 48 H 2.604441 3.149727 2.180344 3.077763 2.522854 49 H 3.136366 2.602119 2.180045 2.526442 3.077914 46 47 48 49 46 C 0.000000 47 H 1.093800 0.000000 48 H 1.094854 1.767261 0.000000 49 H 1.094834 1.767359 1.766856 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8285156 0.1651349 0.1561473 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1503.4829274802 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02040 SCF Done: E(RB3LYP) = -795.600366659 A.U. after 12 cycles Convg = 0.5487D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002979767 -0.001145704 0.002129415 2 6 0.000434181 -0.000045843 -0.001419302 3 6 0.000028557 -0.000156614 -0.000904670 4 1 0.000271269 -0.000694948 0.001210778 5 1 0.000130301 0.000116445 0.000167531 6 6 -0.000035179 0.000021194 0.000018258 7 1 0.000053343 0.000124401 0.000140284 8 6 -0.000076230 -0.000938564 0.000137964 9 1 -0.000053849 -0.000051103 -0.000218582 10 1 0.000176499 -0.000512532 0.000280215 11 1 0.000258308 -0.000080709 -0.000003152 12 6 0.000234617 0.001949019 0.000378770 13 1 0.000112726 0.000149312 0.000084080 14 1 -0.000008288 0.000113763 -0.000059411 15 1 -0.000823185 -0.002861602 0.001903234 16 6 0.000327729 0.000454596 -0.000736118 17 6 -0.000145512 0.000042757 -0.000611013 18 1 -0.000071452 0.000843147 0.000825886 19 1 0.000178132 0.000015242 0.000160839 20 6 -0.000253730 0.000812219 -0.000215017 21 1 -0.000053774 -0.000028126 -0.000139432 22 1 -0.000280466 0.000549013 0.000088881 23 1 0.000147316 0.000095548 0.000016051 24 6 0.000872383 -0.000975125 0.000047632 25 1 -0.000040523 -0.000227543 0.000023220 26 1 0.000067176 -0.000094727 0.000019391 27 1 -0.001661060 0.001685952 0.001006210 28 8 0.002703425 0.001015179 0.000813255 29 1 -0.000888738 0.001018045 0.001973658 30 6 0.002536316 -0.001613725 -0.002814576 31 1 -0.001027818 0.000686953 0.001625333 32 8 0.000538363 0.000333961 -0.007575580 33 1 -0.000035893 -0.000095493 0.000117892 34 6 -0.001717837 -0.000593685 0.002092297 35 1 0.000066642 0.000117196 -0.000045922 36 1 0.000188879 -0.000218081 -0.000156776 37 6 0.000781938 0.000084147 -0.000455155 38 1 0.000240452 0.000074735 -0.000033189 39 1 -0.000100583 -0.000023348 -0.000028759 40 6 0.000153219 -0.000049746 0.000123679 41 1 -0.000090442 0.000110282 -0.000007899 42 1 -0.000001914 -0.000030640 -0.000039535 43 6 -0.000048471 0.000093336 0.000041818 44 1 0.000036584 -0.000008942 0.000005024 45 1 -0.000045272 -0.000030769 0.000008285 46 6 -0.000043586 -0.000047481 0.000026431 47 1 -0.000033198 0.000021378 0.000025430 48 1 0.000012818 0.000001219 -0.000009371 49 1 -0.000034409 -0.000003987 -0.000018284 ------------------------------------------------------------------- Cartesian Forces: Max 0.007575580 RMS 0.001018967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001667850 RMS 0.000315784 Search for a local minimum. Step number 8 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.01D-03 DEPred=-8.63D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 7.19D-01 DXNew= 2.4000D+00 2.1583D+00 Trust test= 1.17D+00 RLast= 7.19D-01 DXMaxT set to 2.16D+00 Eigenvalues --- 0.00150 0.00230 0.00240 0.00285 0.00329 Eigenvalues --- 0.00347 0.00441 0.00588 0.00656 0.00778 Eigenvalues --- 0.00852 0.00883 0.01167 0.01467 0.01858 Eigenvalues --- 0.01966 0.02078 0.02249 0.02357 0.02530 Eigenvalues --- 0.02792 0.02865 0.03045 0.03155 0.03310 Eigenvalues --- 0.03401 0.03433 0.03443 0.03445 0.03549 Eigenvalues --- 0.03968 0.04024 0.04236 0.04360 0.04575 Eigenvalues --- 0.04786 0.04791 0.04799 0.04819 0.04923 Eigenvalues --- 0.05045 0.05159 0.05198 0.05281 0.05449 Eigenvalues --- 0.05489 0.05490 0.05568 0.05795 0.05796 Eigenvalues --- 0.05888 0.05976 0.06065 0.06259 0.06427 Eigenvalues --- 0.06703 0.07092 0.07420 0.07732 0.07869 Eigenvalues --- 0.08208 0.08434 0.08478 0.08523 0.08598 Eigenvalues --- 0.08721 0.09006 0.09768 0.10317 0.10767 Eigenvalues --- 0.10978 0.11265 0.11336 0.12276 0.12285 Eigenvalues --- 0.12335 0.12381 0.13631 0.14800 0.15063 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16058 0.16158 0.17516 Eigenvalues --- 0.21136 0.21903 0.21908 0.21939 0.22005 Eigenvalues --- 0.22281 0.23353 0.24498 0.24747 0.25460 Eigenvalues --- 0.26250 0.26678 0.27480 0.27792 0.27987 Eigenvalues --- 0.28080 0.28244 0.28907 0.29148 0.29269 Eigenvalues --- 0.29754 0.29941 0.31050 0.31847 0.32782 Eigenvalues --- 0.33367 0.33923 0.33925 0.34029 0.34030 Eigenvalues --- 0.34055 0.34078 0.34142 0.34260 0.34260 Eigenvalues --- 0.34271 0.34302 0.34368 0.34378 0.34528 Eigenvalues --- 0.34606 0.34621 0.34737 0.34780 0.34896 Eigenvalues --- 0.34927 0.34987 0.35368 0.35452 0.36901 Eigenvalues --- 0.824281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.21757666D-04. DIIS coeffs: 1.27560 -0.50063 0.30952 -0.08448 Iteration 1 RMS(Cart)= 0.01711814 RMS(Int)= 0.00033647 Iteration 2 RMS(Cart)= 0.00071415 RMS(Int)= 0.00020037 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00020037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93564 0.00123 -0.00064 0.00377 0.00311 2.93875 R2 2.92987 0.00142 -0.00072 0.00394 0.00320 2.93308 R3 2.34659 -0.00167 0.00195 0.00026 0.00219 2.34878 R4 4.43441 0.00009 -0.01931 0.01133 -0.00792 4.42649 R5 5.15624 -0.00029 -0.02478 -0.02645 -0.05118 5.10506 R6 3.96533 -0.00068 -0.02880 -0.05290 -0.08163 3.88371 R7 2.90209 -0.00001 0.00006 0.00008 -0.00022 2.90188 R8 2.91790 0.00014 -0.00110 0.00157 0.00046 2.91837 R9 2.89002 -0.00021 0.00006 0.00328 0.00318 2.89320 R10 2.06034 0.00033 0.00007 0.00028 0.00014 2.06048 R11 2.06784 -0.00001 0.00008 0.00004 0.00013 2.06797 R12 2.88740 0.00060 0.00007 0.00126 0.00101 2.88842 R13 4.81702 0.00007 -0.01775 -0.01865 -0.03610 4.78092 R14 2.06789 -0.00012 0.00006 -0.00017 -0.00010 2.06779 R15 2.88787 0.00060 0.00005 0.00102 0.00074 2.88861 R16 2.06684 0.00001 0.00006 0.00006 0.00012 2.06696 R17 2.06395 0.00002 0.00013 -0.00028 -0.00014 2.06381 R18 2.05504 -0.00041 -0.00021 0.00046 0.00026 2.05530 R19 2.06245 -0.00020 0.00009 -0.00046 -0.00037 2.06209 R20 2.06361 -0.00004 -0.00001 -0.00051 -0.00052 2.06309 R21 2.06028 0.00000 -0.00026 0.00010 -0.00016 2.06012 R22 2.05023 0.00039 -0.00040 0.00086 0.00050 2.05073 R23 4.98919 -0.00009 -0.00545 -0.01002 -0.01539 4.97380 R24 4.40113 0.00054 -0.00050 0.00749 0.00731 4.40845 R25 2.90200 0.00009 -0.00013 0.00014 -0.00036 2.90164 R26 2.91604 0.00044 -0.00086 0.00170 0.00084 2.91688 R27 2.88798 -0.00020 0.00014 0.00206 0.00181 2.88979 R28 2.06162 0.00022 -0.00001 -0.00045 -0.00063 2.06098 R29 2.06746 0.00002 0.00003 0.00007 0.00010 2.06757 R30 4.82048 0.00011 -0.02195 -0.02240 -0.04403 4.77645 R31 2.06396 -0.00001 0.00010 -0.00031 -0.00021 2.06375 R32 2.05481 -0.00049 -0.00025 0.00023 -0.00003 2.05478 R33 2.06228 -0.00016 -0.00001 -0.00019 -0.00020 2.06208 R34 2.06475 -0.00023 0.00000 -0.00064 -0.00063 2.06412 R35 2.06117 -0.00006 -0.00018 0.00012 -0.00006 2.06112 R36 2.05004 0.00034 -0.00019 0.00048 0.00039 2.05044 R37 4.43403 0.00083 -0.00497 0.00343 -0.00125 4.43277 R38 3.42138 0.00094 -0.01594 0.00543 -0.01036 3.41103 R39 5.04235 -0.00043 -0.01464 -0.02059 -0.03517 5.00717 R40 5.04420 -0.00143 -0.01411 -0.04124 -0.05549 4.98872 R41 2.14132 -0.00110 0.00145 -0.00200 -0.00043 2.14089 R42 2.09601 -0.00001 -0.00077 0.00087 0.00010 2.09612 R43 2.57041 0.00031 -0.00034 0.00131 0.00061 2.57102 R44 2.90516 0.00085 -0.00328 0.00395 0.00067 2.90583 R45 2.06741 0.00012 -0.00018 0.00037 0.00019 2.06761 R46 2.07329 -0.00012 -0.00001 -0.00067 -0.00068 2.07261 R47 2.90027 -0.00086 -0.00015 -0.00074 -0.00089 2.89938 R48 2.07497 -0.00007 0.00009 -0.00020 -0.00011 2.07486 R49 2.07443 0.00000 -0.00015 -0.00009 -0.00024 2.07420 R50 2.89655 0.00017 -0.00017 0.00041 0.00024 2.89679 R51 2.07482 -0.00002 0.00005 -0.00008 -0.00003 2.07479 R52 2.07465 -0.00001 -0.00003 -0.00006 -0.00009 2.07456 R53 2.89663 0.00014 -0.00014 0.00063 0.00049 2.89711 R54 2.07284 -0.00001 -0.00002 -0.00003 -0.00006 2.07278 R55 2.07281 0.00002 -0.00002 0.00007 0.00005 2.07286 R56 2.89445 0.00006 -0.00004 0.00024 0.00020 2.89465 R57 2.06698 0.00002 -0.00001 0.00006 0.00005 2.06703 R58 2.06897 -0.00001 -0.00001 0.00000 -0.00002 2.06896 R59 2.06894 0.00001 -0.00001 0.00004 0.00003 2.06896 A1 2.09382 0.00008 -0.00106 -0.00202 -0.00324 2.09058 A2 2.00755 0.00005 -0.00140 -0.00039 -0.00176 2.00579 A3 2.01143 0.00003 0.00305 0.00614 0.00918 2.02062 A4 1.90246 -0.00011 0.00243 0.00360 0.00601 1.90847 A5 1.72314 -0.00002 0.00098 0.00364 0.00466 1.72779 A6 2.01651 -0.00015 -0.00089 -0.00255 -0.00345 2.01306 A7 2.12027 -0.00017 -0.00022 -0.00079 -0.00100 2.11927 A8 1.99306 0.00007 0.00009 0.00267 0.00282 1.99588 A9 1.73386 -0.00007 -0.00080 0.00151 0.00072 1.73458 A10 0.93375 -0.00013 0.00521 0.00487 0.01002 0.94377 A11 1.91088 -0.00022 -0.00029 -0.00169 -0.00206 1.90881 A12 1.87979 0.00074 0.00149 0.00375 0.00532 1.88511 A13 1.89541 -0.00023 -0.00015 -0.00242 -0.00251 1.89290 A14 1.95580 -0.00012 0.00019 0.00022 0.00043 1.95623 A15 1.92857 0.00009 0.00017 -0.00036 -0.00029 1.92828 A16 1.89182 -0.00025 -0.00140 0.00053 -0.00085 1.89096 A17 1.88467 -0.00012 -0.00065 -0.00175 -0.00268 1.88199 A18 1.87058 -0.00003 0.00022 0.00157 0.00183 1.87241 A19 1.98902 0.00026 -0.00027 0.00172 0.00164 1.99066 A20 1.88022 -0.00012 0.00044 -0.00058 -0.00005 1.88017 A21 1.89982 -0.00015 0.00034 -0.00035 0.00006 1.89989 A22 1.93597 0.00012 -0.00006 -0.00074 -0.00093 1.93504 A23 1.89207 -0.00003 -0.00369 -0.00812 -0.01163 1.88043 A24 1.93922 0.00013 -0.00008 -0.00006 -0.00007 1.93916 A25 1.91363 0.00005 0.00008 0.00402 0.00390 1.91753 A26 1.90978 -0.00017 0.00011 -0.00158 -0.00143 1.90835 A27 1.94030 0.00002 -0.00012 -0.00101 -0.00106 1.93924 A28 1.85150 0.00001 -0.00003 -0.00086 -0.00092 1.85059 A29 1.90819 -0.00006 0.00005 -0.00075 -0.00065 1.90754 A30 1.87880 0.00021 -0.00043 0.00167 0.00124 1.88004 A31 1.98525 -0.00005 0.00055 -0.00188 -0.00133 1.98392 A32 1.93096 0.00022 -0.00059 0.00272 0.00213 1.93309 A33 1.87702 -0.00022 0.00009 -0.00119 -0.00110 1.87592 A34 1.88800 -0.00023 0.00025 -0.00194 -0.00169 1.88630 A35 1.90068 0.00004 0.00014 0.00046 0.00060 1.90128 A36 1.89220 -0.00020 0.00041 -0.00201 -0.00171 1.89049 A37 1.94983 -0.00035 -0.00030 -0.00278 -0.00290 1.94693 A38 1.89975 0.00075 -0.00172 0.00895 0.00713 1.90688 A39 1.89163 0.00020 0.00070 -0.00011 0.00057 1.89220 A40 1.91222 -0.00041 0.00071 -0.00261 -0.00174 1.91047 A41 1.91784 0.00000 0.00023 -0.00158 -0.00144 1.91640 A42 2.04723 -0.00048 -0.00072 0.00124 0.00049 2.04772 A43 1.99465 -0.00080 -0.00408 -0.01533 -0.01933 1.97532 A44 1.90777 -0.00024 -0.00032 -0.00120 -0.00161 1.90616 A45 1.88106 0.00071 0.00155 0.00273 0.00434 1.88540 A46 1.89844 -0.00022 0.00058 -0.00167 -0.00097 1.89747 A47 1.95748 -0.00006 -0.00007 0.00084 0.00083 1.95831 A48 1.92496 0.00020 -0.00062 0.00039 -0.00043 1.92453 A49 1.89278 -0.00039 -0.00102 -0.00113 -0.00211 1.89067 A50 1.99155 0.00018 -0.00014 0.00123 0.00130 1.99285 A51 1.89963 -0.00008 0.00071 0.00035 0.00109 1.90072 A52 1.93561 0.00010 -0.00020 -0.00069 -0.00101 1.93460 A53 1.88379 -0.00010 -0.00089 -0.00218 -0.00333 1.88047 A54 1.87033 0.00003 0.00012 0.00159 0.00172 1.87205 A55 1.87917 -0.00015 0.00041 -0.00043 0.00009 1.87926 A56 1.89462 -0.00001 -0.00337 -0.00767 -0.01088 1.88373 A57 1.87896 0.00008 -0.00001 0.00086 0.00085 1.87981 A58 1.98431 0.00026 0.00055 -0.00008 0.00047 1.98478 A59 1.93093 0.00006 -0.00073 0.00148 0.00075 1.93168 A60 1.87725 -0.00024 -0.00002 -0.00076 -0.00078 1.87647 A61 1.88846 -0.00012 0.00036 -0.00169 -0.00133 1.88713 A62 1.90087 -0.00006 -0.00012 0.00002 -0.00010 1.90077 A63 1.89118 -0.00017 0.00023 -0.00116 -0.00107 1.89010 A64 1.94955 -0.00022 0.00002 -0.00207 -0.00187 1.94768 A65 1.90171 0.00067 -0.00099 0.00612 0.00505 1.90676 A66 1.89131 0.00011 0.00018 -0.00052 -0.00035 1.89096 A67 1.91292 -0.00039 0.00036 -0.00079 -0.00028 1.91264 A68 1.91680 -0.00002 0.00022 -0.00162 -0.00150 1.91529 A69 1.99755 -0.00077 -0.00572 -0.01535 -0.02095 1.97660 A70 0.85383 0.00011 0.00290 0.01052 0.01335 0.86718 A71 1.06935 0.00037 0.00245 0.00567 0.00807 1.07742 A72 2.06720 0.00064 -0.00548 -0.00184 -0.00747 2.05974 A73 2.27894 0.00027 0.00123 0.00608 0.00768 2.28662 A74 1.26033 0.00029 0.00221 0.00375 0.00593 1.26626 A75 1.53212 0.00070 0.00176 0.01244 0.01409 1.54621 A76 1.04244 0.00037 -0.00809 -0.01037 -0.01853 1.02392 A77 2.85987 -0.00075 -0.00311 -0.00970 -0.01302 2.84685 A78 2.01407 0.00056 -0.00565 0.00027 -0.00541 2.00866 A79 2.15503 0.00045 0.00152 0.00755 0.00920 2.16423 A80 1.79981 0.00040 -0.00225 0.00128 -0.00086 1.79895 A81 1.87305 -0.00006 -0.00127 0.00452 0.00313 1.87619 A82 1.88027 -0.00001 0.00056 -0.00611 -0.00575 1.87452 A83 1.94367 0.00079 -0.00267 0.00049 -0.00240 1.94127 A84 1.93468 -0.00090 0.00440 -0.00343 0.00064 1.93532 A85 2.01701 -0.00015 0.00086 0.00308 0.00454 2.02155 A86 1.29507 0.00019 0.00662 0.01028 0.01690 1.31197 A87 1.32930 0.00044 0.00347 0.00932 0.01263 1.34194 A88 1.29029 0.00022 0.00731 0.01109 0.01849 1.30877 A89 1.31978 0.00040 0.00553 0.01018 0.01570 1.33549 A90 1.01205 0.00008 0.00221 0.00613 0.00794 1.01998 A91 1.02846 0.00010 0.00513 0.01073 0.01575 1.04421 A92 2.00530 0.00030 0.00818 0.01725 0.02492 2.03023 A93 1.70211 0.00000 0.00702 0.01269 0.01971 1.72182 A94 2.53291 -0.00024 -0.00031 -0.00270 -0.00390 2.52901 A95 2.00844 0.00029 0.00790 0.01830 0.02576 2.03419 A96 2.64814 0.00084 0.00879 0.01864 0.02687 2.67501 A97 1.34668 0.00042 0.00193 0.00582 0.00766 1.35434 A98 1.00868 0.00012 0.00232 0.00524 0.00708 1.01576 A99 1.69952 -0.00002 0.00793 0.01303 0.02101 1.72053 A100 2.70011 0.00024 -0.00111 0.00055 -0.00161 2.69850 A101 1.34292 0.00027 0.00441 0.00621 0.01064 1.35356 A102 1.69153 0.00013 -0.00345 -0.00433 -0.00758 1.68395 A103 1.91200 0.00016 -0.00016 0.00039 0.00020 1.91220 A104 1.89788 -0.00005 0.00144 0.00328 0.00472 1.90259 A105 1.96854 -0.00052 -0.00143 -0.00299 -0.00444 1.96411 A106 1.86206 -0.00005 0.00087 0.00043 0.00129 1.86336 A107 1.91279 0.00010 -0.00136 -0.00254 -0.00392 1.90887 A108 1.90747 0.00039 0.00081 0.00169 0.00251 1.90998 A109 1.91078 -0.00022 0.00094 -0.00307 -0.00213 1.90865 A110 1.90715 0.00010 -0.00068 0.00170 0.00101 1.90816 A111 1.97992 0.00006 -0.00141 0.00054 -0.00087 1.97905 A112 1.85290 0.00001 0.00020 0.00001 0.00021 1.85311 A113 1.90516 0.00010 0.00039 0.00001 0.00040 1.90556 A114 1.90362 -0.00004 0.00066 0.00080 0.00146 1.90508 A115 1.90468 0.00010 0.00005 0.00123 0.00128 1.90596 A116 1.90822 -0.00008 0.00035 -0.00121 -0.00086 1.90736 A117 1.98362 0.00006 -0.00028 0.00087 0.00058 1.98420 A118 1.85293 -0.00001 0.00000 -0.00029 -0.00029 1.85263 A119 1.90466 -0.00007 -0.00004 -0.00012 -0.00016 1.90451 A120 1.90520 -0.00001 -0.00006 -0.00055 -0.00061 1.90459 A121 1.90552 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0.01238 -3.02948 D188 1.12259 -0.00024 0.02043 -0.01173 0.00882 1.13141 D189 -2.97010 -0.00014 0.02354 -0.00319 0.02051 -2.94959 D190 1.28417 -0.00015 0.02178 -0.00576 0.01618 1.30035 D191 -0.83456 -0.00026 0.02069 -0.00823 0.01262 -0.82194 D192 1.08076 -0.00031 0.02264 -0.00341 0.01940 1.10017 D193 -0.94815 -0.00031 0.02088 -0.00598 0.01507 -0.93308 D194 -3.06688 -0.00042 0.01978 -0.00845 0.01151 -3.05537 D195 -1.03961 0.00003 0.01119 0.01728 0.02846 -1.01115 D196 0.98287 -0.00003 0.01157 0.01652 0.02808 1.01096 D197 3.11091 0.00003 0.01096 0.01915 0.03010 3.14101 D198 1.09549 -0.00006 0.00900 0.01388 0.02289 1.11838 D199 3.11797 -0.00011 0.00938 0.01313 0.02252 3.14049 D200 -1.03718 -0.00006 0.00877 0.01576 0.02454 -1.01264 D201 3.13030 0.00017 0.00974 0.01391 0.02365 -3.12923 D202 -1.13040 0.00011 0.01012 0.01316 0.02328 -1.10712 D203 0.99763 0.00017 0.00951 0.01579 0.02530 1.02293 D204 -1.01999 -0.00008 0.00134 -0.00116 0.00018 -1.01981 D205 0.99971 -0.00008 0.00156 -0.00149 0.00007 0.99978 D206 3.13310 -0.00011 0.00154 -0.00250 -0.00096 3.13215 D207 3.12740 0.00009 0.00081 0.00242 0.00323 3.13063 D208 -1.13608 0.00009 0.00102 0.00209 0.00311 -1.13297 D209 0.99731 0.00007 0.00101 0.00108 0.00209 0.99940 D210 1.11001 0.00005 -0.00001 0.00197 0.00196 1.11196 D211 3.12971 0.00005 0.00021 0.00163 0.00184 3.13155 D212 -1.02008 0.00002 0.00019 0.00063 0.00082 -1.01927 D213 -1.01547 0.00008 -0.00067 0.00260 0.00193 -1.01353 D214 1.00339 0.00006 -0.00048 0.00216 0.00168 1.00507 D215 3.13573 0.00006 -0.00064 0.00254 0.00190 3.13763 D216 3.13762 -0.00004 -0.00051 0.00051 0.00000 3.13762 D217 -1.12671 -0.00006 -0.00033 0.00007 -0.00025 -1.12696 D218 1.00563 -0.00006 -0.00048 0.00045 -0.00003 1.00560 D219 1.11960 0.00001 -0.00046 0.00123 0.00078 1.12037 D220 3.13845 -0.00001 -0.00027 0.00079 0.00052 3.13897 D221 -1.01239 0.00000 -0.00043 0.00117 0.00075 -1.01165 D222 3.13578 -0.00001 0.00001 0.00138 0.00139 3.13716 D223 -1.05096 0.00000 0.00004 0.00148 0.00152 -1.04944 D224 1.03937 0.00000 0.00001 0.00145 0.00146 1.04083 D225 1.00599 0.00000 -0.00004 0.00157 0.00152 1.00751 D226 3.10244 0.00000 -0.00001 0.00167 0.00165 3.10409 D227 -1.09042 0.00000 -0.00005 0.00164 0.00159 -1.08883 D228 -1.01771 0.00003 -0.00018 0.00205 0.00187 -1.01585 D229 1.07873 0.00003 -0.00015 0.00215 0.00200 1.08073 D230 -3.11412 0.00003 -0.00019 0.00212 0.00194 -3.11218 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.087394 0.001800 NO RMS Displacement 0.017109 0.001200 NO Predicted change in Energy=-3.054889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.493650 -0.016494 -0.262693 2 6 0 2.590616 -1.114410 -0.360885 3 6 0 3.846490 -0.648045 0.389694 4 1 0 3.629131 -0.682150 1.457622 5 1 0 4.636205 -1.377965 0.186939 6 6 0 4.302954 0.763935 0.023337 7 1 0 4.622286 0.816011 -1.021958 8 6 0 2.871795 -1.375977 -1.856709 9 1 0 3.467365 -2.288607 -1.928323 10 1 0 3.433451 -0.580448 -2.341051 11 1 0 1.940804 -1.535460 -2.403118 12 6 0 2.043530 -2.402959 0.259073 13 1 0 2.805471 -3.179206 0.165378 14 1 0 1.142050 -2.741809 -0.251789 15 1 0 1.828835 -2.231900 1.308981 16 6 0 1.877105 1.475532 -0.452143 17 6 0 3.180819 1.762509 0.306590 18 1 0 2.954842 1.746819 1.373432 19 1 0 3.490097 2.779508 0.047486 20 6 0 2.011643 1.745621 -1.965910 21 1 0 2.083290 2.826396 -2.105363 22 1 0 2.896288 1.298638 -2.413041 23 1 0 1.128356 1.392201 -2.500354 24 6 0 0.744340 2.346337 0.092868 25 1 0 1.011858 3.393858 -0.062753 26 1 0 -0.196002 2.151716 -0.424332 27 1 0 0.625156 2.155177 1.154270 28 8 0 0.384056 -0.342517 -0.718059 29 1 0 -0.476141 -0.640640 0.840576 30 6 0 -0.067631 -0.501101 1.888020 31 1 0 -0.080202 -1.530338 2.301389 32 8 0 1.204325 -0.032391 1.771947 33 1 0 5.180496 1.027378 0.620738 34 6 0 -1.049378 0.406672 2.647386 35 1 0 -1.167247 1.351138 2.107747 36 1 0 -0.622932 0.653340 3.627293 37 6 0 -2.425059 -0.245173 2.838785 38 1 0 -2.845233 -0.503097 1.857734 39 1 0 -2.305922 -1.193087 3.379182 40 6 0 -3.419558 0.643211 3.594812 41 1 0 -3.004631 0.892111 4.580378 42 1 0 -3.532506 1.596148 3.061571 43 6 0 -4.800695 0.003590 3.778393 44 1 0 -5.217621 -0.241638 2.793936 45 1 0 -4.688520 -0.949989 4.308782 46 6 0 -5.784810 0.897118 4.539628 47 1 0 -6.760258 0.414580 4.649675 48 1 0 -5.412792 1.128401 5.543021 49 1 0 -5.940317 1.846725 4.017366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.555119 0.000000 3 C 2.521968 1.535606 0.000000 4 H 2.821855 2.138301 1.090357 0.000000 5 H 3.454190 2.134013 1.094323 1.764367 0.000000 6 C 2.929688 2.570585 1.528484 2.145314 2.173835 7 H 3.325344 2.879449 2.176713 3.062542 2.505026 8 C 2.507661 1.544334 2.554651 3.469833 2.699934 9 H 3.439822 2.145761 2.865027 3.751199 2.582593 10 H 2.898352 2.217328 2.762632 3.805069 2.910907 11 H 2.662447 2.184091 3.495560 4.299290 3.741442 12 C 2.503961 1.531016 2.519415 2.629036 2.788867 13 H 3.450633 2.141611 2.746054 2.929778 2.568369 14 H 2.747923 2.181438 3.479848 3.653745 3.776463 15 H 2.736883 2.148848 2.724815 2.380102 3.141578 16 C 1.552118 2.687978 3.016082 3.372298 4.020387 17 C 2.517037 3.011731 2.502158 2.739017 3.463386 18 H 2.814474 3.365583 2.738275 2.522230 3.741527 19 H 3.449585 4.017267 3.462982 3.740440 4.314811 20 C 2.504858 3.330329 3.826901 4.497879 4.613012 21 H 3.438769 4.339416 4.626654 5.233964 5.426664 22 H 2.884607 3.182386 3.542285 4.409378 4.117209 23 H 2.669267 3.605361 4.461304 5.120779 5.215397 24 C 2.504168 3.948594 4.321778 4.399581 5.387568 25 H 3.450014 4.786004 4.957502 5.076958 5.997377 26 H 2.753576 4.293814 4.984280 5.119003 6.015191 27 H 2.734634 4.104745 4.338160 4.143226 5.432066 28 O 1.242919 2.364804 3.648138 3.921664 4.468998 29 H 2.342400 3.327607 4.346090 4.151594 5.206437 30 C 2.701482 3.535533 4.193676 3.726133 5.078252 31 H 3.367974 3.793938 4.455551 3.897502 5.170939 32 O 2.055170 2.764334 3.044781 2.529955 4.012559 33 H 3.932297 3.501189 2.154065 2.455523 2.504019 34 C 3.887753 4.961143 5.493554 4.948689 6.447061 35 H 3.817038 5.127827 5.664451 5.249969 6.694593 36 H 4.478905 5.418247 5.670220 4.956920 6.604602 37 C 5.002773 6.012525 6.744827 6.225093 7.627383 38 H 4.853751 5.902917 6.852395 6.489187 7.715496 39 H 5.392993 6.162011 6.861945 6.259258 7.643149 40 C 6.281335 7.406684 8.045843 7.483862 8.977421 41 H 6.671989 7.729748 8.177517 7.499114 9.101535 42 H 6.238076 7.520170 8.162409 7.684553 9.156239 43 C 7.479944 8.544883 9.310302 8.770302 10.191287 44 H 7.377996 8.466593 9.386355 8.957947 10.256002 45 H 7.745258 8.649777 9.396640 8.796828 10.204081 46 C 8.767722 9.910047 10.600540 10.030710 11.520394 47 H 9.614790 10.718319 11.479535 10.923893 12.369665 48 H 9.094836 10.195138 10.744620 10.085879 11.659839 49 H 8.778061 10.035647 10.731518 10.223593 11.701864 6 7 8 9 10 6 C 0.000000 7 H 1.094225 0.000000 8 C 3.187791 2.926746 0.000000 9 H 3.718225 3.434239 1.092120 0.000000 10 H 2.855474 2.259078 1.087617 1.757641 0.000000 11 H 4.093245 3.824574 1.091211 1.767215 1.773103 12 C 3.897407 4.318888 2.493441 2.612486 3.466132 13 H 4.220307 4.546685 2.710142 2.369568 3.664708 14 H 4.728345 5.036198 2.726404 2.902283 3.779816 15 H 4.092575 4.746199 3.441215 3.628792 4.315648 16 C 2.572391 2.880222 3.330664 4.344742 3.196442 17 C 1.528584 2.176862 3.824324 4.635568 3.544471 18 H 2.146211 3.063441 4.493614 5.239173 4.409379 19 H 2.173443 2.506169 4.612625 5.439681 4.122817 20 C 3.189188 2.927572 3.239778 4.289002 2.751884 21 H 3.702975 3.414955 4.282932 5.301912 3.672203 22 H 2.863661 2.268725 2.731972 3.664616 1.955682 23 H 4.103877 3.837343 3.334166 4.398469 3.038122 24 C 3.895198 4.315461 4.709834 5.743064 4.660617 25 H 4.213694 4.538784 5.424847 6.465313 5.181685 26 H 4.729371 5.035590 4.889550 5.949682 4.930665 27 H 4.091548 4.744090 5.155816 6.109645 5.252375 28 O 4.139041 4.404218 2.924621 3.841719 3.462589 29 H 5.047817 5.620038 4.361737 5.092528 5.040961 30 C 4.917252 5.674335 4.840312 5.500531 5.490802 31 H 5.446583 6.217989 5.101754 5.572313 5.899178 32 O 3.645994 4.495348 4.213410 4.889158 4.710215 33 H 1.093787 1.747778 4.152585 4.519767 3.795980 34 C 5.971660 6.767527 6.232199 6.971558 6.778987 35 H 5.883254 6.603038 6.282351 7.142635 6.685002 36 H 6.104513 7.011014 6.812160 7.500031 7.321039 37 C 7.362826 8.105339 7.168197 7.849943 7.827212 38 H 7.487787 8.111506 6.873385 7.574376 7.553652 39 H 7.666086 8.450242 7.365919 7.918372 8.126303 40 C 8.509242 9.274465 8.566057 9.302166 9.148527 41 H 8.613005 9.463712 9.006259 9.714263 9.566793 42 H 8.444991 9.153386 8.604538 9.433375 9.080223 43 C 9.876993 10.606412 9.618975 10.304445 10.275693 44 H 9.966381 10.606764 9.399674 10.095484 10.065979 45 H 10.106888 10.873209 9.764892 10.354316 10.503488 46 C 11.053398 11.800232 11.000768 11.729706 11.597555 47 H 11.996654 12.723635 11.760764 12.457189 12.400486 48 H 11.180137 11.995805 11.386935 12.097691 11.972250 49 H 11.047593 11.748436 11.069954 11.872518 11.583962 11 12 13 14 15 11 H 0.000000 12 C 2.801851 0.000000 13 H 3.169657 1.091738 0.000000 14 H 2.592586 1.090168 1.769835 0.000000 15 H 3.778524 1.085201 1.777367 1.779799 0.000000 16 C 3.588375 3.946672 4.786416 4.285605 4.104746 17 C 4.444857 4.318194 4.957960 4.975665 4.334507 18 H 5.105287 4.392373 5.074192 5.106402 4.135487 19 H 5.198530 5.384727 5.999073 6.007315 5.428201 20 C 3.310840 4.707683 5.424617 4.881745 5.155483 21 H 4.374328 5.739189 6.461042 5.943616 6.108097 22 H 2.990845 4.644266 5.167937 4.906482 5.240000 23 H 3.039856 4.780713 5.551270 4.705982 5.304320 24 C 4.767580 4.926594 5.897893 5.115290 4.859558 25 H 5.535198 5.896694 6.817203 6.139959 5.847927 26 H 4.698595 5.121289 6.146163 5.076095 5.130343 27 H 5.292140 4.856930 5.846993 5.121002 4.551837 28 O 2.585731 2.820295 3.832821 2.559017 3.125067 29 H 4.142931 3.129322 4.203474 2.868226 2.839793 30 C 4.849492 3.275291 4.288876 3.326091 2.632020 31 H 5.120242 3.072907 3.950749 3.079006 2.263069 32 O 4.498087 2.934731 3.879070 3.382356 2.332850 33 H 5.119321 4.662464 4.852159 5.592595 4.725484 34 C 6.182286 4.812915 5.820546 4.808379 4.127651 35 H 6.191957 5.274460 6.330822 5.258563 4.738428 36 H 6.908650 5.272181 6.198969 5.448806 4.439633 37 C 6.942849 5.592785 6.566133 5.339393 4.937914 38 H 6.490515 5.483174 6.477352 5.035906 5.013661 39 H 7.182402 5.487860 6.356064 5.241279 4.739312 40 C 8.333982 7.088839 8.069875 6.860246 6.406007 41 H 8.894923 7.417216 8.356144 7.331452 6.619961 42 H 8.344274 7.412086 8.447597 7.186634 6.816854 43 C 9.275105 8.063529 9.002101 7.687380 7.419304 44 H 8.940156 7.988814 8.939163 7.481492 7.471196 45 H 9.452001 7.989478 8.848566 7.616100 7.288211 46 C 10.667909 9.512968 10.466299 9.175013 8.842818 47 H 11.368951 10.233406 11.159185 9.820062 9.588358 48 H 11.149558 9.797313 10.724475 9.566834 9.036585 49 H 10.713256 9.794202 10.797528 9.457286 9.183150 16 17 18 19 20 16 C 0.000000 17 C 1.535481 0.000000 18 H 2.137250 1.090625 0.000000 19 H 2.133478 1.094109 1.763824 0.000000 20 C 1.543548 2.555683 3.469990 2.703426 0.000000 21 H 2.144874 2.855512 3.745278 2.572171 1.092087 22 H 2.217013 2.773541 3.813355 2.932538 1.087344 23 H 2.182370 3.496952 4.297444 3.740846 1.091207 24 C 1.529214 2.514551 2.624040 2.780087 2.491081 25 H 2.140152 2.738998 2.924133 2.555631 2.708922 26 H 2.180773 3.476874 3.650167 3.768828 2.723063 27 H 2.147058 2.721059 2.375337 3.134111 3.438838 28 O 2.367532 3.647317 3.917729 4.469965 2.926857 29 H 3.418636 4.408359 4.213733 5.296928 4.445186 30 C 3.628420 4.263481 3.801748 5.177585 4.921780 31 H 4.521973 5.045426 4.562056 6.033398 5.772137 32 O 2.770025 3.045565 2.527590 4.013140 4.217187 33 H 3.502044 2.153559 2.457169 2.501205 4.153102 34 C 4.394752 5.021174 4.410525 5.744272 5.696063 35 H 3.979521 4.724307 4.205640 5.289213 5.182243 36 H 4.854686 5.169705 4.367614 5.852574 6.278374 37 C 5.683278 6.470600 5.921033 7.206186 6.836131 38 H 5.617026 6.622109 6.239996 7.361312 6.577708 39 H 6.268835 6.948431 6.351514 7.776603 7.473111 40 C 6.717532 7.458567 6.839990 8.055472 7.850789 41 H 7.035481 7.568530 6.821316 8.141921 8.291283 42 H 6.451715 7.258535 6.705088 7.733176 7.485686 43 C 8.040961 8.879852 8.304881 9.505926 9.079628 44 H 7.988794 8.985393 8.530003 9.617415 8.880743 45 H 8.465045 9.235891 8.620328 9.947742 9.567145 46 C 9.162820 9.952388 9.334255 10.476003 10.189537 47 H 10.087527 10.931803 10.338850 11.482283 11.067244 48 H 9.444844 10.083276 9.369377 10.591907 10.577677 49 H 9.012568 9.847440 9.280314 10.274373 9.952059 21 22 23 24 25 21 H 0.000000 22 H 1.757748 0.000000 23 H 1.767719 1.772557 0.000000 24 C 2.618294 3.465276 2.789740 0.000000 25 H 2.375339 3.669452 3.156280 1.092284 0.000000 26 H 2.911396 3.774249 2.576947 1.090695 1.769910 27 H 3.633442 4.314790 3.767177 1.085044 1.779049 28 O 3.854090 3.446398 2.596113 2.831490 3.845004 29 H 5.220113 5.071499 4.227135 3.312200 4.394009 30 C 5.625460 5.524762 4.926743 3.462624 4.487930 31 H 6.563634 6.252075 5.749660 4.537184 5.570411 32 O 4.896813 4.706219 4.504197 2.947751 3.891317 33 H 4.501198 3.807231 5.127783 4.658088 4.841997 34 C 6.185248 6.478565 5.675652 3.674953 4.529551 35 H 5.522017 6.078865 5.148405 2.950308 3.692191 36 H 6.701429 7.020467 6.415683 4.150642 4.878465 37 C 7.362360 7.634249 6.619227 4.929611 5.785661 38 H 7.147167 7.379080 6.194715 4.911116 5.809620 39 H 8.093309 8.174443 7.283332 5.712396 6.625303 40 C 8.218250 8.741498 7.641699 5.701078 6.370345 41 H 8.621342 9.159368 8.213918 6.025554 6.629449 42 H 7.729675 8.449217 7.259493 5.259980 5.800380 43 C 9.485571 9.962658 8.746688 7.058255 7.748167 44 H 9.312318 9.763225 8.424391 7.038349 7.757829 45 H 10.062791 10.381163 9.256686 7.625986 8.394858 46 C 10.477835 11.129343 9.879187 8.031420 8.579646 47 H 11.386647 11.996349 10.691534 8.989725 9.564982 48 H 10.843072 11.505160 10.370732 8.312508 8.822309 49 H 10.140307 10.942400 9.625664 7.767620 8.208151 26 27 28 29 30 26 H 0.000000 27 H 1.779410 0.000000 28 O 2.577583 3.130850 0.000000 29 H 3.078266 3.021234 1.805037 0.000000 30 C 3.521489 2.841506 2.649682 1.132912 0.000000 31 H 4.582629 3.923829 3.277731 1.755650 1.109217 32 O 3.399247 2.345723 2.639914 2.015288 1.360527 33 H 5.591336 4.723104 5.164768 5.901539 5.611157 34 C 3.634402 2.844421 3.733931 2.165647 1.537699 35 H 2.827661 2.183645 3.641454 2.459782 2.165231 36 H 4.340860 3.151044 4.570322 3.075991 2.160131 37 C 4.621873 4.231203 4.533403 2.819134 2.554784 38 H 4.390249 4.427741 4.133861 2.581884 2.777769 39 H 5.486910 4.975171 4.974619 3.177706 2.777113 40 C 5.368466 4.960040 5.834381 4.230578 3.931668 41 H 5.875554 5.148680 6.409442 4.767463 4.220878 42 H 4.857205 4.608304 5.777844 4.390604 4.216757 43 C 6.593978 6.399626 6.871646 5.267596 5.121535 44 H 6.426667 6.524666 6.612342 5.143583 5.235495 45 H 7.225349 6.915791 7.167230 5.465189 5.235858 46 C 7.579558 7.357379 8.199688 6.650538 6.455400 47 H 8.476594 8.354153 8.968110 7.423803 7.297704 48 H 7.991957 7.534734 8.658416 7.043650 6.677205 49 H 7.267658 7.169233 8.198459 6.792363 6.673444 31 32 33 34 35 31 H 0.000000 32 O 2.043077 0.000000 33 H 6.086168 4.272977 0.000000 34 C 2.193406 2.457305 6.580571 0.000000 35 H 3.085786 2.766093 6.527623 1.094130 0.000000 36 H 2.611710 2.692843 6.546683 1.096776 1.758471 37 C 2.727417 3.788911 8.023939 1.534286 2.159795 38 H 2.982860 4.077726 8.263465 2.162482 2.513232 39 H 2.495838 4.031409 8.281663 2.161864 3.063692 40 C 4.189101 5.015932 9.107889 2.563459 2.790238 41 H 4.428808 5.143666 9.093589 2.791975 3.114577 42 H 4.719237 5.172314 9.066288 2.784300 2.562081 43 C 5.178565 6.331460 10.518703 3.938785 4.220058 44 H 5.319439 6.506123 10.698319 4.220905 4.406055 45 H 5.059944 6.480983 10.719568 4.224231 4.747537 46 C 6.591268 7.574434 11.645283 5.123030 5.238518 47 H 7.343045 8.480312 12.617031 6.051725 6.214524 48 H 6.783332 7.704198 11.681474 5.286301 5.465837 49 H 6.977828 7.721327 11.656797 5.279383 5.164731 36 37 38 39 40 36 H 0.000000 37 C 2.162575 0.000000 38 H 3.067134 1.097968 0.000000 39 H 2.510639 1.097617 1.755490 0.000000 40 C 2.796833 1.532916 2.159008 2.158396 0.000000 41 H 2.576407 2.159274 3.063463 2.505817 1.097933 42 H 3.110394 2.160216 2.515631 3.063530 1.097812 43 C 4.230687 2.566786 2.787381 2.795585 1.533087 44 H 4.754644 2.792925 2.563798 3.118615 2.158099 45 H 4.423132 2.789429 3.099203 2.569052 2.158311 46 C 5.247549 3.935178 4.218326 4.221167 2.559602 47 H 6.226479 4.744318 4.895354 4.903045 3.510738 48 H 5.180584 4.257481 4.778649 4.441187 2.829118 49 H 5.463598 4.257009 4.445809 4.780853 2.825106 41 42 43 44 45 41 H 0.000000 42 H 1.755305 0.000000 43 C 2.158355 2.158328 0.000000 44 H 3.061713 2.507728 1.096869 0.000000 45 H 2.510494 3.061816 1.096909 1.753987 0.000000 46 C 2.780482 2.783194 1.531782 2.160072 2.160312 47 H 3.786499 3.786365 2.183560 2.500824 2.504068 48 H 2.604180 3.148310 2.180315 3.077754 2.523414 49 H 3.137917 2.602669 2.180136 2.525931 3.077910 46 47 48 49 46 C 0.000000 47 H 1.093825 0.000000 48 H 1.094845 1.767278 0.000000 49 H 1.094848 1.767246 1.766889 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8287157 0.1657664 0.1566526 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1505.2553583092 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02040 SCF Done: E(RB3LYP) = -795.600921605 A.U. after 12 cycles Convg = 0.3817D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003408013 -0.000792861 0.000563097 2 6 0.000287814 -0.000658036 -0.000612077 3 6 -0.000083039 0.000048328 -0.000527672 4 1 0.000501849 -0.000632328 0.001156403 5 1 0.000048869 0.000113012 0.000101476 6 6 -0.000069326 -0.000013473 -0.000098956 7 1 -0.000003998 0.000046404 -0.000025186 8 6 -0.000214942 -0.000460993 0.000375481 9 1 0.000026411 -0.000076131 -0.000002828 10 1 0.000056994 -0.000405118 0.000246156 11 1 0.000095850 -0.000011376 0.000019664 12 6 0.000349959 0.002317007 -0.000130777 13 1 0.000172439 -0.000068403 0.000038394 14 1 -0.000080645 -0.000040396 -0.000052678 15 1 -0.000507412 -0.002481750 0.001562297 16 6 0.000278020 0.000898275 -0.000665095 17 6 -0.000111643 -0.000133129 -0.000442917 18 1 0.000164788 0.000847608 0.001055075 19 1 0.000117073 -0.000019941 0.000117586 20 6 -0.000255120 0.000333789 0.000068520 21 1 -0.000005432 0.000050071 0.000009852 22 1 -0.000199041 0.000387293 0.000113660 23 1 0.000080779 -0.000001167 0.000036354 24 6 0.000859991 -0.001291579 -0.000152587 25 1 -0.000010738 0.000001436 0.000043484 26 1 -0.000010318 -0.000049748 -0.000003794 27 1 -0.001300526 0.001675266 0.000714952 28 8 0.002994459 0.000942443 -0.000717830 29 1 0.000107570 0.000984572 0.002617637 30 6 0.000764562 -0.002845878 -0.002853300 31 1 -0.001053484 0.000997484 0.001920047 32 8 0.000641307 0.000724003 -0.006148813 33 1 -0.000035611 -0.000057347 0.000095114 34 6 -0.001225196 -0.000364721 0.001670332 35 1 0.000318762 0.000171867 0.000053401 36 1 0.000205715 -0.000222142 -0.000006017 37 6 0.000605585 0.000116453 -0.000210941 38 1 0.000057110 0.000083966 -0.000020235 39 1 -0.000114210 -0.000037612 -0.000014426 40 6 -0.000045246 -0.000074255 0.000119984 41 1 -0.000018296 0.000033641 -0.000013157 42 1 -0.000000786 -0.000009911 -0.000031957 43 6 -0.000009140 0.000003046 0.000047734 44 1 0.000020315 -0.000004171 -0.000016130 45 1 -0.000008005 -0.000007516 0.000003161 46 6 0.000029689 -0.000011953 -0.000015337 47 1 0.000001865 -0.000003371 0.000005653 48 1 -0.000003623 -0.000003807 0.000005311 49 1 -0.000013982 0.000003149 0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148813 RMS 0.000928795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001682090 RMS 0.000285891 Search for a local minimum. Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -5.55D-04 DEPred=-3.05D-04 R= 1.82D+00 SS= 1.41D+00 RLast= 3.14D-01 DXNew= 3.6298D+00 9.4141D-01 Trust test= 1.82D+00 RLast= 3.14D-01 DXMaxT set to 2.16D+00 Eigenvalues --- 0.00141 0.00230 0.00246 0.00260 0.00324 Eigenvalues --- 0.00329 0.00347 0.00441 0.00633 0.00756 Eigenvalues --- 0.00864 0.00884 0.01172 0.01492 0.01661 Eigenvalues --- 0.01982 0.02099 0.02183 0.02457 0.02617 Eigenvalues --- 0.02778 0.02839 0.03040 0.03068 0.03320 Eigenvalues --- 0.03403 0.03433 0.03440 0.03443 0.03610 Eigenvalues --- 0.03945 0.04065 0.04257 0.04365 0.04571 Eigenvalues --- 0.04791 0.04792 0.04817 0.04852 0.04911 Eigenvalues --- 0.05036 0.05153 0.05195 0.05304 0.05448 Eigenvalues --- 0.05491 0.05540 0.05615 0.05766 0.05788 Eigenvalues --- 0.05790 0.05981 0.06019 0.06221 0.06407 Eigenvalues --- 0.06682 0.07131 0.07374 0.07728 0.07906 Eigenvalues --- 0.08220 0.08437 0.08471 0.08529 0.08586 Eigenvalues --- 0.08771 0.09020 0.09789 0.10345 0.10386 Eigenvalues --- 0.10928 0.11235 0.11305 0.11449 0.12282 Eigenvalues --- 0.12309 0.12348 0.13167 0.14837 0.15013 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16107 0.16153 0.17310 Eigenvalues --- 0.20886 0.21879 0.21910 0.21922 0.21956 Eigenvalues --- 0.22222 0.23294 0.24453 0.24774 0.25521 Eigenvalues --- 0.26245 0.26692 0.27379 0.27800 0.27973 Eigenvalues --- 0.28085 0.28548 0.28778 0.29163 0.29273 Eigenvalues --- 0.29418 0.29948 0.30893 0.31818 0.32428 Eigenvalues --- 0.33367 0.33920 0.33925 0.34029 0.34030 Eigenvalues --- 0.34056 0.34079 0.34142 0.34260 0.34260 Eigenvalues --- 0.34270 0.34309 0.34368 0.34379 0.34545 Eigenvalues --- 0.34610 0.34624 0.34739 0.34781 0.34898 Eigenvalues --- 0.34926 0.34948 0.35367 0.35486 0.36395 Eigenvalues --- 0.811651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.58199350D-04. DIIS coeffs: 2.95942 -1.92332 -0.70668 0.55842 0.11217 Iteration 1 RMS(Cart)= 0.03443128 RMS(Int)= 0.00198766 Iteration 2 RMS(Cart)= 0.00354458 RMS(Int)= 0.00129962 Iteration 3 RMS(Cart)= 0.00001843 RMS(Int)= 0.00129961 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00129961 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93875 0.00086 0.00655 0.00669 0.01370 2.95245 R2 2.93308 0.00105 0.00806 0.00783 0.01623 2.94931 R3 2.34878 -0.00168 -0.00128 0.00145 0.00144 2.35022 R4 4.42649 -0.00023 0.01022 -0.00882 0.00108 4.42757 R5 5.10506 -0.00006 -0.07101 -0.03967 -0.11068 4.99438 R6 3.88371 -0.00048 -0.12777 -0.07636 -0.20482 3.67889 R7 2.90188 0.00006 -0.00105 0.00087 -0.00119 2.90068 R8 2.91837 -0.00046 -0.00088 -0.00280 -0.00367 2.91469 R9 2.89320 -0.00060 0.00480 -0.00099 0.00294 2.89614 R10 2.06048 0.00025 0.00141 -0.00096 0.00038 2.06085 R11 2.06797 -0.00006 0.00018 -0.00036 -0.00018 2.06779 R12 2.88842 0.00041 0.00204 0.00010 0.00045 2.88886 R13 4.78092 0.00015 -0.04127 -0.03346 -0.07369 4.70723 R14 2.06779 0.00002 -0.00024 0.00071 0.00047 2.06825 R15 2.88861 0.00041 0.00146 0.00015 -0.00018 2.88842 R16 2.06696 0.00001 0.00027 0.00004 0.00031 2.06727 R17 2.06381 0.00008 -0.00023 0.00017 -0.00006 2.06375 R18 2.05530 -0.00037 0.00080 -0.00076 0.00004 2.05534 R19 2.06209 -0.00009 -0.00087 0.00003 -0.00084 2.06125 R20 2.06309 0.00016 -0.00071 0.00090 0.00018 2.06327 R21 2.06012 0.00011 -0.00045 0.00119 0.00074 2.06086 R22 2.05073 0.00035 0.00016 0.00121 0.00107 2.05180 R23 4.97380 -0.00005 -0.02707 -0.00653 -0.03334 4.94046 R24 4.40845 0.00061 0.01826 0.02044 0.04059 4.44904 R25 2.90164 0.00013 -0.00193 0.00179 -0.00189 2.89975 R26 2.91688 -0.00013 0.00132 -0.00245 -0.00113 2.91575 R27 2.88979 -0.00043 0.00242 -0.00017 0.00021 2.89000 R28 2.06098 0.00039 -0.00103 0.00043 -0.00167 2.05931 R29 2.06757 -0.00002 0.00026 -0.00026 0.00001 2.06757 R30 4.77645 0.00023 -0.05044 -0.03981 -0.08872 4.68774 R31 2.06375 0.00005 -0.00051 0.00024 -0.00027 2.06347 R32 2.05478 -0.00037 0.00012 -0.00037 -0.00025 2.05453 R33 2.06208 -0.00009 -0.00076 0.00025 -0.00051 2.06158 R34 2.06412 -0.00001 -0.00171 0.00091 -0.00080 2.06332 R35 2.06112 0.00001 -0.00048 0.00089 0.00041 2.06153 R36 2.05044 0.00029 0.00033 0.00027 0.00126 2.05170 R37 4.43277 0.00089 0.00800 0.02018 0.02978 4.46255 R38 3.41103 0.00129 0.01915 0.03479 0.05525 3.46628 R39 5.00717 0.00008 -0.03551 0.01415 -0.02105 4.98612 R40 4.98872 -0.00093 -0.08472 -0.02134 -0.10851 4.88021 R41 2.14089 -0.00148 -0.00578 -0.00636 -0.00960 2.13129 R42 2.09612 -0.00020 0.00022 -0.00109 -0.00087 2.09525 R43 2.57102 0.00063 -0.00310 0.00686 0.00305 2.57407 R44 2.90583 0.00072 0.00200 0.00485 0.00685 2.91268 R45 2.06761 0.00009 0.00051 0.00034 0.00085 2.06846 R46 2.07261 0.00002 -0.00115 0.00018 -0.00098 2.07163 R47 2.89938 -0.00050 -0.00546 0.00250 -0.00296 2.89642 R48 2.07486 -0.00002 -0.00038 0.00016 -0.00022 2.07464 R49 2.07420 0.00001 -0.00025 -0.00013 -0.00038 2.07382 R50 2.89679 0.00005 0.00058 -0.00031 0.00028 2.89707 R51 2.07479 -0.00001 -0.00006 -0.00007 -0.00013 2.07466 R52 2.07456 0.00001 -0.00014 0.00003 -0.00011 2.07446 R53 2.89711 0.00000 0.00088 -0.00027 0.00061 2.89772 R54 2.07278 0.00001 -0.00013 0.00015 0.00002 2.07280 R55 2.07286 0.00000 0.00011 -0.00004 0.00007 2.07293 R56 2.89465 -0.00002 0.00038 -0.00032 0.00007 2.89471 R57 2.06703 0.00000 0.00011 -0.00008 0.00003 2.06706 R58 2.06896 0.00000 -0.00006 0.00007 0.00001 2.06897 R59 2.06896 0.00001 0.00006 0.00002 0.00008 2.06904 A1 2.09058 0.00009 -0.00354 -0.00724 -0.01156 2.07902 A2 2.00579 -0.00009 -0.00502 -0.00229 -0.00742 1.99837 A3 2.02062 -0.00013 0.01426 0.00603 0.02024 2.04086 A4 1.90847 -0.00023 0.00799 0.00011 0.00758 1.91604 A5 1.72779 -0.00013 0.00876 -0.00213 0.00681 1.73461 A6 2.01306 -0.00006 -0.00872 -0.00296 -0.01209 2.00096 A7 2.11927 -0.00009 -0.00274 0.00091 -0.00166 2.11760 A8 1.99588 0.00013 0.00647 0.00304 0.01004 2.00592 A9 1.73458 -0.00008 0.00370 -0.00245 0.00149 1.73608 A10 0.94377 -0.00019 0.01183 0.00714 0.01764 0.96141 A11 1.90881 -0.00012 -0.00413 0.00188 -0.00264 1.90617 A12 1.88511 0.00037 0.00940 0.00120 0.01111 1.89622 A13 1.89290 -0.00003 -0.00358 0.00077 -0.00247 1.89043 A14 1.95623 -0.00004 0.00113 -0.00081 0.00050 1.95673 A15 1.92828 0.00006 0.00074 0.00098 0.00110 1.92939 A16 1.89096 -0.00023 -0.00354 -0.00401 -0.00752 1.88344 A17 1.88199 0.00001 -0.00802 0.00204 -0.00728 1.87471 A18 1.87241 -0.00005 0.00551 -0.00117 0.00457 1.87698 A19 1.99066 0.00011 0.00471 -0.00165 0.00371 1.99437 A20 1.88017 -0.00013 -0.00068 -0.00040 -0.00093 1.87924 A21 1.89989 -0.00005 0.00037 0.00305 0.00431 1.90420 A22 1.93504 0.00009 -0.00231 -0.00178 -0.00475 1.93030 A23 1.88043 -0.00020 -0.01787 -0.01763 -0.03476 1.84568 A24 1.93916 0.00006 0.00063 -0.00169 -0.00071 1.93844 A25 1.91753 0.00012 0.00857 0.00279 0.01056 1.92809 A26 1.90835 -0.00016 -0.00440 -0.00009 -0.00436 1.90399 A27 1.93924 0.00000 -0.00220 -0.00117 -0.00316 1.93608 A28 1.85059 0.00005 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-1.64311 D169 1.37145 -0.00005 0.08304 0.06627 0.14884 1.52029 D170 1.30210 -0.00025 0.00280 0.00284 0.00342 1.30552 D171 0.47202 -0.00006 -0.08080 -0.05794 -0.13710 0.33492 D172 -2.95454 0.00081 0.09542 0.07454 0.16968 -2.78486 D173 -3.02388 0.00061 0.01517 0.01111 0.02425 -2.99964 D174 2.70251 -0.00096 -0.08528 -0.06960 -0.15339 2.54912 D175 -0.72405 -0.00008 0.09093 0.06287 0.15339 -0.57066 D176 -0.79340 -0.00029 0.01069 -0.00056 0.00796 -0.78543 D177 0.13053 -0.00008 0.01718 0.01464 0.03140 0.16192 D178 -1.90272 0.00000 0.00979 0.01676 0.02612 -1.87660 D179 2.25817 -0.00002 0.00051 0.02388 0.02397 2.28214 D180 2.48247 0.00005 0.07966 0.01361 0.09158 2.57404 D181 0.44922 0.00013 0.07227 0.01572 0.08631 0.53552 D182 -1.67307 0.00011 0.06299 0.02284 0.08415 -1.58892 D183 -0.44344 0.00007 0.00192 0.00340 0.00388 -0.43956 D184 -2.47669 0.00015 -0.00548 0.00552 -0.00139 -2.47808 D185 1.68420 0.00013 -0.01476 0.01263 -0.00354 1.68066 D186 -0.99624 -0.00008 -0.01571 -0.00716 -0.02223 -1.01846 D187 -3.02948 0.00000 -0.02310 -0.00505 -0.02750 -3.05698 D188 1.13141 -0.00002 -0.03238 0.00207 -0.02966 1.10175 D189 -2.94959 -0.00029 -0.00857 -0.01970 -0.02659 -2.97618 D190 1.30035 -0.00021 -0.01597 -0.01759 -0.03187 1.26848 D191 -0.82194 -0.00023 -0.02525 -0.01047 -0.03402 -0.85596 D192 1.10017 -0.00035 -0.01161 -0.00982 -0.02023 1.07993 D193 -0.93308 -0.00027 -0.01900 -0.00771 -0.02551 -0.95859 D194 -3.05537 -0.00029 -0.02828 -0.00059 -0.02766 -3.08304 D195 -1.01115 -0.00010 0.05542 -0.04968 0.00572 -1.00543 D196 1.01096 -0.00011 0.05457 -0.04959 0.00495 1.01591 D197 3.14101 -0.00013 0.05907 -0.05116 0.00788 -3.13429 D198 1.11838 -0.00008 0.04136 -0.04074 0.00066 1.11905 D199 3.14049 -0.00008 0.04051 -0.04064 -0.00010 3.14039 D200 -1.01264 -0.00010 0.04501 -0.04222 0.00283 -1.00981 D201 -3.12923 0.00012 0.04875 -0.04446 0.00428 -3.12495 D202 -1.10712 0.00011 0.04790 -0.04437 0.00352 -1.10361 D203 1.02293 0.00009 0.05240 -0.04594 0.00644 1.02938 D204 -1.01981 -0.00003 0.00360 -0.00020 0.00340 -1.01641 D205 0.99978 -0.00003 0.00364 -0.00029 0.00335 1.00313 D206 3.13215 -0.00003 0.00065 0.00129 0.00194 3.13408 D207 3.13063 0.00001 0.01043 -0.00168 0.00876 3.13939 D208 -1.13297 0.00002 0.01047 -0.00176 0.00870 -1.12426 D209 0.99940 0.00001 0.00748 -0.00019 0.00729 1.00669 D210 1.11196 0.00005 0.00746 0.00064 0.00809 1.12006 D211 3.13155 0.00005 0.00749 0.00055 0.00804 3.13959 D212 -1.01927 0.00005 0.00451 0.00212 0.00663 -1.01264 D213 -1.01353 0.00002 0.00538 -0.00563 -0.00025 -1.01378 D214 1.00507 0.00001 0.00484 -0.00560 -0.00076 1.00431 D215 3.13763 0.00001 0.00530 -0.00560 -0.00030 3.13734 D216 3.13762 0.00000 0.00042 -0.00345 -0.00303 3.13459 D217 -1.12696 -0.00001 -0.00012 -0.00342 -0.00355 -1.13051 D218 1.00560 -0.00001 0.00034 -0.00342 -0.00308 1.00252 D219 1.12037 0.00000 0.00230 -0.00456 -0.00226 1.11812 D220 3.13897 -0.00001 0.00177 -0.00453 -0.00277 3.13620 D221 -1.01165 -0.00001 0.00222 -0.00453 -0.00231 -1.01395 D222 3.13716 0.00000 0.00416 -0.00407 0.00008 3.13724 D223 -1.04944 -0.00001 0.00445 -0.00466 -0.00022 -1.04966 D224 1.04083 -0.00001 0.00434 -0.00425 0.00009 1.04092 D225 1.00751 0.00001 0.00435 -0.00349 0.00086 1.00837 D226 3.10409 0.00000 0.00464 -0.00408 0.00056 3.10466 D227 -1.08883 0.00001 0.00454 -0.00367 0.00087 -1.08795 D228 -1.01585 0.00001 0.00514 -0.00405 0.00109 -1.01476 D229 1.08073 0.00000 0.00543 -0.00464 0.00079 1.08152 D230 -3.11218 0.00001 0.00532 -0.00423 0.00110 -3.11109 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.196158 0.001800 NO RMS Displacement 0.034997 0.001200 NO Predicted change in Energy=-8.282611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.472932 -0.015554 -0.258029 2 6 0 2.576505 -1.117777 -0.348750 3 6 0 3.818306 -0.654273 0.425357 4 1 0 3.576384 -0.699686 1.487772 5 1 0 4.615370 -1.379354 0.234880 6 6 0 4.283529 0.759955 0.078207 7 1 0 4.641434 0.813896 -0.954683 8 6 0 2.885663 -1.384815 -1.836056 9 1 0 3.447654 -2.319251 -1.896531 10 1 0 3.494364 -0.610087 -2.296747 11 1 0 1.967725 -1.507175 -2.412415 12 6 0 2.017149 -2.410190 0.255872 13 1 0 2.792778 -3.175730 0.189134 14 1 0 1.143506 -2.758312 -0.296285 15 1 0 1.750240 -2.263494 1.298049 16 6 0 1.873002 1.478644 -0.465690 17 6 0 3.159297 1.766938 0.319783 18 1 0 2.899868 1.767369 1.378191 19 1 0 3.485856 2.777802 0.057877 20 6 0 2.040436 1.735414 -1.977884 21 1 0 2.088887 2.816006 -2.127264 22 1 0 2.948408 1.308340 -2.396478 23 1 0 1.181467 1.356063 -2.533235 24 6 0 0.732655 2.364823 0.037423 25 1 0 1.016484 3.406407 -0.125988 26 1 0 -0.191173 2.172717 -0.510055 27 1 0 0.565048 2.197540 1.096996 28 8 0 0.382015 -0.335292 -0.762425 29 1 0 -0.529633 -0.603915 0.806430 30 6 0 -0.078718 -0.473277 1.831913 31 1 0 -0.080020 -1.497110 2.257475 32 8 0 1.190536 -0.006807 1.668144 33 1 0 5.140049 1.019382 0.707334 34 6 0 -1.041454 0.426313 2.631633 35 1 0 -1.168679 1.382431 2.114177 36 1 0 -0.598256 0.650602 3.608902 37 6 0 -2.412497 -0.231296 2.824050 38 1 0 -2.838789 -0.466691 1.840105 39 1 0 -2.289372 -1.191145 3.341596 40 6 0 -3.401510 0.639523 3.607508 41 1 0 -2.977607 0.873959 4.592724 42 1 0 -3.523485 1.600640 3.091324 43 6 0 -4.779038 -0.007445 3.795104 44 1 0 -5.205727 -0.235137 2.810604 45 1 0 -4.658959 -0.970754 4.305897 46 6 0 -5.757059 0.868588 4.584093 47 1 0 -6.729813 0.381106 4.696336 48 1 0 -5.374214 1.081954 5.587389 49 1 0 -5.921695 1.827420 4.081778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.562370 0.000000 3 C 2.525027 1.534975 0.000000 4 H 2.817866 2.132456 1.090557 0.000000 5 H 3.460901 2.136825 1.094228 1.763853 0.000000 6 C 2.934949 2.573344 1.528720 2.148831 2.170554 7 H 3.348540 2.891790 2.176596 3.064449 2.495213 8 C 2.522073 1.542390 2.552940 3.463282 2.698276 9 H 3.448368 2.144311 2.881093 3.754074 2.605740 10 H 2.931899 2.212444 2.741668 3.786468 2.873598 11 H 2.666670 2.186540 3.493571 4.295495 3.746270 12 C 2.508894 1.532573 2.521138 2.621949 2.795321 13 H 3.453790 2.138052 2.732262 2.903669 2.559473 14 H 2.762736 2.178898 3.478836 3.652355 3.773262 15 H 2.748002 2.169637 2.761898 2.411699 3.181352 16 C 1.560707 2.692581 3.021177 3.385653 4.022380 17 C 2.520907 3.017973 2.511514 2.760868 3.467926 18 H 2.809303 3.378011 2.759669 2.560477 3.761911 19 H 3.457528 4.020920 3.467665 3.761079 4.311506 20 C 2.519097 3.328986 3.827139 4.505510 4.607429 21 H 3.448357 4.344597 4.642154 5.257491 5.437268 22 H 2.915937 3.196489 3.545606 4.417456 4.114184 23 H 2.672610 3.583014 4.443831 5.111773 5.190054 24 C 2.510278 3.959471 4.334360 4.425101 5.397530 25 H 3.454793 4.790775 4.964203 5.100716 5.998810 26 H 2.760668 4.302721 4.994275 5.141643 6.022873 27 H 2.749206 4.138534 4.378085 4.196995 5.471977 28 O 1.243683 2.366262 3.649749 3.924304 4.472805 29 H 2.342970 3.353593 4.364897 4.163265 5.234409 30 C 2.642912 3.495837 4.147042 3.678242 5.040432 31 H 3.306726 3.740779 4.389075 3.820684 5.113849 32 O 1.946784 2.687568 2.978071 2.490961 3.958234 33 H 3.930746 3.500645 2.151194 2.451392 2.500487 34 C 3.855844 4.935233 5.445419 4.888837 6.403478 35 H 3.815735 5.132587 5.645378 5.219504 6.679404 36 H 4.436974 5.373013 5.598543 4.873407 6.533502 37 C 4.964103 5.978515 6.689959 6.154001 7.577121 38 H 4.816287 5.877108 6.808348 6.429064 7.679465 39 H 5.338000 6.107437 6.789434 6.171328 7.573808 40 C 6.255532 7.380836 7.995357 7.414700 8.928654 41 H 6.642916 7.696319 8.117073 7.421043 9.039996 42 H 6.228518 7.512241 8.129816 7.633546 9.125821 43 C 7.450844 8.515185 9.256777 8.695750 10.139637 44 H 7.353177 8.445336 9.343353 8.893322 10.217512 45 H 7.703371 8.604609 9.328600 8.708398 10.136731 46 C 8.746463 9.885690 10.549967 9.957904 11.469794 47 H 9.591042 10.691449 11.426989 10.848073 12.317345 48 H 9.069556 10.163193 10.684732 10.004715 11.597379 49 H 8.769891 10.026123 10.695599 10.165070 11.666695 6 7 8 9 10 6 C 0.000000 7 H 1.094472 0.000000 8 C 3.196634 2.948539 0.000000 9 H 3.752304 3.482643 1.092091 0.000000 10 H 2.853105 2.268179 1.087638 1.756017 0.000000 11 H 4.087300 3.828978 1.090766 1.765161 1.774478 12 C 3.901008 4.329786 2.486337 2.586012 3.455199 13 H 4.210018 4.543453 2.705069 2.347854 3.640653 14 H 4.730559 5.042783 2.700463 2.839483 3.760751 15 H 4.128778 4.785826 3.447299 3.617964 4.324151 16 C 2.573515 2.888810 3.332083 4.353257 3.216269 17 C 1.528487 2.174692 3.828324 4.657482 3.550880 18 H 2.149270 3.063408 4.501983 5.265391 4.417114 19 H 2.169886 2.493505 4.612439 5.459040 4.125788 20 C 3.195388 2.943014 3.235793 4.292691 2.777941 21 H 3.729330 3.449476 4.285621 5.316986 3.707048 22 H 2.864846 2.278066 2.751561 3.695755 1.997092 23 H 4.098508 3.841503 3.301932 4.364508 3.044859 24 C 3.896918 4.320672 4.712234 5.749082 4.682465 25 H 4.209393 4.533002 5.419776 6.467501 5.194643 26 H 4.729155 5.039660 4.886842 5.944843 4.951712 27 H 4.114813 4.768730 5.178930 6.137754 5.289722 28 O 4.138604 4.415909 2.919320 3.823668 3.480858 29 H 5.055391 5.643726 4.388254 5.105604 5.081564 30 C 4.860611 5.630432 4.803378 5.453826 5.461819 31 H 5.374395 6.160426 5.056173 5.511459 5.856960 32 O 3.561240 4.411516 4.129380 4.811329 4.625142 33 H 1.093951 1.747324 4.163082 4.559691 3.793146 34 C 5.914960 6.731056 6.217932 6.942225 6.777662 35 H 5.853138 6.595343 6.300768 7.148340 6.720889 36 H 6.025744 6.950348 6.777033 7.449779 7.294900 37 C 7.304725 8.070267 7.149664 7.809278 7.826689 38 H 7.438841 8.087304 6.864871 7.544123 7.565906 39 H 7.593387 8.397278 7.323016 7.850100 8.098157 40 C 8.457558 9.248402 8.559139 9.271453 9.163778 41 H 8.550904 9.424814 8.989393 9.674244 9.568365 42 H 8.410416 9.146314 8.617957 9.425552 9.119695 43 C 9.825190 10.582078 9.610138 10.267309 10.291891 44 H 9.924827 10.594548 9.401266 10.068846 10.095405 45 H 10.041753 10.833097 9.737369 10.295909 10.497698 46 C 11.005826 11.781753 10.999671 11.699895 11.624167 47 H 11.948403 12.705376 11.757890 12.423311 12.426563 48 H 11.123254 11.965943 11.376205 12.058301 11.986421 49 H 11.014293 11.746185 11.086422 11.862536 11.631388 11 12 13 14 15 11 H 0.000000 12 C 2.817381 0.000000 13 H 3.198882 1.091836 0.000000 14 H 2.592815 1.090559 1.769172 0.000000 15 H 3.793001 1.085768 1.774473 1.776196 0.000000 16 C 3.565645 3.957836 4.789361 4.302634 4.138773 17 C 4.427704 4.330934 4.957960 4.992078 4.380277 18 H 5.095118 4.414838 5.085229 5.135219 4.192365 19 H 5.173789 5.395514 5.995176 6.021677 5.474034 20 C 3.272383 4.709166 5.420455 4.881172 5.177569 21 H 4.334268 5.744354 6.462357 5.943000 6.135859 22 H 2.981462 4.661509 5.178464 4.919973 5.276659 23 H 2.971688 4.760478 5.526732 4.683318 5.301267 24 C 4.745469 4.949586 5.913109 5.150405 4.903669 25 H 5.502354 5.914385 6.824885 6.168379 5.891864 26 H 4.671340 5.144548 6.164310 5.112936 5.168974 27 H 5.292294 4.903801 5.887192 5.180378 4.620165 28 O 2.571041 2.831218 3.845170 2.582282 3.136168 29 H 4.172965 3.170464 4.246611 2.942244 2.862466 30 C 4.824022 3.260092 4.271705 3.353274 2.614379 31 H 5.099141 3.039449 3.917751 3.099893 2.204018 32 O 4.416570 2.907585 3.846651 3.381120 2.354331 33 H 5.116636 4.660288 4.834995 5.590222 4.755735 34 C 6.183523 4.800526 5.800160 4.846504 4.099642 35 H 6.219074 5.290253 6.338436 5.319989 4.741194 36 H 6.891771 5.239428 6.150995 5.468538 4.398571 37 C 6.945126 5.564610 6.535087 5.363531 4.877181 38 H 6.501470 5.465082 6.463679 5.066988 4.957975 39 H 7.164593 5.436349 6.301178 5.241645 4.652363 40 C 8.347243 7.063716 8.038075 6.887819 6.348357 41 H 8.899330 7.385222 8.311975 7.353868 6.561328 42 H 8.372756 7.404402 8.433955 7.228912 6.779347 43 C 9.289849 8.030412 8.965124 7.706054 7.345510 44 H 8.964175 7.964136 8.916013 7.505460 7.401860 45 H 9.451794 7.940095 8.794205 7.618664 7.196955 46 C 10.689605 9.482731 10.429376 9.197298 8.773116 47 H 11.390659 10.198941 11.119608 9.837243 9.510708 48 H 11.162640 9.759734 10.675617 9.583629 8.963722 49 H 10.748814 9.778555 10.776188 9.492810 9.129256 16 17 18 19 20 16 C 0.000000 17 C 1.534483 0.000000 18 H 2.130191 1.089739 0.000000 19 H 2.136172 1.094112 1.762835 0.000000 20 C 1.542951 2.555801 3.464519 2.705575 0.000000 21 H 2.143821 2.869558 3.747739 2.593805 1.091943 22 H 2.216629 2.762763 3.802788 2.910675 1.087211 23 H 2.183572 3.495761 4.292008 3.747721 1.090939 24 C 1.529322 2.515111 2.617522 2.784077 2.483528 25 H 2.136654 2.734633 2.914813 2.554750 2.696334 26 H 2.178192 3.475476 3.644765 3.769511 2.706627 27 H 2.160913 2.742191 2.390712 3.153981 3.441689 28 O 2.366740 3.647443 3.917015 4.471921 2.918138 29 H 3.424616 4.412026 4.208489 5.302876 4.453102 30 C 3.591404 4.217800 3.754775 5.140321 4.887094 31 H 4.481634 4.990174 4.506629 5.985698 5.734442 32 O 2.688043 2.973259 2.480643 3.951645 4.129309 33 H 3.501500 2.152304 2.455187 2.500038 4.163016 34 C 4.381195 4.978779 4.347823 5.714040 5.697319 35 H 3.989586 4.700965 4.152460 5.276374 5.212291 36 H 4.836845 5.117003 4.296523 5.815044 6.273093 37 C 5.666726 6.427222 5.857166 7.176138 6.837773 38 H 5.594818 6.578564 6.175481 7.328315 6.575192 39 H 6.240878 6.897072 6.287764 7.738773 7.457135 40 C 6.716810 7.424580 6.778588 8.037905 7.874793 41 H 7.034316 7.531070 6.758410 8.121933 8.312385 42 H 6.464465 7.236620 6.649969 7.727766 7.528098 43 C 8.038188 8.845533 8.243606 9.488569 9.103306 44 H 7.986210 8.954671 8.471276 9.602027 8.906154 45 H 8.451870 9.192888 8.555971 9.921459 9.575550 46 C 9.170077 9.924353 9.275128 10.467244 10.227994 47 H 10.092548 10.902717 10.279230 11.472547 11.103902 48 H 9.450887 10.051751 9.308468 10.580749 10.613077 49 H 9.030969 9.829582 9.226752 10.276041 10.006173 21 22 23 24 25 21 H 0.000000 22 H 1.756220 0.000000 23 H 1.766255 1.772868 0.000000 24 C 2.593993 3.456818 2.797733 0.000000 25 H 2.346003 3.645455 3.166381 1.091861 0.000000 26 H 2.868424 3.763337 2.577658 1.090915 1.768597 27 H 3.619453 4.321510 3.777120 1.085713 1.777877 28 O 3.834955 3.458038 2.575961 2.837839 3.848106 29 H 5.211436 5.100206 4.233525 3.316346 4.398018 30 C 5.585067 5.496993 4.897863 3.454465 4.481606 31 H 6.521738 6.221030 5.716892 4.528091 5.561268 32 O 4.814606 4.619619 4.416909 2.914367 3.859953 33 H 4.535679 3.810569 5.126891 4.656620 4.836951 34 C 6.177117 6.479111 5.699270 3.692589 4.551983 35 H 5.536849 6.107528 5.207909 2.982126 3.726897 36 H 6.694275 7.005429 6.433579 4.179156 4.914393 37 C 7.352824 7.639614 6.643553 4.939343 5.804613 38 H 7.127279 7.388573 6.213775 4.901259 5.807714 39 H 8.070616 8.161327 7.283449 5.717964 6.640054 40 C 8.232202 8.764509 7.695832 5.728306 6.411966 41 H 8.637079 9.173619 8.264963 6.061310 6.680741 42 H 7.759478 8.490395 7.337034 5.293866 5.850061 43 C 9.498143 9.989014 8.799696 7.080013 7.785720 44 H 9.322200 9.797242 8.478490 7.050866 7.784622 45 H 10.062730 10.391734 9.289693 7.643000 8.426850 46 C 10.506837 11.167225 9.951740 8.063952 8.631702 47 H 11.413138 12.034772 10.761300 9.018261 9.613136 48 H 10.872934 11.535139 10.440145 8.351152 8.881824 49 H 10.183267 10.996180 9.717792 7.805510 8.266609 26 27 28 29 30 26 H 0.000000 27 H 1.776260 0.000000 28 O 2.585024 3.147410 0.000000 29 H 3.091500 3.021738 1.834275 0.000000 30 C 3.535356 2.843905 2.638541 1.127832 0.000000 31 H 4.597740 3.925973 3.268500 1.762238 1.108756 32 O 3.376981 2.361481 2.582494 2.014466 1.362138 33 H 5.588751 4.740309 5.160835 5.898322 5.543305 34 C 3.693658 2.841338 3.758449 2.157475 1.541323 35 H 2.909754 2.169070 3.691891 2.462550 2.170562 36 H 4.410030 3.171114 4.587092 3.071217 2.165805 37 C 4.672240 4.212806 4.547847 2.784747 2.547433 38 H 4.415835 4.385936 4.142946 2.533676 2.760090 39 H 5.527498 4.966802 4.971094 3.141431 2.771546 40 C 5.441624 4.946075 5.861880 4.199983 3.928360 41 H 5.957293 5.149988 6.436378 4.744756 4.223823 42 H 4.939789 4.587999 5.818260 4.363938 4.213510 43 C 6.658530 6.379733 6.893114 5.229283 5.115088 44 H 6.478449 6.492781 6.633207 5.100840 5.225014 45 H 7.282577 6.901114 7.176567 5.425143 5.229406 46 C 7.657036 7.341320 8.229387 6.615511 6.451252 47 H 8.548111 8.334846 8.993853 7.385382 7.291910 48 H 8.076665 7.528811 8.686938 7.012111 6.675674 49 H 7.351398 7.150087 8.238955 6.761185 6.670493 31 32 33 34 35 31 H 0.000000 32 O 2.045148 0.000000 33 H 5.998733 4.192239 0.000000 34 C 2.182638 2.469349 6.501203 0.000000 35 H 3.081797 2.773955 6.473875 1.094581 0.000000 36 H 2.589901 2.720019 6.440748 1.096259 1.759307 37 C 2.713621 3.790563 7.942647 1.532721 2.157573 38 H 2.974351 4.059128 8.194720 2.157402 2.506717 39 H 2.479953 4.038918 8.186700 2.162757 3.063626 40 C 4.173738 5.026506 9.028484 2.562743 2.787020 41 H 4.412637 5.167430 9.000763 2.791944 3.110299 42 H 4.706252 5.179896 9.004337 2.784032 2.558817 43 C 5.163737 6.337174 10.439204 3.938444 4.218052 44 H 5.307673 6.501503 10.631681 4.220274 4.404463 45 H 5.043785 6.488723 10.626893 4.223896 4.745858 46 C 6.575595 7.585391 11.567150 5.122951 5.236196 47 H 7.327720 8.488366 12.538467 6.051650 6.212601 48 H 6.765234 7.722812 11.591746 5.285751 5.462602 49 H 6.964606 7.731355 11.593186 5.280414 5.163393 36 37 38 39 40 36 H 0.000000 37 C 2.164534 0.000000 38 H 3.065447 1.097853 0.000000 39 H 2.514628 1.097417 1.755326 0.000000 40 C 2.803276 1.533062 2.159647 2.158450 0.000000 41 H 2.584396 2.160820 3.064885 2.510705 1.097864 42 H 3.118882 2.159101 2.511616 3.062635 1.097756 43 C 4.236347 2.567795 2.792399 2.793789 1.533409 44 H 4.759264 2.793265 2.568634 3.114648 2.157611 45 H 4.427629 2.790924 3.105999 2.567760 2.159148 46 C 5.254689 3.936189 4.222409 4.220326 2.560234 47 H 6.233067 4.745493 4.900702 4.901511 3.511399 48 H 5.187509 4.258220 4.782136 4.441488 2.829706 49 H 5.472432 4.258481 4.448859 4.780520 2.826192 41 42 43 44 45 41 H 0.000000 42 H 1.755063 0.000000 43 C 2.158292 2.158160 0.000000 44 H 3.061138 2.505757 1.096880 0.000000 45 H 2.512405 3.062116 1.096947 1.753849 0.000000 46 C 2.779470 2.784441 1.531816 2.160425 2.160184 47 H 3.785854 3.787329 2.183738 2.501715 2.503678 48 H 2.603142 3.150329 2.180209 3.077930 2.523375 49 H 3.136528 2.604580 2.180499 2.526387 3.078069 46 47 48 49 46 C 0.000000 47 H 1.093841 0.000000 48 H 1.094851 1.767148 0.000000 49 H 1.094890 1.767077 1.767009 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8282848 0.1666346 0.1573546 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.4967305737 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02037 SCF Done: E(RB3LYP) = -795.601977980 A.U. after 13 cycles Convg = 0.2528D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000946600 0.000914675 -0.004013112 2 6 0.000000096 -0.001543586 0.001327567 3 6 -0.000684211 0.000071807 0.000498962 4 1 0.001095952 -0.000145111 0.001157841 5 1 -0.000149840 -0.000190548 -0.000088048 6 6 0.000274588 -0.000002398 -0.000104380 7 1 -0.000099237 -0.000153831 -0.000081519 8 6 -0.000012716 0.000761912 0.000013483 9 1 0.000124188 -0.000010410 0.000171527 10 1 -0.000203314 0.000098069 -0.000257729 11 1 -0.000147779 0.000119767 0.000103745 12 6 -0.000143195 0.001624373 -0.000777734 13 1 -0.000026522 -0.000322327 0.000114005 14 1 -0.000066174 -0.000203999 -0.000037705 15 1 0.000460059 -0.000986238 0.000916237 16 6 0.000479608 0.001081718 -0.000345725 17 6 -0.000287129 -0.000250572 0.000017597 18 1 0.000866802 0.000792255 0.001694159 19 1 -0.000215111 0.000097650 -0.000030273 20 6 0.000046903 -0.000682735 0.000203822 21 1 0.000091990 0.000082805 0.000078548 22 1 0.000043193 -0.000181588 -0.000035667 23 1 0.000004969 -0.000083601 0.000081055 24 6 -0.000340858 -0.001508886 0.000034975 25 1 -0.000110348 0.000350578 0.000220623 26 1 -0.000067495 0.000027510 -0.000102165 27 1 -0.000100017 0.001334284 0.000135906 28 8 0.000928463 0.000025488 -0.001949419 29 1 0.001181019 -0.000156457 0.003377954 30 6 -0.006724913 -0.004331235 -0.002488557 31 1 -0.000106955 0.001070872 0.001086978 32 8 0.002750982 0.002011386 -0.001979382 33 1 0.000029630 0.000090690 -0.000079452 34 6 0.001733858 0.000218240 0.000502248 35 1 0.000434232 0.000029733 0.000125609 36 1 0.000086868 -0.000072560 0.000358432 37 6 -0.000015391 0.000157745 0.000076931 38 1 -0.000296214 -0.000017905 0.000096872 39 1 0.000071814 -0.000076883 0.000061670 40 6 -0.000256136 0.000039763 0.000070628 41 1 0.000135469 -0.000081570 -0.000026640 42 1 -0.000037697 0.000063958 0.000034870 43 6 0.000097449 -0.000074623 -0.000139845 44 1 -0.000065075 -0.000017516 0.000015675 45 1 0.000056346 0.000038362 0.000011538 46 6 0.000046766 0.000034917 -0.000036653 47 1 0.000030227 -0.000036292 -0.000016717 48 1 -0.000002436 0.000016128 -0.000001162 49 1 0.000033890 -0.000023816 0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724913 RMS 0.001017429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001989059 RMS 0.000283235 Search for a local minimum. Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.06D-03 DEPred=-8.28D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 7.58D-01 DXNew= 3.6298D+00 2.2751D+00 Trust test= 1.28D+00 RLast= 7.58D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00152 0.00216 0.00230 0.00247 0.00295 Eigenvalues --- 0.00329 0.00347 0.00441 0.00632 0.00748 Eigenvalues --- 0.00856 0.00982 0.01190 0.01472 0.01691 Eigenvalues --- 0.02018 0.02070 0.02187 0.02422 0.02635 Eigenvalues --- 0.02781 0.02844 0.03032 0.03135 0.03296 Eigenvalues --- 0.03401 0.03431 0.03438 0.03440 0.03577 Eigenvalues --- 0.03924 0.04056 0.04266 0.04364 0.04570 Eigenvalues --- 0.04791 0.04791 0.04817 0.04875 0.04955 Eigenvalues --- 0.05046 0.05140 0.05244 0.05291 0.05447 Eigenvalues --- 0.05489 0.05502 0.05608 0.05779 0.05788 Eigenvalues --- 0.05852 0.05986 0.06063 0.06162 0.06404 Eigenvalues --- 0.06825 0.07184 0.07285 0.07734 0.08004 Eigenvalues --- 0.08341 0.08442 0.08475 0.08537 0.08766 Eigenvalues --- 0.08972 0.09094 0.09859 0.10181 0.10444 Eigenvalues --- 0.11018 0.11228 0.11276 0.11449 0.12286 Eigenvalues --- 0.12323 0.12357 0.13427 0.14654 0.14943 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16016 0.16106 0.16166 0.16934 Eigenvalues --- 0.20716 0.21711 0.21908 0.21920 0.21974 Eigenvalues --- 0.22211 0.23031 0.24314 0.24919 0.25655 Eigenvalues --- 0.26271 0.26726 0.27562 0.27802 0.27978 Eigenvalues --- 0.28091 0.28679 0.28740 0.29168 0.29269 Eigenvalues --- 0.29298 0.29953 0.30972 0.31896 0.32365 Eigenvalues --- 0.33368 0.33921 0.33925 0.34029 0.34030 Eigenvalues --- 0.34056 0.34080 0.34142 0.34260 0.34260 Eigenvalues --- 0.34277 0.34309 0.34368 0.34379 0.34543 Eigenvalues --- 0.34611 0.34625 0.34740 0.34783 0.34897 Eigenvalues --- 0.34923 0.34948 0.35366 0.35489 0.36450 Eigenvalues --- 0.798331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.09897296D-04. DIIS coeffs: 1.51424 -1.29557 0.57460 0.47673 -0.27000 Iteration 1 RMS(Cart)= 0.03183410 RMS(Int)= 0.00051332 Iteration 2 RMS(Cart)= 0.00063567 RMS(Int)= 0.00029265 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00029265 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95245 -0.00018 0.00534 0.00323 0.00865 2.96110 R2 2.94931 -0.00011 0.00636 0.00416 0.01047 2.95978 R3 2.35022 -0.00027 -0.00110 0.00023 -0.00039 2.34982 R4 4.42757 0.00015 0.01435 0.03347 0.04736 4.47493 R5 4.99438 0.00077 -0.00405 -0.00904 -0.01303 4.98135 R6 3.67889 0.00009 -0.02664 -0.04402 -0.07110 3.60779 R7 2.90068 0.00041 -0.00027 0.00172 0.00204 2.90272 R8 2.91469 -0.00024 -0.00102 -0.00057 -0.00159 2.91310 R9 2.89614 -0.00041 -0.00087 0.00048 -0.00038 2.89576 R10 2.06085 0.00021 -0.00024 0.00095 0.00130 2.06216 R11 2.06779 0.00003 -0.00025 0.00039 0.00014 2.06794 R12 2.88886 0.00022 -0.00057 0.00197 0.00164 2.89050 R13 4.70723 0.00034 -0.00278 -0.02026 -0.02337 4.68387 R14 2.06825 0.00004 0.00026 -0.00021 0.00005 2.06830 R15 2.88842 0.00020 -0.00064 0.00220 0.00178 2.89021 R16 2.06727 0.00000 0.00001 0.00010 0.00011 2.06738 R17 2.06375 0.00006 0.00000 0.00020 0.00020 2.06395 R18 2.05534 0.00007 -0.00029 0.00011 -0.00019 2.05515 R19 2.06125 0.00006 -0.00020 -0.00015 -0.00035 2.06090 R20 2.06327 0.00020 0.00046 0.00022 0.00068 2.06395 R21 2.06086 0.00014 0.00075 -0.00001 0.00074 2.06160 R22 2.05180 0.00018 0.00048 0.00088 0.00151 2.05331 R23 4.94046 0.00015 -0.00193 -0.00344 -0.00553 4.93492 R24 4.44904 0.00064 0.01421 0.01484 0.02840 4.47744 R25 2.89975 0.00043 -0.00025 0.00220 0.00231 2.90206 R26 2.91575 -0.00045 -0.00049 -0.00106 -0.00156 2.91420 R27 2.89000 -0.00001 -0.00125 0.00248 0.00186 2.89186 R28 2.05931 0.00077 -0.00044 0.00148 0.00104 2.06035 R29 2.06757 0.00003 -0.00013 0.00034 0.00022 2.06779 R30 4.68774 0.00053 -0.00252 -0.01719 -0.01999 4.66775 R31 2.06347 0.00008 0.00000 0.00015 0.00016 2.06363 R32 2.05453 0.00012 -0.00014 -0.00009 -0.00023 2.05430 R33 2.06158 -0.00002 -0.00003 -0.00047 -0.00050 2.06108 R34 2.06332 0.00027 0.00020 0.00018 0.00038 2.06370 R35 2.06153 0.00010 0.00048 -0.00001 0.00046 2.06199 R36 2.05170 -0.00010 0.00047 -0.00025 0.00037 2.05207 R37 4.46255 0.00059 0.01697 0.01492 0.03155 4.49410 R38 3.46628 0.00123 0.03865 0.04472 0.08315 3.54942 R39 4.98612 0.00048 0.02055 0.00632 0.02695 5.01307 R40 4.88021 0.00048 -0.00724 -0.02670 -0.03408 4.84613 R41 2.13129 -0.00195 -0.00470 -0.00883 -0.01334 2.11795 R42 2.09525 -0.00057 -0.00010 -0.00269 -0.00279 2.09245 R43 2.57407 0.00199 0.00228 0.00843 0.01192 2.58599 R44 2.91268 -0.00056 0.00505 -0.00489 0.00016 2.91284 R45 2.06846 -0.00008 0.00037 -0.00032 0.00005 2.06851 R46 2.07163 0.00034 0.00003 0.00091 0.00094 2.07257 R47 2.89642 0.00017 0.00000 -0.00157 -0.00157 2.89486 R48 2.07464 0.00003 -0.00005 -0.00004 -0.00008 2.07456 R49 2.07382 0.00010 0.00004 0.00029 0.00032 2.07414 R50 2.89707 -0.00008 0.00009 -0.00012 -0.00003 2.89703 R51 2.07466 0.00001 -0.00008 0.00004 -0.00004 2.07463 R52 2.07446 0.00004 0.00003 0.00011 0.00014 2.07460 R53 2.89772 -0.00018 0.00006 -0.00044 -0.00038 2.89735 R54 2.07280 0.00001 0.00008 -0.00005 0.00003 2.07283 R55 2.07293 -0.00002 0.00001 -0.00005 -0.00004 2.07289 R56 2.89471 -0.00010 -0.00009 -0.00022 -0.00030 2.89441 R57 2.06706 -0.00001 -0.00001 0.00001 -0.00001 2.06705 R58 2.06897 0.00000 0.00003 -0.00003 0.00000 2.06897 R59 2.06904 -0.00003 0.00003 -0.00010 -0.00007 2.06897 A1 2.07902 0.00003 -0.00297 -0.00257 -0.00530 2.07372 A2 1.99837 -0.00024 -0.00101 0.00082 -0.00015 1.99821 A3 2.04086 -0.00041 0.00149 0.00043 0.00195 2.04281 A4 1.91604 -0.00033 -0.00208 -0.00283 -0.00499 1.91106 A5 1.73461 -0.00031 -0.00104 -0.00293 -0.00416 1.73045 A6 2.00096 0.00029 -0.00230 0.00056 -0.00161 1.99935 A7 2.11760 0.00019 0.00003 0.00006 0.00005 2.11765 A8 2.00592 0.00026 0.00241 0.00079 0.00302 2.00894 A9 1.73608 -0.00016 0.00007 -0.00235 -0.00233 1.73375 A10 0.96141 -0.00011 -0.00120 0.00013 -0.00112 0.96029 A11 1.90617 0.00021 0.00045 0.00059 0.00110 1.90727 A12 1.89622 -0.00065 0.00170 -0.00411 -0.00246 1.89376 A13 1.89043 0.00021 0.00057 -0.00099 -0.00050 1.88994 A14 1.95673 0.00017 -0.00032 0.00106 0.00076 1.95749 A15 1.92939 -0.00015 0.00031 0.00211 0.00243 1.93182 A16 1.88344 0.00020 -0.00267 0.00117 -0.00149 1.88196 A17 1.87471 0.00039 -0.00060 0.00439 0.00396 1.87867 A18 1.87698 -0.00014 0.00037 -0.00236 -0.00203 1.87494 A19 1.99437 -0.00029 0.00054 -0.00119 -0.00080 1.99357 A20 1.87924 -0.00013 -0.00071 -0.00097 -0.00181 1.87743 A21 1.90420 0.00007 0.00181 0.00021 0.00206 1.90626 A22 1.93030 0.00011 -0.00148 0.00001 -0.00137 1.92892 A23 1.84568 -0.00062 -0.00709 -0.01352 -0.02088 1.82480 A24 1.93844 -0.00017 -0.00041 -0.00216 -0.00261 1.93583 A25 1.92809 0.00018 0.00225 0.00197 0.00437 1.93246 A26 1.90399 0.00003 -0.00091 0.00101 0.00005 1.90404 A27 1.93608 -0.00005 -0.00069 -0.00092 -0.00165 1.93443 A28 1.84940 0.00004 -0.00003 -0.00027 -0.00028 1.84912 A29 1.90578 -0.00004 -0.00035 0.00034 -0.00005 1.90573 A30 1.88040 -0.00019 -0.00062 0.00018 -0.00044 1.87996 A31 1.97937 0.00034 -0.00120 0.00286 0.00166 1.98102 A32 1.93935 -0.00032 0.00203 -0.00268 -0.00065 1.93870 A33 1.87341 0.00004 -0.00076 0.00043 -0.00034 1.87307 A34 1.88370 0.00024 -0.00031 0.00065 0.00034 1.88404 A35 1.90400 -0.00010 0.00077 -0.00137 -0.00059 1.90340 A36 1.88377 0.00008 -0.00211 0.00071 -0.00125 1.88252 A37 1.94103 -0.00001 -0.00013 -0.00085 -0.00127 1.93976 A38 1.93313 0.00035 0.00801 0.00496 0.01320 1.94633 A39 1.89054 -0.00006 -0.00174 -0.00111 -0.00284 1.88770 A40 1.90502 -0.00029 -0.00194 -0.00309 -0.00517 1.89984 A41 1.90941 -0.00009 -0.00228 -0.00081 -0.00316 1.90625 A42 2.04935 -0.00052 0.00072 -0.00170 -0.00102 2.04832 A43 1.91647 -0.00063 -0.01262 -0.01768 -0.03036 1.88611 A44 1.90354 0.00023 0.00002 0.00094 0.00108 1.90462 A45 1.89393 -0.00053 0.00108 -0.00283 -0.00183 1.89211 A46 1.89637 0.00000 -0.00017 -0.00377 -0.00411 1.89226 A47 1.96000 0.00012 0.00041 0.00019 0.00053 1.96052 A48 1.92601 -0.00021 0.00088 0.00327 0.00435 1.93035 A49 1.88274 0.00038 -0.00226 0.00195 -0.00032 1.88241 A50 1.99531 -0.00033 0.00033 -0.00131 -0.00102 1.99429 A51 1.90590 -0.00001 0.00106 -0.00063 0.00033 1.90623 A52 1.92978 0.00023 -0.00132 0.00071 -0.00053 1.92925 A53 1.87306 0.00041 -0.00018 0.00372 0.00369 1.87675 A54 1.87679 -0.00014 0.00060 -0.00138 -0.00082 1.87597 A55 1.87883 -0.00013 -0.00051 -0.00104 -0.00162 1.87721 A56 1.85176 -0.00072 -0.00636 -0.01334 -0.01977 1.83199 A57 1.87924 -0.00006 -0.00100 0.00076 -0.00024 1.87900 A58 1.98515 -0.00004 -0.00041 0.00096 0.00054 1.98569 A59 1.93435 -0.00011 0.00148 -0.00154 -0.00006 1.93430 A60 1.87445 0.00007 -0.00062 -0.00011 -0.00073 1.87372 A61 1.88537 0.00013 -0.00028 0.00079 0.00051 1.88588 A62 1.90178 0.00002 0.00074 -0.00078 -0.00004 1.90173 A63 1.88568 0.00018 -0.00169 0.00138 -0.00017 1.88551 A64 1.94369 -0.00007 -0.00024 -0.00092 -0.00141 1.94228 A65 1.92505 0.00029 0.00572 0.00424 0.01020 1.93524 A66 1.88916 -0.00004 -0.00076 -0.00079 -0.00155 1.88762 A67 1.91046 -0.00040 -0.00133 -0.00436 -0.00591 1.90455 A68 1.90912 0.00002 -0.00183 0.00026 -0.00153 1.90759 A69 1.91662 -0.00044 -0.01147 -0.01934 -0.03104 1.88558 A70 0.88827 -0.00022 -0.00065 0.00637 0.00546 0.89373 A71 1.09999 0.00012 0.00387 0.00443 0.00828 1.10827 A72 2.05345 0.00032 0.00393 0.00010 0.00384 2.05729 A73 2.31302 0.00029 0.00663 0.00128 0.00634 2.31935 A74 1.27957 0.00005 0.00120 0.00114 0.00234 1.28191 A75 1.58550 0.00005 0.00730 0.01037 0.01806 1.60356 A76 0.98470 0.00022 -0.00267 -0.00916 -0.01150 0.97320 A77 2.80106 -0.00062 -0.01180 -0.01845 -0.02966 2.77140 A78 2.01074 0.00025 0.00685 0.00621 0.01263 2.02337 A79 2.20025 0.00055 0.01028 0.01563 0.02547 2.22572 A80 1.81477 0.00033 0.00913 0.00674 0.01554 1.83031 A81 1.87852 -0.00034 -0.00154 0.00527 0.00378 1.88231 A82 1.86465 0.00059 0.00038 0.00909 0.00983 1.87449 A83 1.94278 0.00035 0.00293 -0.00295 0.00033 1.94311 A84 1.91672 -0.00061 -0.01052 -0.00125 -0.01159 1.90513 A85 2.03145 -0.00023 0.00093 -0.01373 -0.01378 2.01766 A86 1.35735 0.00041 0.00737 0.01571 0.02338 1.38073 A87 1.37523 0.00015 0.00553 0.00821 0.01398 1.38921 A88 1.35678 0.00046 0.00711 0.01529 0.02231 1.37909 A89 1.37282 0.00007 0.00445 0.00870 0.01317 1.38599 A90 1.04060 0.00009 0.00315 0.00658 0.01007 1.05066 A91 1.08206 0.00022 0.00477 0.00921 0.01394 1.09599 A92 2.08959 0.00023 0.00724 0.01503 0.02272 2.11231 A93 1.76841 0.00018 0.00603 0.01618 0.02253 1.79095 A94 2.50806 -0.00048 -0.00722 -0.00762 -0.01498 2.49308 A95 2.09828 0.00034 0.00890 0.01694 0.02606 2.12434 A96 2.73810 0.00019 0.00740 0.01409 0.02206 2.76016 A97 1.37409 -0.00004 0.00335 0.00435 0.00793 1.38202 A98 1.03168 0.00001 0.00154 0.00426 0.00631 1.03799 A99 1.76878 0.00036 0.00544 0.01569 0.02115 1.78993 A100 2.69300 0.00026 -0.00110 -0.00224 -0.00387 2.68913 A101 1.37778 0.00017 0.00238 0.00573 0.00823 1.38600 A102 1.67291 0.00026 0.00173 -0.00089 0.00042 1.67333 A103 1.91467 -0.00024 0.00169 -0.00191 -0.00013 1.91453 A104 1.90649 -0.00021 -0.00192 0.00089 -0.00104 1.90545 A105 1.95353 0.00055 -0.00056 -0.00104 -0.00157 1.95196 A106 1.86472 0.00010 -0.00139 0.00097 -0.00045 1.86427 A107 1.90726 0.00003 0.00298 0.00027 0.00329 1.91055 A108 1.91506 -0.00025 -0.00093 0.00092 -0.00006 1.91500 A109 1.90373 0.00026 -0.00147 0.00328 0.00181 1.90554 A110 1.91145 -0.00010 0.00133 -0.00194 -0.00061 1.91084 A111 1.97961 0.00001 0.00217 -0.00219 -0.00001 1.97959 A112 1.85324 0.00000 -0.00025 0.00029 0.00004 1.85328 A113 1.90637 -0.00017 -0.00024 -0.00028 -0.00051 1.90586 A114 1.90519 0.00001 -0.00170 0.00099 -0.00071 1.90447 A115 1.90796 -0.00008 -0.00023 -0.00032 -0.00055 1.90741 A116 1.90573 0.00013 -0.00041 0.00106 0.00064 1.90637 A117 1.98494 -0.00018 0.00025 -0.00106 -0.00081 1.98412 A118 1.85242 -0.00002 0.00017 -0.00006 0.00011 1.85253 A119 1.90411 0.00014 -0.00010 0.00063 0.00053 1.90463 A120 1.90404 0.00002 0.00032 -0.00018 0.00014 1.90418 A121 1.90417 0.00011 -0.00046 0.00135 0.00088 1.90506 A122 1.90619 -0.00002 0.00015 -0.00060 -0.00045 1.90574 A123 1.97718 -0.00012 0.00016 -0.00061 -0.00045 1.97673 A124 1.85275 -0.00001 -0.00002 0.00016 0.00014 1.85289 A125 1.90990 -0.00002 0.00019 -0.00032 -0.00013 1.90977 A126 1.90951 0.00007 -0.00003 0.00008 0.00004 1.90955 A127 1.94526 -0.00006 -0.00014 -0.00002 -0.00016 1.94510 A128 1.93927 0.00003 0.00005 0.00005 0.00010 1.93937 A129 1.93963 -0.00003 0.00023 -0.00045 -0.00022 1.93941 A130 1.87946 0.00002 -0.00018 0.00033 0.00015 1.87961 A131 1.87930 0.00005 -0.00001 0.00015 0.00015 1.87945 A132 1.87794 0.00000 0.00003 -0.00004 0.00000 1.87793 D1 0.77469 -0.00020 0.00058 0.00328 0.00384 0.77853 D2 -1.36455 -0.00013 -0.00037 0.00420 0.00377 -1.36078 D3 2.87701 -0.00012 0.00158 0.00558 0.00714 2.88415 D4 -3.04557 0.00003 -0.00852 0.00186 -0.00670 -3.05227 D5 1.09837 0.00010 -0.00947 0.00278 -0.00677 1.09161 D6 -0.94324 0.00011 -0.00752 0.00417 -0.00341 -0.94665 D7 -2.05125 0.00040 0.00411 0.01018 0.01462 -2.03663 D8 2.09269 0.00047 0.00316 0.01110 0.01456 2.10725 D9 0.05107 0.00047 0.00511 0.01249 0.01792 0.06899 D10 -1.59002 -0.00025 0.00233 0.00808 0.01049 -1.57953 D11 2.55393 -0.00018 0.00138 0.00900 0.01042 2.56435 D12 0.51231 -0.00017 0.00333 0.01039 0.01379 0.52610 D13 -1.08299 0.00017 0.00221 0.00879 0.01095 -1.07204 D14 3.06095 0.00024 0.00126 0.00971 0.01089 3.07184 D15 1.01934 0.00025 0.00321 0.01109 0.01425 1.03359 D16 -0.77691 0.00018 -0.00106 -0.00268 -0.00366 -0.78057 D17 1.36327 0.00013 0.00013 -0.00364 -0.00349 1.35978 D18 -2.87714 0.00029 -0.00205 -0.00495 -0.00711 -2.88425 D19 3.04431 0.00014 0.00755 -0.00136 0.00635 3.05066 D20 -1.09870 0.00010 0.00875 -0.00232 0.00652 -1.09218 D21 0.94408 0.00026 0.00657 -0.00362 0.00290 0.94698 D22 2.03472 -0.00056 -0.00479 -0.00986 -0.01463 2.02009 D23 -2.10828 -0.00060 -0.00359 -0.01083 -0.01446 -2.12274 D24 -0.06551 -0.00044 -0.00577 -0.01213 -0.01808 -0.08359 D25 1.55004 -0.00002 -0.00493 -0.00933 -0.01428 1.53576 D26 -2.59296 -0.00007 -0.00374 -0.01029 -0.01411 -2.60707 D27 -0.55019 0.00009 -0.00592 -0.01160 -0.01773 -0.56792 D28 1.07994 -0.00028 -0.00331 -0.00853 -0.01182 1.06812 D29 -3.06306 -0.00033 -0.00211 -0.00949 -0.01165 -3.07472 D30 -1.02029 -0.00017 -0.00429 -0.01079 -0.01527 -1.03556 D31 -0.08522 0.00022 -0.00651 -0.01010 -0.01671 -0.10193 D32 -0.34137 0.00012 0.00465 0.01071 0.01512 -0.32625 D33 2.80393 -0.00040 -0.01306 -0.03820 -0.05285 2.75107 D34 -2.48532 0.00027 -0.00248 -0.00398 -0.00648 -2.49180 D35 -2.74147 0.00017 0.00868 0.01683 0.02535 -2.71612 D36 0.40383 -0.00036 -0.00903 -0.03207 -0.04262 0.36121 D37 0.50806 -0.00006 -0.00320 -0.00462 -0.00764 0.50042 D38 -0.55687 -0.00009 -0.00513 -0.00858 -0.01371 -0.57058 D39 1.61821 0.00005 0.00002 0.00071 0.00086 1.61907 D40 2.67436 0.00000 0.00061 0.00226 0.00329 2.67765 D41 -1.61853 0.00005 0.00020 -0.00033 -0.00014 -1.61867 D42 -2.68346 0.00002 -0.00172 -0.00429 -0.00621 -2.68967 D43 -0.50838 0.00016 0.00343 0.00500 0.00836 -0.50002 D44 0.54777 0.00011 0.00401 0.00655 0.01079 0.55856 D45 2.53946 -0.00033 -0.00036 -0.00207 -0.00215 2.53731 D46 1.47453 -0.00035 -0.00228 -0.00603 -0.00822 1.46631 D47 -2.63357 -0.00022 0.00287 0.00326 0.00635 -2.62722 D48 -1.57742 -0.00026 0.00345 0.00482 0.00878 -1.56864 D49 1.25203 0.00029 0.00285 0.00094 0.00391 1.25593 D50 -3.01274 0.00026 0.00190 0.00083 0.00276 -3.00997 D51 -0.86285 0.00011 0.00064 -0.00171 -0.00105 -0.86390 D52 -2.92857 -0.00028 0.00508 -0.00315 0.00204 -2.92653 D53 -0.91016 -0.00031 0.00413 -0.00326 0.00090 -0.90926 D54 1.23973 -0.00046 0.00287 -0.00580 -0.00291 1.23682 D55 -0.82627 -0.00001 0.00167 0.00051 0.00235 -0.82392 D56 1.19215 -0.00004 0.00072 0.00040 0.00121 1.19335 D57 -2.94115 -0.00019 -0.00054 -0.00214 -0.00261 -2.94376 D58 -2.88505 -0.00004 -0.00427 0.00189 -0.00234 -2.88739 D59 1.32731 -0.00017 -0.00218 -0.00048 -0.00262 1.32469 D60 -0.82497 -0.00005 -0.00387 0.00126 -0.00256 -0.82753 D61 1.28979 0.00002 -0.00579 0.00325 -0.00253 1.28726 D62 -0.78104 -0.00010 -0.00370 0.00088 -0.00281 -0.78385 D63 -2.93331 0.00002 -0.00539 0.00262 -0.00276 -2.93607 D64 -0.83896 -0.00004 -0.00414 -0.00085 -0.00505 -0.84401 D65 -2.90979 -0.00016 -0.00205 -0.00322 -0.00533 -2.91512 D66 1.22112 -0.00004 -0.00374 -0.00148 -0.00528 1.21584 D67 3.14140 -0.00029 0.00356 -0.00352 -0.00009 3.14132 D68 1.06997 -0.00026 0.00707 -0.00212 0.00488 1.07485 D69 -1.05730 -0.00039 0.00460 -0.00394 0.00058 -1.05672 D70 -1.05397 0.00001 0.00465 -0.00216 0.00240 -1.05157 D71 -3.12541 0.00004 0.00816 -0.00076 0.00736 -3.11805 D72 1.03051 -0.00009 0.00568 -0.00258 0.00306 1.03357 D73 1.09158 0.00026 0.00269 0.00123 0.00389 1.09546 D74 -0.97986 0.00029 0.00620 0.00264 0.00885 -0.97101 D75 -3.10713 0.00016 0.00372 0.00082 0.00455 -3.10257 D76 -0.64186 0.00007 -0.00350 -0.00315 -0.00675 -0.64860 D77 -2.65878 0.00010 -0.00327 -0.00213 -0.00546 -2.66424 D78 1.52875 0.00001 -0.00210 -0.00169 -0.00392 1.52483 D79 -1.15421 0.00020 -0.00219 0.00112 -0.00100 -1.15521 D80 1.00180 0.00015 -0.00176 -0.00017 -0.00186 0.99995 D81 3.09683 0.00023 -0.00138 0.00210 0.00081 3.09764 D82 3.03048 -0.00015 -0.00309 -0.00387 -0.00705 3.02343 D83 -1.09669 -0.00021 -0.00265 -0.00517 -0.00790 -1.10460 D84 0.99833 -0.00013 -0.00227 -0.00289 -0.00524 0.99309 D85 0.96657 -0.00009 -0.00245 -0.00281 -0.00527 0.96129 D86 3.12258 -0.00015 -0.00201 -0.00411 -0.00613 3.11645 D87 -1.06558 -0.00007 -0.00163 -0.00184 -0.00346 -1.06904 D88 0.06904 0.00000 0.00415 0.00444 0.00846 0.07750 D89 1.53623 -0.00007 0.00612 0.00410 0.01016 1.54638 D90 -1.37050 -0.00028 0.00022 -0.00369 -0.00323 -1.37374 D91 -1.13831 -0.00027 -0.00422 -0.01045 -0.01434 -1.15265 D92 0.32131 0.00006 0.00456 0.00720 0.01161 0.33292 D93 1.78180 -0.00008 0.02969 0.04710 0.07591 1.85772 D94 -1.00630 -0.00013 0.00114 0.00113 0.00221 -1.00409 D95 1.09194 0.00016 0.00188 0.00457 0.00651 1.09844 D96 -3.12711 0.00013 0.00112 0.00334 0.00442 -3.12270 D97 1.15109 -0.00026 0.00172 -0.00089 0.00080 1.15188 D98 -3.03387 0.00003 0.00247 0.00255 0.00510 -3.02877 D99 -0.96973 0.00000 0.00170 0.00131 0.00300 -0.96673 D100 -3.10024 -0.00026 0.00108 -0.00154 -0.00052 -3.10076 D101 -1.00201 0.00003 0.00183 0.00190 0.00378 -0.99823 D102 1.06213 0.00000 0.00107 0.00066 0.00168 1.06381 D103 1.06136 0.00019 -0.01402 -0.01036 -0.02465 1.03672 D104 0.48173 -0.00010 -0.00877 -0.00579 -0.01495 0.46678 D105 3.13302 0.00032 -0.01298 -0.00841 -0.02145 3.11157 D106 2.55338 0.00003 -0.00773 -0.00384 -0.01175 2.54163 D107 -1.08433 0.00003 -0.01760 -0.01204 -0.02971 -1.11404 D108 -1.66397 -0.00027 -0.01235 -0.00746 -0.02001 -1.68398 D109 -0.55806 0.00002 0.01436 0.01370 0.02824 -0.52982 D110 -0.08226 -0.00010 0.01384 0.01479 0.02879 -0.05347 D111 0.45597 -0.00032 0.02087 0.03156 0.05242 0.50840 D112 2.31079 0.00000 0.02671 0.03424 0.06082 2.37161 D113 -3.11593 0.00029 0.00928 0.05047 0.05876 -3.05718 D114 0.07791 0.00022 0.01140 0.01116 0.02282 0.10073 D115 -1.35829 -0.00016 0.00628 -0.00172 0.00468 -1.35361 D116 -1.11821 -0.00030 0.00175 -0.00608 -0.00367 -1.12188 D117 0.30336 0.00055 0.03688 0.04681 0.08227 0.38563 D118 0.56887 0.00005 0.00997 0.01240 0.02263 0.59150 D119 0.86948 -0.00011 0.00034 0.00016 0.00038 0.86987 D120 -1.24697 -0.00018 -0.00108 -0.00087 -0.00204 -1.24901 D121 3.01920 -0.00015 -0.00069 -0.00083 -0.00159 3.01761 D122 -1.23054 0.00033 -0.00130 0.00296 0.00161 -1.22893 D123 2.93619 0.00026 -0.00272 0.00193 -0.00081 2.93538 D124 0.91918 0.00029 -0.00232 0.00197 -0.00037 0.91881 D125 2.95139 -0.00009 0.00068 -0.00191 -0.00136 2.95003 D126 0.83494 -0.00016 -0.00074 -0.00294 -0.00378 0.83115 D127 -1.18208 -0.00013 -0.00034 -0.00290 -0.00334 -1.18542 D128 2.91605 0.00002 -0.00196 -0.00491 -0.00696 2.90909 D129 -1.29231 0.00004 -0.00366 -0.00395 -0.00770 -1.30002 D130 0.85747 -0.00004 -0.00185 -0.00546 -0.00740 0.85007 D131 -1.26156 0.00003 -0.00092 -0.00553 -0.00652 -1.26808 D132 0.81326 0.00005 -0.00262 -0.00458 -0.00726 0.80601 D133 2.96305 -0.00003 -0.00082 -0.00608 -0.00695 2.95609 D134 0.86455 0.00010 -0.00111 0.00001 -0.00095 0.86360 D135 2.93938 0.00012 -0.00280 0.00097 -0.00169 2.93769 D136 -1.19403 0.00004 -0.00100 -0.00054 -0.00139 -1.19541 D137 -3.12721 0.00015 -0.00069 0.00951 0.00904 -3.11817 D138 -1.05472 0.00018 -0.00282 0.00887 0.00621 -1.04850 D139 1.06842 0.00035 -0.00139 0.01149 0.01035 1.07877 D140 1.06972 -0.00001 -0.00114 0.00874 0.00767 1.07739 D141 -3.14097 0.00002 -0.00327 0.00809 0.00485 -3.13612 D142 -1.01783 0.00019 -0.00184 0.01072 0.00899 -1.00885 D143 -1.07729 -0.00027 -0.00074 0.00519 0.00450 -1.07279 D144 0.99521 -0.00025 -0.00287 0.00455 0.00167 0.99688 D145 3.11834 -0.00007 -0.00144 0.00717 0.00582 3.12416 D146 -1.52992 0.00010 0.00251 0.00295 0.00544 -1.52447 D147 0.64184 -0.00005 0.00344 0.00333 0.00675 0.64859 D148 2.65751 -0.00008 0.00379 0.00307 0.00684 2.66435 D149 -0.06938 -0.00007 -0.00407 -0.00492 -0.00891 -0.07829 D150 1.37111 0.00013 0.00041 0.00389 0.00451 1.37563 D151 1.13663 0.00028 0.00484 0.00838 0.01300 1.14963 D152 -1.53546 0.00012 -0.00508 -0.00563 -0.01059 -1.54605 D153 -0.32009 0.00008 -0.00506 -0.00781 -0.01258 -0.33268 D154 -1.78510 -0.00016 -0.03937 -0.06553 -0.10517 -1.89027 D155 -0.49510 -0.00005 0.00482 -0.00341 0.00180 -0.49331 D156 -2.56760 -0.00020 0.00423 -0.00499 -0.00050 -2.56809 D157 1.64839 0.00007 0.00704 -0.00160 0.00574 1.65413 D158 -0.06243 -0.00008 -0.00793 -0.00353 -0.01175 -0.07418 D159 1.13654 0.00037 0.00205 0.01525 0.01664 1.15318 D160 -0.28799 -0.00042 -0.03339 -0.03917 -0.07127 -0.35926 D161 1.37556 0.00041 -0.00230 0.00886 0.00601 1.38157 D162 -0.55330 0.00010 -0.00668 -0.00472 -0.01167 -0.56497 D163 -1.87395 0.00035 -0.01718 -0.01709 -0.03493 -1.90888 D164 2.52569 -0.00039 -0.00164 -0.00540 -0.00659 2.51910 D165 1.55629 -0.00040 -0.00420 -0.00807 -0.01208 1.54421 D166 -2.65145 -0.00010 0.00540 0.00800 0.01355 -2.63790 D167 -1.69048 -0.00015 0.00619 0.00889 0.01560 -1.67488 D168 -1.64311 -0.00032 -0.03291 -0.04994 -0.08241 -1.72552 D169 1.52029 0.00011 0.02587 0.05348 0.07937 1.59966 D170 1.30552 -0.00014 -0.00406 0.00170 -0.00241 1.30311 D171 0.33492 0.00006 -0.02152 -0.04047 -0.06153 0.27339 D172 -2.78486 0.00049 0.03726 0.06295 0.10025 -2.68461 D173 -2.99964 0.00024 0.00732 0.01116 0.01847 -2.98116 D174 2.54912 -0.00067 -0.03285 -0.05673 -0.08894 2.46018 D175 -0.57066 -0.00025 0.02593 0.04669 0.07284 -0.49782 D176 -0.78543 -0.00049 -0.00400 -0.00509 -0.00894 -0.79437 D177 0.16192 0.00012 -0.02028 0.03196 0.01189 0.17382 D178 -1.87660 0.00026 -0.01849 0.03137 0.01311 -1.86349 D179 2.28214 0.00035 -0.01557 0.03028 0.01493 2.29707 D180 2.57404 -0.00054 -0.01940 -0.02088 -0.03961 2.53443 D181 0.53552 -0.00040 -0.01760 -0.02147 -0.03840 0.49713 D182 -1.58892 -0.00030 -0.01468 -0.02256 -0.03658 -1.62550 D183 -0.43956 -0.00001 -0.02460 0.02301 -0.00070 -0.44026 D184 -2.47808 0.00013 -0.02280 0.02243 0.00051 -2.47756 D185 1.68066 0.00022 -0.01988 0.02134 0.00233 1.68299 D186 -1.01846 0.00003 -0.03144 -0.00219 -0.03417 -1.05264 D187 -3.05698 0.00016 -0.02964 -0.00277 -0.03296 -3.08994 D188 1.10175 0.00026 -0.02672 -0.00386 -0.03114 1.07061 D189 -2.97618 -0.00038 -0.03729 -0.01409 -0.05173 -3.02791 D190 1.26848 -0.00024 -0.03549 -0.01468 -0.05052 1.21797 D191 -0.85596 -0.00014 -0.03257 -0.01577 -0.04870 -0.90466 D192 1.07993 -0.00012 -0.03260 0.00264 -0.03084 1.04910 D193 -0.95859 0.00002 -0.03080 0.00205 -0.02962 -0.98821 D194 -3.08304 0.00011 -0.02788 0.00096 -0.02780 -3.11084 D195 -1.00543 -0.00013 -0.02737 0.01478 -0.01258 -1.01801 D196 1.01591 -0.00004 -0.02776 0.01588 -0.01185 1.00406 D197 -3.13429 -0.00010 -0.02749 0.01423 -0.01323 3.13566 D198 1.11905 -0.00006 -0.02334 0.01186 -0.01151 1.10754 D199 3.14039 0.00003 -0.02372 0.01296 -0.01079 3.12960 D200 -1.00981 -0.00003 -0.02345 0.01131 -0.01217 -1.02198 D201 -3.12495 -0.00006 -0.02388 0.01370 -0.01017 -3.13512 D202 -1.10361 0.00002 -0.02427 0.01481 -0.00945 -1.11306 D203 1.02938 -0.00004 -0.02400 0.01316 -0.01083 1.01854 D204 -1.01641 0.00011 -0.00007 0.00563 0.00555 -1.01085 D205 1.00313 0.00011 -0.00023 0.00596 0.00573 1.00886 D206 3.13408 0.00012 0.00005 0.00578 0.00584 3.13992 D207 3.13939 -0.00010 0.00051 0.00310 0.00360 -3.14019 D208 -1.12426 -0.00010 0.00035 0.00343 0.00378 -1.12048 D209 1.00669 -0.00009 0.00063 0.00325 0.00389 1.01058 D210 1.12006 -0.00001 0.00187 0.00236 0.00423 1.12429 D211 3.13959 -0.00001 0.00172 0.00270 0.00441 -3.13918 D212 -1.01264 0.00000 0.00200 0.00252 0.00452 -1.00812 D213 -1.01378 -0.00007 -0.00144 0.00545 0.00401 -1.00977 D214 1.00431 -0.00004 -0.00164 0.00606 0.00441 1.00872 D215 3.13734 -0.00005 -0.00147 0.00530 0.00384 3.14117 D216 3.13459 0.00005 -0.00124 0.00613 0.00489 3.13947 D217 -1.13051 0.00008 -0.00144 0.00673 0.00529 -1.12522 D218 1.00252 0.00008 -0.00127 0.00598 0.00471 1.00723 D219 1.11812 -0.00001 -0.00157 0.00596 0.00439 1.12250 D220 3.13620 0.00002 -0.00177 0.00656 0.00479 3.14100 D221 -1.01395 0.00001 -0.00159 0.00581 0.00422 -1.00974 D222 3.13724 0.00003 -0.00130 0.00400 0.00271 3.13995 D223 -1.04966 0.00004 -0.00158 0.00444 0.00286 -1.04680 D224 1.04092 0.00003 -0.00135 0.00413 0.00277 1.04369 D225 1.00837 -0.00001 -0.00096 0.00293 0.00197 1.01034 D226 3.10466 0.00000 -0.00124 0.00336 0.00212 3.10678 D227 -1.08795 -0.00001 -0.00101 0.00305 0.00204 -1.08592 D228 -1.01476 -0.00003 -0.00102 0.00287 0.00185 -1.01291 D229 1.08152 -0.00002 -0.00130 0.00331 0.00200 1.08353 D230 -3.11109 -0.00003 -0.00108 0.00300 0.00192 -3.10917 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.153749 0.001800 NO RMS Displacement 0.031933 0.001200 NO Predicted change in Energy=-3.098481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.464208 -0.021481 -0.277455 2 6 0 2.580895 -1.118766 -0.342983 3 6 0 3.802642 -0.647585 0.459998 4 1 0 3.542077 -0.697774 1.518490 5 1 0 4.608079 -1.367074 0.283618 6 6 0 4.266784 0.770234 0.122348 7 1 0 4.648137 0.822918 -0.902211 8 6 0 2.923585 -1.380296 -1.823028 9 1 0 3.495749 -2.309314 -1.872515 10 1 0 3.534020 -0.599837 -2.271351 11 1 0 2.018936 -1.510677 -2.417986 12 6 0 2.015022 -2.416261 0.243922 13 1 0 2.798324 -3.175798 0.194609 14 1 0 1.161052 -2.770476 -0.335252 15 1 0 1.715581 -2.287473 1.280442 16 6 0 1.866572 1.478275 -0.482329 17 6 0 3.133429 1.775306 0.333287 18 1 0 2.851694 1.782713 1.386521 19 1 0 3.462888 2.785679 0.072636 20 6 0 2.069305 1.726435 -1.990796 21 1 0 2.111333 2.806541 -2.146116 22 1 0 2.991546 1.306142 -2.383969 23 1 0 1.228489 1.334911 -2.564650 24 6 0 0.705822 2.358631 -0.013844 25 1 0 0.983296 3.401426 -0.181724 26 1 0 -0.202214 2.152651 -0.582766 27 1 0 0.508606 2.208773 1.043439 28 8 0 0.390319 -0.346266 -0.813648 29 1 0 -0.570404 -0.617514 0.777373 30 6 0 -0.105483 -0.486053 1.788657 31 1 0 -0.093384 -1.501502 2.229998 32 8 0 1.163444 -0.006718 1.607808 33 1 0 5.107665 1.035279 0.770058 34 6 0 -1.045837 0.413386 2.614903 35 1 0 -1.155360 1.384325 2.121493 36 1 0 -0.592094 0.604879 3.594865 37 6 0 -2.426572 -0.223750 2.800167 38 1 0 -2.869523 -0.417576 1.814565 39 1 0 -2.316046 -1.202819 3.283807 40 6 0 -3.389596 0.637881 3.625033 41 1 0 -2.947367 0.833816 4.610582 42 1 0 -3.503384 1.616882 3.141466 43 6 0 -4.774292 0.006759 3.812202 44 1 0 -5.217424 -0.187180 2.827721 45 1 0 -4.662250 -0.971922 4.294779 46 6 0 -5.728186 0.875201 4.637954 47 1 0 -6.706082 0.398443 4.751534 48 1 0 -5.328071 1.056876 5.640751 49 1 0 -5.886082 1.849019 4.163138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.566945 0.000000 3 C 2.530636 1.536053 0.000000 4 H 2.828485 2.136864 1.091246 0.000000 5 H 3.465450 2.136296 1.094305 1.763301 0.000000 6 C 2.939572 2.574310 1.529589 2.151618 2.170386 7 H 3.352720 2.890737 2.175512 3.065235 2.490754 8 C 2.522887 1.541547 2.553784 3.466137 2.697341 9 H 3.450442 2.143322 2.880302 3.754746 2.602691 10 H 2.931593 2.212767 2.744942 3.791115 2.875782 11 H 2.665952 2.185184 3.494185 4.298443 3.744722 12 C 2.512012 1.532372 2.523984 2.628615 2.797555 13 H 3.457228 2.137208 2.733304 2.906274 2.560199 14 H 2.766265 2.178109 3.480961 3.660838 3.772868 15 H 2.761331 2.179485 2.778163 2.433084 3.194892 16 C 1.566249 2.697091 3.025827 3.397909 4.024742 17 C 2.527400 3.022961 2.516804 2.772693 3.471543 18 H 2.819405 3.388672 2.769313 2.578150 3.771265 19 H 3.463731 4.024344 3.471711 3.772428 4.312926 20 C 2.521287 3.327489 3.827116 4.512309 4.603056 21 H 3.450851 4.345091 4.645787 5.268452 5.436580 22 H 2.921086 3.196003 3.544443 4.421306 4.107954 23 H 2.669574 3.575658 4.439037 5.114345 5.180249 24 C 2.511886 3.964407 4.341907 4.442297 5.403422 25 H 3.457851 4.796922 4.975440 5.122649 6.007844 26 H 2.756271 4.301786 4.996754 5.153631 6.023122 27 H 2.762601 4.158012 4.398847 4.227959 5.492694 28 O 1.243474 2.370001 3.654712 3.936496 4.476108 29 H 2.368030 3.381884 4.384651 4.179497 5.255694 30 C 2.636015 3.487240 4.130965 3.663674 5.025833 31 H 3.302102 3.730749 4.363610 3.790619 5.090208 32 O 1.909161 2.655449 2.948482 2.478595 3.933136 33 H 3.935581 3.501905 2.152034 2.452486 2.501501 34 C 3.854241 4.924405 5.410825 4.846210 6.369591 35 H 3.820128 5.128227 5.609903 5.173458 6.645691 36 H 4.428947 5.342796 5.541640 4.806206 6.472616 37 C 4.964961 5.979563 6.667769 6.123085 7.558209 38 H 4.828527 5.903706 6.812162 6.424546 7.691546 39 H 5.326206 6.094317 6.761695 6.139138 7.547954 40 C 6.262873 7.380902 7.962296 7.366789 8.896499 41 H 6.639762 7.675420 8.061298 7.349809 8.980607 42 H 6.249018 7.526195 8.105313 7.591456 9.103138 43 C 7.459557 8.522391 9.231969 8.655604 10.117668 44 H 7.369789 8.469652 9.337006 8.871508 10.217883 45 H 7.703385 8.601950 9.298663 8.665674 10.108637 46 C 8.757614 9.890726 10.517170 9.906718 11.437937 47 H 9.603162 10.700653 11.399331 10.801807 12.291849 48 H 9.073207 10.153337 10.635569 9.937372 11.545626 49 H 8.788879 10.040048 10.668536 10.117830 11.641363 6 7 8 9 10 6 C 0.000000 7 H 1.094499 0.000000 8 C 3.195849 2.945527 0.000000 9 H 3.749344 3.475681 1.092197 0.000000 10 H 2.853740 2.267163 1.087539 1.755804 0.000000 11 H 4.087624 3.828307 1.090580 1.765314 1.773869 12 C 3.903711 4.328879 2.484148 2.585207 3.454468 13 H 4.211028 4.540324 2.703770 2.347381 3.641124 14 H 4.731976 5.039214 2.693065 2.833136 3.753816 15 H 4.147214 4.799832 3.451633 3.620858 4.332444 16 C 2.574485 2.888407 3.329591 4.351168 3.209288 17 C 1.529431 2.174359 3.827735 4.656281 3.547663 18 H 2.150750 3.063774 4.506773 5.270750 4.418387 19 H 2.170424 2.491500 4.608659 5.453773 4.118380 20 C 3.195092 2.941383 3.226410 4.282056 2.763266 21 H 3.733423 3.452164 4.277119 5.306923 3.693661 22 H 2.862701 2.274512 2.745218 3.686099 1.984872 23 H 4.095125 3.836643 3.285681 4.347400 3.024028 24 C 3.901538 4.323130 4.708629 5.747004 4.674138 25 H 4.218640 4.538597 5.415115 6.464034 5.184866 26 H 4.730772 5.039459 4.877560 5.936961 4.938315 27 H 4.128160 4.779316 5.189429 6.151334 5.294266 28 O 4.141212 4.416316 2.916420 3.823408 3.474486 29 H 5.074770 5.668246 4.421751 5.139814 5.112859 30 C 4.844745 5.617034 4.797832 5.449525 5.453677 31 H 5.349208 6.139680 5.054089 5.510449 5.850915 32 O 3.527175 4.373966 4.093343 4.780611 4.584681 33 H 1.094010 1.747211 4.162847 4.557166 3.794750 34 C 5.879125 6.705158 6.218427 6.940894 6.773270 35 H 5.811483 6.567994 6.311907 7.157366 6.724899 36 H 5.974480 6.908781 6.756811 7.422616 7.272459 37 C 7.277343 8.053237 7.164895 7.826712 7.835202 38 H 7.429762 8.089185 6.907895 7.595388 7.598243 39 H 7.564483 8.374138 7.318811 7.847862 8.089910 40 C 8.420597 9.226880 8.579665 9.290692 9.178003 41 H 8.496603 9.385238 8.986752 9.665586 9.561629 42 H 8.378985 9.133947 8.656513 9.462710 9.150819 43 C 9.794844 10.567591 9.640387 10.299213 10.315311 44 H 9.908879 10.595376 9.451404 10.124972 10.136992 45 H 10.008592 10.812652 9.753933 10.313926 10.508632 46 C 10.968187 11.762832 11.031078 11.730657 11.649149 47 H 11.915174 12.691072 11.794883 12.461434 12.457013 48 H 11.072315 11.932720 11.390243 12.068148 11.995112 49 H 10.980548 11.733729 11.129820 11.905443 11.667813 11 12 13 14 15 11 H 0.000000 12 C 2.811734 0.000000 13 H 3.194640 1.092195 0.000000 14 H 2.580860 1.090951 1.767964 0.000000 15 H 3.791280 1.086566 1.772142 1.775179 0.000000 16 C 3.564241 3.964453 4.794455 4.309441 4.160651 17 C 4.428237 4.339131 4.964369 5.000136 4.406084 18 H 5.100409 4.431358 5.100032 5.153087 4.227105 19 H 5.171738 5.402392 5.999644 6.027909 5.499886 20 C 3.265566 4.707318 5.416581 4.877290 5.190142 21 H 4.326757 5.744495 6.460598 5.940150 6.151983 22 H 2.980201 4.660010 5.174378 4.915970 5.288673 23 H 2.956973 4.751631 5.515830 4.672148 5.305059 24 C 4.740855 4.957826 5.920466 5.159290 4.927583 25 H 5.495651 5.923776 6.833434 6.176370 5.919269 26 H 4.660635 5.145338 6.164406 5.114385 5.183067 27 H 5.300648 4.929448 5.912438 5.207629 4.661458 28 O 2.565569 2.836017 3.849846 2.588375 3.147986 29 H 4.208651 3.194446 4.269983 2.978443 2.875338 30 C 4.822743 3.257061 4.267061 3.366555 2.611450 31 H 5.105461 3.037541 3.912550 3.124806 2.189009 32 O 4.381869 2.896769 3.835757 3.378439 2.369361 33 H 5.117202 4.664160 4.837082 5.592963 4.775710 34 C 6.198776 4.795551 5.789442 4.869369 4.086668 35 H 6.250125 5.293491 6.335552 5.353853 4.736219 36 H 6.888210 5.210870 6.111481 5.469220 4.364358 37 C 6.974801 5.573980 6.542404 5.402566 4.870929 38 H 6.557926 5.506400 6.508190 5.138423 4.980460 39 H 7.169190 5.428765 6.292262 5.257884 4.630762 40 C 8.389672 7.068917 8.037556 6.928864 6.333848 41 H 8.919730 7.365869 8.281956 7.370978 6.524980 42 H 8.437130 7.423935 8.447797 7.286525 6.778274 43 C 9.341617 8.043534 8.975531 7.755174 7.334287 44 H 9.035154 7.997068 8.950829 7.573822 7.407555 45 H 9.486290 7.942387 8.793669 7.653942 7.175906 46 C 10.746934 9.492023 10.433373 9.245828 8.757000 47 H 11.453065 10.212677 11.129892 9.889856 9.496686 48 H 11.203307 9.752408 10.659000 9.616130 8.933645 49 H 10.820723 9.796954 10.789666 9.551824 9.121720 16 17 18 19 20 16 C 0.000000 17 C 1.535704 0.000000 18 H 2.134420 1.090290 0.000000 19 H 2.136707 1.094228 1.762326 0.000000 20 C 1.542127 2.556582 3.467214 2.705887 0.000000 21 H 2.142985 2.873250 3.751784 2.598076 1.092025 22 H 2.216175 2.761110 3.803062 2.906218 1.087088 23 H 2.182605 3.495824 4.295006 3.748673 1.090675 24 C 1.530308 2.520723 2.626304 2.791284 2.483364 25 H 2.137533 2.744554 2.927548 2.567532 2.694021 26 H 2.178244 3.479664 3.652575 3.776673 2.706291 27 H 2.169255 2.753526 2.406095 3.162762 3.446014 28 O 2.370241 3.652559 3.928315 4.476077 2.915606 29 H 3.452251 4.431838 4.224087 5.324080 4.486081 30 C 3.592348 4.209798 3.748854 5.136363 4.889690 31 H 4.480761 4.974667 4.491213 5.973374 5.736889 32 O 2.658621 2.946330 2.470064 3.929590 4.095651 33 H 3.502771 2.153141 2.455217 2.501117 4.163128 34 C 4.382803 4.952461 4.309841 5.693813 5.713201 35 H 3.990087 4.663075 4.093333 5.243074 5.237025 36 H 4.840597 5.087959 4.257200 5.796971 6.288127 37 C 5.665929 6.402760 5.821029 7.154148 6.853427 38 H 5.594691 6.560363 6.144658 7.307161 6.593147 39 H 6.234287 6.875433 6.262478 7.721128 7.458771 40 C 6.723391 7.394537 6.728690 8.011810 7.907090 41 H 7.037548 7.493847 6.702543 8.092843 8.339182 42 H 6.479779 7.208208 6.595024 7.701478 7.576739 43 C 8.044218 8.818315 8.197171 9.463504 9.136022 44 H 7.994572 8.933662 8.430196 9.579990 8.942956 45 H 8.452794 9.165876 8.515005 9.897672 9.597052 46 C 9.179397 9.892854 9.220072 10.438769 10.269653 47 H 10.101968 10.873484 10.226954 11.445477 11.145851 48 H 9.456880 10.014106 9.248452 10.548632 10.649413 49 H 9.045521 9.799223 9.168572 10.247574 10.058534 21 22 23 24 25 21 H 0.000000 22 H 1.755718 0.000000 23 H 1.766432 1.772524 0.000000 24 C 2.592811 3.456842 2.797819 0.000000 25 H 2.342049 3.643236 3.163691 1.092062 0.000000 26 H 2.867776 3.763112 2.577494 1.091160 1.767968 27 H 3.619298 4.327454 3.781557 1.085909 1.774479 28 O 3.831129 3.458720 2.568052 2.838255 3.846576 29 H 5.240483 5.136344 4.268149 3.333499 4.414265 30 C 5.589086 5.496759 4.903740 3.464022 4.492253 31 H 6.524598 6.219996 5.725490 4.535877 5.569052 32 O 4.785903 4.582559 4.383333 2.904143 3.853612 33 H 4.540864 3.807783 5.124262 4.662830 4.849222 34 C 6.193724 6.487388 5.731452 3.709798 4.568029 35 H 5.559359 6.123899 5.257863 2.995486 3.734616 36 H 6.716748 7.005763 6.464294 4.216991 4.956325 37 C 7.364846 7.653224 6.676088 4.939559 5.801791 38 H 7.133783 7.412896 6.248395 4.881956 5.780499 39 H 8.072219 8.160214 7.294398 5.717527 6.640379 40 C 8.262534 8.790543 7.754014 5.742373 6.422676 41 H 8.668049 9.187901 8.317021 6.087378 6.708870 42 H 7.803773 8.532943 7.418214 5.312588 5.861612 43 C 9.526394 10.019440 8.857856 7.085308 7.786208 44 H 9.349444 9.837628 8.540739 7.045601 7.770701 45 H 10.081832 10.410371 9.331347 7.646764 8.428371 46 C 10.545697 11.203875 10.024179 8.076896 8.640318 47 H 11.450909 12.074076 10.833326 9.027042 9.616729 48 H 10.910608 11.561760 10.506874 8.371193 8.901207 49 H 10.231431 11.044075 9.805333 7.820491 8.275032 26 27 28 29 30 26 H 0.000000 27 H 1.775656 0.000000 28 O 2.578563 3.160852 0.000000 29 H 3.107950 3.036932 1.878274 0.000000 30 C 3.549050 2.862611 2.652800 1.120772 0.000000 31 H 4.612625 3.941631 3.291249 1.766098 1.107278 32 O 3.365488 2.378177 2.564462 2.017157 1.368445 33 H 5.592269 4.754279 5.164314 5.913734 5.525297 34 C 3.736553 2.847667 3.794019 2.159932 1.541408 35 H 2.968472 2.147254 3.741540 2.481168 2.170561 36 H 4.472159 3.208395 4.615713 3.071316 2.165482 37 C 4.694601 4.197443 4.583617 2.773465 2.545469 38 H 4.412233 4.347885 4.187978 2.530156 2.765010 39 H 5.538758 4.963554 4.984700 3.109993 2.763298 40 C 5.491766 4.932373 5.912545 4.199170 3.926946 41 H 6.020469 5.153520 6.477269 4.738123 4.216827 42 H 5.005464 4.565974 5.887088 4.379936 4.218787 43 C 6.695109 6.357982 6.942358 5.222316 5.112278 44 H 6.500658 6.458458 6.688173 5.097442 5.225029 45 H 7.310630 6.886638 7.212206 5.407490 5.223106 46 C 7.708706 7.320965 8.285411 6.613244 6.448744 47 H 8.592572 8.311377 9.049020 7.380560 7.288957 48 H 8.136786 7.518574 8.736593 7.006527 6.670434 49 H 7.410947 7.124183 8.305473 6.767837 6.671285 31 32 33 34 35 31 H 0.000000 32 O 2.049662 0.000000 33 H 5.968047 4.164668 0.000000 34 C 2.173042 2.464072 6.454130 0.000000 35 H 3.076940 2.752403 6.416673 1.094610 0.000000 36 H 2.558987 2.721095 6.375895 1.096759 1.759440 37 C 2.720572 3.789068 7.903874 1.531892 2.159278 38 H 3.009058 4.059110 8.175409 2.157978 2.505875 39 H 2.477892 4.043078 8.151043 2.161708 3.064552 40 C 4.169903 5.021441 8.972862 2.562023 2.794569 41 H 4.389318 5.159643 8.926016 2.788425 3.116073 42 H 4.709904 5.173728 8.950531 2.786612 2.570534 43 C 5.166152 6.333739 10.390649 3.937036 4.225264 44 H 5.323580 6.498941 10.598861 4.219966 4.412341 45 H 5.041657 6.487691 10.578456 4.221315 4.751141 46 C 6.572515 7.579849 11.506602 5.121562 5.244284 47 H 7.327736 8.483903 12.482882 6.050106 6.220900 48 H 6.751332 7.715933 11.516454 5.282742 5.468447 49 H 6.965513 7.724589 11.534194 5.280723 5.173392 36 37 38 39 40 36 H 0.000000 37 C 2.164135 0.000000 38 H 3.066197 1.097809 0.000000 39 H 2.517248 1.097589 1.755453 0.000000 40 C 2.797859 1.533045 2.159226 2.158037 0.000000 41 H 2.575151 2.160388 3.064271 2.511331 1.097845 42 H 3.115338 2.159614 2.510272 3.062801 1.097828 43 C 4.230339 2.566932 2.792626 2.790208 1.533210 44 H 4.754950 2.791228 2.567529 3.107658 2.158099 45 H 4.420672 2.791394 3.110085 2.565161 2.158628 46 C 5.247908 3.935201 4.220752 4.218362 2.559557 47 H 6.225861 4.744382 4.900088 4.898029 3.510758 48 H 5.178748 4.257654 4.781022 4.442264 2.827784 49 H 5.467826 4.257026 4.444420 4.778294 2.826456 41 42 43 44 45 41 H 0.000000 42 H 1.755177 0.000000 43 C 2.158492 2.158145 0.000000 44 H 3.061729 2.508189 1.096896 0.000000 45 H 2.510228 3.061863 1.096927 1.753937 0.000000 46 C 2.781261 2.781961 1.531656 2.160202 2.160058 47 H 3.786470 3.786052 2.183477 2.502022 2.502754 48 H 2.603604 3.144760 2.180140 3.077833 2.524081 49 H 3.141160 2.602873 2.180173 2.525182 3.077791 46 47 48 49 46 C 0.000000 47 H 1.093837 0.000000 48 H 1.094852 1.767245 0.000000 49 H 1.094853 1.767139 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8271810 0.1666139 0.1573581 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.7898885391 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02036 SCF Done: E(RB3LYP) = -795.602603751 A.U. after 12 cycles Convg = 0.5411D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000103078 0.000915687 -0.002490421 2 6 -0.000345993 -0.000861637 0.001777586 3 6 -0.001076918 0.000160465 0.000472264 4 1 0.000814648 -0.000018264 0.000501015 5 1 -0.000054773 -0.000117130 -0.000145846 6 6 0.000186807 -0.000021650 -0.000186336 7 1 -0.000036951 -0.000087271 -0.000048464 8 6 0.000285225 0.000486662 0.000001259 9 1 0.000055368 -0.000003449 0.000095085 10 1 -0.000193997 -0.000014256 -0.000130079 11 1 -0.000208297 0.000079276 0.000033258 12 6 -0.000305102 0.000608894 -0.000716539 13 1 -0.000044199 -0.000211248 -0.000000723 14 1 0.000027408 -0.000089586 0.000038919 15 1 0.000837643 -0.000107116 0.000321866 16 6 -0.000067774 0.000477580 0.000581893 17 6 -0.000696612 -0.000638727 0.000126934 18 1 0.000692297 0.000666085 0.001178634 19 1 -0.000152230 0.000039925 -0.000140601 20 6 0.000132882 -0.000323413 0.000272523 21 1 0.000039196 0.000057040 0.000039599 22 1 0.000061912 -0.000121199 -0.000000797 23 1 -0.000081377 -0.000079270 -0.000008099 24 6 -0.000181868 -0.000847465 -0.000204083 25 1 -0.000031257 0.000287286 0.000014585 26 1 0.000082490 -0.000013877 -0.000035240 27 1 0.000443823 0.000590803 -0.000058518 28 8 0.000460452 -0.000187628 -0.002356969 29 1 0.000637358 -0.000498131 0.002118843 30 6 -0.005896755 -0.002103482 -0.000738902 31 1 0.000440729 0.000304515 0.000119901 32 8 0.002800031 0.001471370 -0.000836466 33 1 -0.000028480 0.000083095 -0.000071255 34 6 0.002071823 0.000205489 -0.000099020 35 1 0.000111546 -0.000057256 0.000083323 36 1 -0.000029775 -0.000107231 0.000015395 37 6 -0.000421129 0.000201965 0.000376861 38 1 -0.000145439 -0.000015801 0.000068803 39 1 0.000035438 -0.000041049 0.000039025 40 6 -0.000240716 -0.000025763 -0.000008306 41 1 0.000046162 -0.000060944 0.000002779 42 1 0.000021702 0.000016596 0.000011175 43 6 0.000062634 -0.000032468 -0.000011247 44 1 -0.000005767 0.000001012 0.000002543 45 1 0.000024392 0.000010456 -0.000002115 46 6 -0.000041311 0.000027740 -0.000005020 47 1 0.000011182 -0.000010629 0.000000418 48 1 -0.000008281 0.000007342 0.000001312 49 1 0.000014928 -0.000003345 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896755 RMS 0.000773108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001649354 RMS 0.000215294 Search for a local minimum. Step number 11 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.26D-04 DEPred=-3.10D-04 R= 2.02D+00 SS= 1.41D+00 RLast= 3.88D-01 DXNew= 3.8262D+00 1.1651D+00 Trust test= 2.02D+00 RLast= 3.88D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00137 0.00199 0.00231 0.00247 0.00286 Eigenvalues --- 0.00329 0.00347 0.00441 0.00591 0.00675 Eigenvalues --- 0.00853 0.00900 0.01162 0.01365 0.01716 Eigenvalues --- 0.02001 0.02066 0.02174 0.02387 0.02598 Eigenvalues --- 0.02798 0.02857 0.03011 0.03095 0.03255 Eigenvalues --- 0.03397 0.03431 0.03441 0.03443 0.03514 Eigenvalues --- 0.03902 0.04082 0.04271 0.04382 0.04569 Eigenvalues --- 0.04768 0.04791 0.04793 0.04818 0.04885 Eigenvalues --- 0.05007 0.05136 0.05148 0.05276 0.05447 Eigenvalues --- 0.05448 0.05490 0.05594 0.05778 0.05789 Eigenvalues --- 0.05863 0.05970 0.06051 0.06135 0.06356 Eigenvalues --- 0.06754 0.07168 0.07280 0.07610 0.08044 Eigenvalues --- 0.08283 0.08437 0.08475 0.08529 0.08614 Eigenvalues --- 0.09016 0.09088 0.09875 0.10433 0.10678 Eigenvalues --- 0.11103 0.11226 0.11309 0.11492 0.12283 Eigenvalues --- 0.12307 0.12351 0.13151 0.14517 0.14935 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16015 0.16079 0.16118 0.16798 Eigenvalues --- 0.20182 0.21610 0.21905 0.21918 0.21954 Eigenvalues --- 0.22169 0.22929 0.24146 0.24501 0.25361 Eigenvalues --- 0.26216 0.26748 0.27409 0.27796 0.27972 Eigenvalues --- 0.28080 0.28434 0.28858 0.29141 0.29259 Eigenvalues --- 0.29298 0.29950 0.30620 0.31910 0.32285 Eigenvalues --- 0.33366 0.33921 0.33925 0.34029 0.34030 Eigenvalues --- 0.34056 0.34079 0.34142 0.34260 0.34260 Eigenvalues --- 0.34294 0.34308 0.34369 0.34379 0.34538 Eigenvalues --- 0.34610 0.34624 0.34738 0.34780 0.34902 Eigenvalues --- 0.34926 0.34949 0.35372 0.35458 0.36374 Eigenvalues --- 0.793151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.67988187D-05. DIIS coeffs: 2.49264 -1.44703 -0.89819 1.07770 -0.22512 Iteration 1 RMS(Cart)= 0.06490809 RMS(Int)= 0.00175944 Iteration 2 RMS(Cart)= 0.00312572 RMS(Int)= 0.00096920 Iteration 3 RMS(Cart)= 0.00001293 RMS(Int)= 0.00096919 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00096919 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96110 -0.00031 0.00941 0.00211 0.01131 2.97241 R2 2.95978 -0.00031 0.01187 0.00125 0.01303 2.97281 R3 2.34982 0.00019 -0.00010 0.00140 0.00406 2.35388 R4 4.47493 0.00016 0.05935 0.01697 0.07577 4.55070 R5 4.98135 0.00044 -0.00906 -0.01177 -0.01991 4.96144 R6 3.60779 -0.00017 -0.07728 -0.03532 -0.11393 3.49386 R7 2.90272 0.00000 0.00313 -0.00194 0.00128 2.90400 R8 2.91310 -0.00010 -0.00372 0.00237 -0.00135 2.91175 R9 2.89576 -0.00043 -0.00249 -0.00153 -0.00617 2.88959 R10 2.06216 -0.00020 0.00182 -0.00162 0.00091 2.06307 R11 2.06794 0.00006 0.00021 0.00043 0.00064 2.06858 R12 2.89050 0.00000 0.00152 -0.00015 0.00027 2.89077 R13 4.68387 -0.00001 -0.02777 -0.01939 -0.04626 4.63760 R14 2.06830 0.00003 0.00030 -0.00033 -0.00003 2.06827 R15 2.89021 -0.00002 0.00191 -0.00054 0.00026 2.89047 R16 2.06738 -0.00004 0.00013 -0.00029 -0.00015 2.06722 R17 2.06395 0.00003 0.00047 -0.00018 0.00029 2.06425 R18 2.05515 -0.00007 -0.00024 -0.00104 -0.00128 2.05387 R19 2.06090 0.00015 -0.00010 0.00033 0.00023 2.06112 R20 2.06395 0.00011 0.00138 -0.00036 0.00102 2.06497 R21 2.06160 -0.00001 0.00102 -0.00052 0.00049 2.06209 R22 2.05331 -0.00008 0.00200 -0.00183 -0.00035 2.05296 R23 4.93492 0.00018 -0.00149 0.00159 0.00099 4.93592 R24 4.47744 0.00031 0.03810 0.00001 0.03637 4.51382 R25 2.90206 -0.00004 0.00354 -0.00235 0.00175 2.90381 R26 2.91420 -0.00035 -0.00389 0.00091 -0.00299 2.91121 R27 2.89186 -0.00045 0.00172 -0.00337 -0.00170 2.89017 R28 2.06035 0.00035 0.00208 -0.00062 0.00220 2.06255 R29 2.06779 0.00002 0.00028 0.00018 0.00046 2.06826 R30 4.66775 0.00017 -0.02143 -0.01847 -0.03918 4.62857 R31 2.06363 0.00005 0.00044 -0.00007 0.00037 2.06400 R32 2.05430 0.00010 -0.00016 -0.00028 -0.00044 2.05386 R33 2.06108 0.00010 -0.00053 0.00041 -0.00012 2.06096 R34 2.06370 0.00026 0.00110 0.00034 0.00144 2.06514 R35 2.06199 -0.00005 0.00064 -0.00065 -0.00002 2.06198 R36 2.05207 -0.00015 0.00044 -0.00110 -0.00118 2.05089 R37 4.49410 0.00019 0.04535 0.00532 0.05046 4.54456 R38 3.54942 0.00095 0.11827 0.04377 0.16215 3.71158 R39 5.01307 0.00058 0.05074 0.01943 0.07150 5.08457 R40 4.84613 0.00071 -0.02435 -0.00432 -0.03010 4.81604 R41 2.11795 -0.00113 -0.01775 -0.00380 -0.02052 2.09743 R42 2.09245 -0.00023 -0.00465 0.00065 -0.00400 2.08845 R43 2.58599 0.00165 0.01772 0.01013 0.02837 2.61435 R44 2.91284 -0.00059 -0.00246 -0.00156 -0.00402 2.90882 R45 2.06851 -0.00010 -0.00018 -0.00026 -0.00044 2.06807 R46 2.07257 -0.00002 0.00183 -0.00161 0.00022 2.07279 R47 2.89486 0.00059 -0.00109 0.00296 0.00186 2.89672 R48 2.07456 0.00000 0.00003 -0.00031 -0.00028 2.07428 R49 2.07414 0.00006 0.00056 0.00001 0.00056 2.07470 R50 2.89703 0.00004 -0.00049 0.00119 0.00070 2.89773 R51 2.07463 0.00001 0.00001 -0.00002 -0.00001 2.07461 R52 2.07460 0.00001 0.00025 -0.00013 0.00012 2.07471 R53 2.89735 -0.00006 -0.00108 0.00077 -0.00031 2.89704 R54 2.07283 0.00000 0.00008 -0.00012 -0.00004 2.07279 R55 2.07289 -0.00001 -0.00012 0.00009 -0.00003 2.07287 R56 2.89441 0.00003 -0.00066 0.00087 0.00022 2.89462 R57 2.06705 -0.00001 -0.00007 0.00007 0.00001 2.06706 R58 2.06897 0.00000 0.00001 -0.00001 0.00000 2.06897 R59 2.06897 0.00000 -0.00013 0.00007 -0.00007 2.06891 A1 2.07372 0.00007 -0.00766 -0.00110 -0.00917 2.06455 A2 1.99821 -0.00025 -0.00019 -0.00227 -0.00281 1.99541 A3 2.04281 -0.00034 -0.00005 -0.00112 -0.00100 2.04181 A4 1.91106 -0.00026 -0.00882 -0.00189 -0.01060 1.90045 A5 1.73045 -0.00030 -0.00834 -0.00354 -0.01197 1.71848 A6 1.99935 0.00022 -0.00085 -0.00188 -0.00206 1.99729 A7 2.11765 0.00015 0.00131 0.00052 0.00137 2.11902 A8 2.00894 0.00014 0.00317 -0.00122 0.00136 2.01030 A9 1.73375 -0.00016 -0.00449 -0.00381 -0.00860 1.72516 A10 0.96029 0.00007 -0.00302 0.00295 -0.00044 0.95985 A11 1.90727 0.00015 0.00313 -0.00012 0.00290 1.91017 A12 1.89376 -0.00047 -0.00869 0.00345 -0.00510 1.88866 A13 1.88994 0.00027 0.00083 0.00063 0.00153 1.89146 A14 1.95749 0.00007 0.00100 -0.00130 0.00006 1.95755 A15 1.93182 -0.00005 0.00405 0.00091 0.00449 1.93631 A16 1.88196 0.00003 -0.00062 -0.00347 -0.00411 1.87785 A17 1.87867 0.00038 0.00778 0.00288 0.00998 1.88865 A18 1.87494 -0.00012 -0.00455 -0.00134 -0.00599 1.86895 A19 1.99357 -0.00025 -0.00297 0.00081 -0.00142 1.99214 A20 1.87743 -0.00012 -0.00207 0.00018 -0.00154 1.87589 A21 1.90626 0.00007 0.00361 -0.00086 0.00275 1.90901 A22 1.92892 0.00005 -0.00165 -0.00158 -0.00365 1.92527 A23 1.82480 -0.00054 -0.02688 -0.01005 -0.03699 1.78781 A24 1.93583 -0.00012 -0.00407 0.00074 -0.00317 1.93266 A25 1.93246 0.00012 0.00329 -0.00012 0.00269 1.93515 A26 1.90404 0.00006 0.00154 0.00025 0.00193 1.90597 A27 1.93443 -0.00003 -0.00176 0.00057 -0.00095 1.93348 A28 1.84912 0.00002 0.00032 -0.00053 -0.00027 1.84885 A29 1.90573 -0.00006 0.00062 -0.00097 -0.00029 1.90544 A30 1.87996 -0.00009 -0.00188 0.00194 0.00006 1.88002 A31 1.98102 0.00023 0.00353 0.00117 0.00470 1.98572 A32 1.93870 -0.00027 -0.00298 -0.00067 -0.00365 1.93505 A33 1.87307 0.00002 0.00085 -0.00094 -0.00010 1.87298 A34 1.88404 0.00016 0.00209 -0.00128 0.00082 1.88486 A35 1.90340 -0.00005 -0.00150 -0.00033 -0.00182 1.90158 A36 1.88252 0.00008 0.00009 0.00069 0.00075 1.88327 A37 1.93976 0.00006 0.00034 0.00083 0.00106 1.94082 A38 1.94633 0.00003 0.01197 -0.00329 0.00901 1.95534 A39 1.88770 -0.00008 -0.00395 0.00049 -0.00338 1.88432 A40 1.89984 -0.00011 -0.00573 0.00019 -0.00553 1.89432 A41 1.90625 0.00001 -0.00332 0.00117 -0.00244 1.90381 A42 2.04832 -0.00026 -0.00281 -0.00406 -0.00598 2.04235 A43 1.88611 -0.00032 -0.03545 -0.00846 -0.04340 1.84272 A44 1.90462 0.00018 0.00270 0.00079 0.00333 1.90795 A45 1.89211 -0.00040 -0.00697 0.00366 -0.00317 1.88894 A46 1.89226 0.00017 -0.00492 0.00097 -0.00411 1.88815 A47 1.96052 0.00003 0.00021 -0.00187 -0.00139 1.95914 A48 1.93035 -0.00015 0.00628 0.00042 0.00681 1.93716 A49 1.88241 0.00016 0.00222 -0.00384 -0.00187 1.88054 A50 1.99429 -0.00027 -0.00291 -0.00053 -0.00286 1.99143 A51 1.90623 0.00000 0.00056 0.00036 0.00112 1.90736 A52 1.92925 0.00013 -0.00044 -0.00141 -0.00228 1.92697 A53 1.87675 0.00044 0.00764 0.00441 0.01135 1.88810 A54 1.87597 -0.00017 -0.00278 -0.00285 -0.00561 1.87036 A55 1.87721 -0.00012 -0.00188 0.00018 -0.00146 1.87575 A56 1.83199 -0.00068 -0.02543 -0.01188 -0.03738 1.79461 A57 1.87900 -0.00002 -0.00086 0.00101 0.00014 1.87915 A58 1.98569 -0.00007 0.00039 0.00026 0.00065 1.98634 A59 1.93430 -0.00006 -0.00110 0.00076 -0.00034 1.93396 A60 1.87372 0.00006 -0.00011 -0.00105 -0.00116 1.87256 A61 1.88588 0.00007 0.00208 -0.00137 0.00070 1.88658 A62 1.90173 0.00003 -0.00025 0.00025 0.00000 1.90173 A63 1.88551 0.00012 0.00078 0.00013 0.00120 1.88671 A64 1.94228 -0.00008 -0.00040 -0.00131 -0.00197 1.94031 A65 1.93524 0.00000 0.00988 -0.00220 0.00766 1.94291 A66 1.88762 -0.00002 -0.00176 0.00062 -0.00113 1.88648 A67 1.90455 -0.00013 -0.00826 0.00129 -0.00717 1.89739 A68 1.90759 0.00011 -0.00075 0.00158 0.00100 1.90859 A69 1.88558 -0.00019 -0.03730 -0.01156 -0.04860 1.83698 A70 0.89373 -0.00009 0.00222 0.00238 0.00367 0.89740 A71 1.10827 0.00000 0.00888 0.00181 0.00984 1.11811 A72 2.05729 -0.00009 0.00567 -0.00580 -0.00050 2.05678 A73 2.31935 0.00013 0.00521 -0.00161 -0.00316 2.31620 A74 1.28191 -0.00003 0.00127 0.00148 0.00187 1.28377 A75 1.60356 -0.00003 0.01923 0.00724 0.02629 1.62985 A76 0.97320 -0.00010 -0.01208 -0.00925 -0.01936 0.95384 A77 2.77140 -0.00032 -0.03818 -0.01310 -0.05083 2.72057 A78 2.02337 -0.00009 0.01754 -0.00109 0.01514 2.03850 A79 2.22572 0.00033 0.03316 0.00925 0.03930 2.26502 A80 1.83031 0.00009 0.02133 -0.00067 0.02042 1.85073 A81 1.88231 -0.00017 0.00420 0.00409 0.00761 1.88992 A82 1.87449 0.00039 0.01870 0.00850 0.02903 1.90352 A83 1.94311 -0.00008 -0.00123 -0.00693 -0.00706 1.93605 A84 1.90513 -0.00006 -0.01342 0.00592 -0.00785 1.89728 A85 2.01766 -0.00013 -0.02331 -0.00953 -0.03608 1.98159 A86 1.38073 0.00032 0.02982 0.01216 0.04296 1.42369 A87 1.38921 0.00006 0.01486 0.00694 0.02160 1.41081 A88 1.37909 0.00037 0.02778 0.01312 0.04192 1.42101 A89 1.38599 -0.00003 0.01342 0.00685 0.02009 1.40608 A90 1.05066 0.00006 0.01156 0.00062 0.01120 1.06187 A91 1.09599 0.00019 0.01474 0.00641 0.02036 1.11635 A92 2.11231 0.00010 0.02417 0.00734 0.03034 2.14265 A93 1.79095 0.00014 0.02679 0.00993 0.03755 1.82849 A94 2.49308 -0.00029 -0.02022 -0.00478 -0.02823 2.46485 A95 2.12434 0.00027 0.02832 0.00868 0.03540 2.15974 A96 2.76016 0.00003 0.02141 0.01334 0.03447 2.79463 A97 1.38202 -0.00009 0.00787 0.00600 0.01395 1.39597 A98 1.03799 -0.00007 0.00666 -0.00027 0.00603 1.04402 A99 1.78993 0.00031 0.02467 0.01078 0.03672 1.82665 A100 2.68913 0.00008 -0.00623 -0.00542 -0.01733 2.67180 A101 1.38600 0.00011 0.00854 0.00621 0.01522 1.40122 A102 1.67333 0.00018 0.00238 0.00017 0.00229 1.67562 A103 1.91453 -0.00026 -0.00005 0.00042 0.00036 1.91490 A104 1.90545 -0.00032 -0.00350 -0.00095 -0.00445 1.90099 A105 1.95196 0.00096 0.00005 0.00626 0.00630 1.95826 A106 1.86427 0.00019 -0.00114 0.00001 -0.00113 1.86314 A107 1.91055 -0.00023 0.00674 -0.00338 0.00336 1.91391 A108 1.91500 -0.00038 -0.00220 -0.00264 -0.00485 1.91016 A109 1.90554 0.00009 0.00524 -0.00253 0.00271 1.90825 A110 1.91084 -0.00009 -0.00225 0.00081 -0.00144 1.90941 A111 1.97959 0.00014 -0.00044 0.00179 0.00135 1.98095 A112 1.85328 0.00002 0.00009 -0.00034 -0.00026 1.85302 A113 1.90586 -0.00013 -0.00079 -0.00054 -0.00134 1.90453 A114 1.90447 -0.00004 -0.00182 0.00067 -0.00114 1.90333 A115 1.90741 -0.00005 -0.00196 0.00118 -0.00078 1.90663 A116 1.90637 0.00001 0.00196 -0.00185 0.00011 1.90648 A117 1.98412 0.00000 -0.00183 0.00164 -0.00020 1.98393 A118 1.85253 0.00001 0.00044 -0.00029 0.00015 1.85267 A119 1.90463 0.00002 0.00082 -0.00060 0.00022 1.90485 A120 1.90418 0.00002 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-1.72552 -0.00003 -0.09738 -0.02764 -0.12364 -1.84917 D169 1.59966 0.00018 0.09604 0.04126 0.13537 1.73503 D170 1.30311 -0.00003 -0.00424 0.00737 0.00312 1.30623 D171 0.27339 -0.00006 -0.07009 -0.02978 -0.09852 0.17487 D172 -2.68461 0.00015 0.12333 0.03912 0.16050 -2.52411 D173 -2.98116 -0.00007 0.02305 0.00524 0.02825 -2.95291 D174 2.46018 -0.00032 -0.10946 -0.03540 -0.14277 2.31741 D175 -0.49782 -0.00011 0.08396 0.03350 0.11624 -0.38158 D176 -0.79437 -0.00032 -0.01632 -0.00038 -0.01601 -0.81038 D177 0.17382 0.00019 0.02151 0.04606 0.06730 0.24111 D178 -1.86349 0.00029 0.02492 0.04636 0.07101 -1.79248 D179 2.29707 0.00036 0.03010 0.04624 0.07607 2.37314 D180 2.53443 -0.00044 -0.07152 -0.00401 -0.07291 2.46152 D181 0.49713 -0.00033 -0.06810 -0.00372 -0.06920 0.42793 D182 -1.62550 -0.00027 -0.06293 -0.00383 -0.06414 -1.68965 D183 -0.44026 0.00003 0.00619 0.04147 0.05199 -0.38827 D184 -2.47756 0.00014 0.00961 0.04177 0.05570 -2.42186 D185 1.68299 0.00020 0.01478 0.04165 0.06076 1.74375 D186 -1.05264 0.00001 -0.03816 0.02086 -0.01851 -1.07115 D187 -3.08994 0.00012 -0.03474 0.02115 -0.01480 -3.10474 D188 1.07061 0.00018 -0.02956 0.02104 -0.00974 1.06087 D189 -3.02791 -0.00026 -0.06630 0.01439 -0.05369 -3.08161 D190 1.21797 -0.00015 -0.06288 0.01468 -0.04998 1.16799 D191 -0.90466 -0.00009 -0.05770 0.01457 -0.04492 -0.94959 D192 1.04910 0.00000 -0.03383 0.02624 -0.01127 1.03783 D193 -0.98821 0.00011 -0.03041 0.02654 -0.00755 -0.99576 D194 -3.11084 0.00017 -0.02523 0.02642 -0.00249 -3.11333 D195 -1.01801 -0.00009 -0.03319 0.02056 -0.01264 -1.03064 D196 1.00406 -0.00006 -0.03141 0.01918 -0.01222 0.99183 D197 3.13566 -0.00008 -0.03570 0.02188 -0.01382 3.12184 D198 1.10754 0.00006 -0.02850 0.02291 -0.00560 1.10194 D199 3.12960 0.00008 -0.02672 0.02153 -0.00518 3.12442 D200 -1.02198 0.00006 -0.03101 0.02423 -0.00678 -1.02876 D201 -3.13512 -0.00006 -0.02725 0.01942 -0.00783 3.14024 D202 -1.11306 -0.00004 -0.02546 0.01805 -0.00741 -1.12047 D203 1.01854 -0.00006 -0.02975 0.02074 -0.00901 1.00953 D204 -1.01085 0.00005 0.00896 -0.00391 0.00505 -1.00581 D205 1.00886 0.00004 0.00948 -0.00464 0.00485 1.01371 D206 3.13992 0.00006 0.01061 -0.00513 0.00548 -3.13778 D207 -3.14019 -0.00007 0.00310 -0.00148 0.00161 -3.13858 D208 -1.12048 -0.00008 0.00362 -0.00221 0.00141 -1.11907 D209 1.01058 -0.00005 0.00475 -0.00270 0.00205 1.01263 D210 1.12429 0.00000 0.00444 -0.00115 0.00329 1.12757 D211 -3.13918 -0.00001 0.00497 -0.00188 0.00309 -3.13610 D212 -1.00812 0.00002 0.00609 -0.00237 0.00372 -1.00440 D213 -1.00977 -0.00002 0.00339 0.00602 0.00941 -1.00036 D214 1.00872 -0.00002 0.00437 0.00508 0.00945 1.01818 D215 3.14117 -0.00001 0.00320 0.00632 0.00952 -3.13249 D216 3.13947 0.00003 0.00657 0.00382 0.01039 -3.13333 D217 -1.12522 0.00003 0.00755 0.00288 0.01043 -1.11478 D218 1.00723 0.00004 0.00638 0.00412 0.01050 1.01773 D219 1.12250 0.00000 0.00519 0.00461 0.00980 1.13230 D220 3.14100 0.00000 0.00618 0.00367 0.00985 -3.13234 D221 -1.00974 0.00001 0.00500 0.00491 0.00991 -0.99982 D222 3.13995 0.00001 0.00251 0.00204 0.00455 -3.13869 D223 -1.04680 0.00001 0.00263 0.00221 0.00484 -1.04196 D224 1.04369 0.00000 0.00254 0.00197 0.00452 1.04821 D225 1.01034 0.00000 0.00131 0.00278 0.00409 1.01443 D226 3.10678 0.00000 0.00143 0.00295 0.00438 3.11116 D227 -1.08592 0.00000 0.00134 0.00272 0.00406 -1.08186 D228 -1.01291 -0.00001 0.00069 0.00345 0.00413 -1.00878 D229 1.08353 -0.00001 0.00081 0.00362 0.00443 1.08796 D230 -3.10917 -0.00001 0.00072 0.00338 0.00410 -3.10506 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.274667 0.001800 NO RMS Displacement 0.065748 0.001200 NO Predicted change in Energy=-4.832316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.448614 -0.035492 -0.326138 2 6 0 2.589205 -1.118574 -0.336261 3 6 0 3.761821 -0.634743 0.531161 4 1 0 3.459973 -0.697117 1.578476 5 1 0 4.584307 -1.341790 0.383344 6 6 0 4.223989 0.789944 0.220117 7 1 0 4.652311 0.847497 -0.785427 8 6 0 3.009563 -1.361594 -1.798589 9 1 0 3.603876 -2.277719 -1.825773 10 1 0 3.621531 -0.566522 -2.216464 11 1 0 2.135840 -1.507763 -2.434880 12 6 0 2.014470 -2.428828 0.203257 13 1 0 2.808917 -3.178761 0.180365 14 1 0 1.195099 -2.787369 -0.421902 15 1 0 1.663119 -2.329028 1.226395 16 6 0 1.852427 1.474223 -0.506355 17 6 0 3.071430 1.783260 0.376687 18 1 0 2.743816 1.794062 1.417754 19 1 0 3.403420 2.795624 0.126140 20 6 0 2.136316 1.722107 -2.000090 21 1 0 2.167473 2.802590 -2.156725 22 1 0 3.087165 1.319065 -2.338764 23 1 0 1.337252 1.312990 -2.619407 24 6 0 0.655105 2.339144 -0.109584 25 1 0 0.918827 3.385058 -0.285016 26 1 0 -0.219801 2.103789 -0.717663 27 1 0 0.408130 2.213629 0.939746 28 8 0 0.417827 -0.370031 -0.940252 29 1 0 -0.644860 -0.662572 0.685397 30 6 0 -0.171970 -0.526569 1.680274 31 1 0 -0.134390 -1.530720 2.140331 32 8 0 1.102142 -0.022232 1.489930 33 1 0 5.030573 1.064442 0.906231 34 6 0 -1.068783 0.378771 2.543678 35 1 0 -1.167124 1.360541 2.070267 36 1 0 -0.581248 0.542413 3.512526 37 6 0 -2.458836 -0.227221 2.767826 38 1 0 -2.945591 -0.388926 1.797371 39 1 0 -2.354573 -1.219171 3.226649 40 6 0 -3.368503 0.638310 3.648009 41 1 0 -2.882108 0.803877 4.618193 42 1 0 -3.479373 1.629410 3.188889 43 6 0 -4.758044 0.033332 3.879104 44 1 0 -5.241304 -0.140257 2.909847 45 1 0 -4.648090 -0.952903 4.346513 46 6 0 -5.663173 0.911218 4.748803 47 1 0 -6.644350 0.450943 4.896882 48 1 0 -5.220920 1.077236 5.736501 49 1 0 -5.821647 1.891694 4.288175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.572933 0.000000 3 C 2.538699 1.536731 0.000000 4 H 2.847959 2.145246 1.091729 0.000000 5 H 3.470209 2.132624 1.094645 1.762972 0.000000 6 C 2.946599 2.573813 1.529731 2.154115 2.168123 7 H 3.354742 2.885064 2.173341 3.065215 2.482665 8 C 2.522543 1.540832 2.553809 3.471162 2.690918 9 H 3.452774 2.142854 2.877405 3.756052 2.591796 10 H 2.928634 2.214864 2.752050 3.800622 2.878711 11 H 2.662078 2.182020 3.493334 4.303197 3.736967 12 C 2.515653 1.529106 2.525767 2.641880 2.796095 13 H 3.462241 2.135310 2.739181 2.921839 2.562747 14 H 2.765189 2.176177 3.482843 3.674278 3.771584 15 H 2.777891 2.182826 2.785409 2.452708 3.196672 16 C 1.573144 2.700809 3.028194 3.412542 4.023016 17 C 2.536800 3.026793 2.519373 2.783440 3.471999 18 H 2.840066 3.403516 2.778754 2.597054 3.780341 19 H 3.470021 4.024638 3.472738 3.783084 4.310318 20 C 2.522738 3.323087 3.821550 4.517838 4.589214 21 H 3.452899 4.343670 4.645635 5.279227 5.428528 22 H 2.927514 3.193754 3.536805 4.421397 4.090409 23 H 2.662684 3.562674 4.426994 5.115535 5.158268 24 C 2.513056 3.968368 4.348131 4.464943 5.406559 25 H 3.461579 4.803695 4.990747 5.156955 6.018765 26 H 2.741062 4.291806 4.991235 5.163145 6.013624 27 H 2.782735 4.181968 4.418983 4.265463 5.512807 28 O 1.245622 2.374869 3.662980 3.963033 4.478367 29 H 2.408125 3.422119 4.409467 4.201005 5.281738 30 C 2.625479 3.470010 4.099619 3.637370 4.996877 31 H 3.290149 3.704233 4.309602 3.732295 5.038730 32 O 1.848870 2.597748 2.892801 2.454114 3.884744 33 H 3.944492 3.502802 2.153517 2.453933 2.502502 34 C 3.839888 4.890498 5.330307 4.753818 6.291645 35 H 3.812315 5.103664 5.535747 5.087813 6.574743 36 H 4.380599 5.255835 5.397822 4.648489 6.326528 37 C 4.987738 5.992711 6.623090 6.055383 7.518901 38 H 4.893183 5.976516 6.830307 6.416709 7.720543 39 H 5.337379 6.094701 6.709507 6.066132 7.499831 40 C 6.281120 7.379386 7.885235 7.259092 8.821906 41 H 6.626167 7.627430 7.931913 7.191304 8.847891 42 H 6.277927 7.536958 8.038955 7.494043 9.040025 43 C 7.497426 8.548582 9.178406 8.565176 10.069300 44 H 7.432198 8.532948 9.325177 8.820140 10.216141 45 H 7.735962 8.621732 9.240386 8.571356 10.054605 46 C 8.787991 9.903517 10.440738 9.791297 11.364159 47 H 9.644305 10.728826 11.336959 10.697065 12.233914 48 H 9.081653 10.134005 10.522170 9.787513 11.430243 49 H 8.823979 10.059301 10.599098 10.009639 11.575275 6 7 8 9 10 6 C 0.000000 7 H 1.094483 0.000000 8 C 3.190473 2.933463 0.000000 9 H 3.739086 3.456662 1.092352 0.000000 10 H 2.853049 2.260493 1.086859 1.755319 0.000000 11 H 4.085197 3.821070 1.090699 1.766062 1.772263 12 C 3.904196 4.320881 2.477213 2.581862 3.450490 13 H 4.213624 4.532286 2.694181 2.338467 3.637159 14 H 4.731124 5.029585 2.687077 2.834220 3.747024 15 H 4.159163 4.803438 3.449546 3.617306 4.335330 16 C 2.572996 2.882710 3.324258 4.345746 3.196693 17 C 1.529569 2.173786 3.824364 4.650364 3.542389 18 H 2.152556 3.064693 4.513718 5.276322 4.421570 19 H 2.169082 2.487143 4.598061 5.439574 4.103584 20 C 3.186947 2.927556 3.211289 4.264121 2.736879 21 H 3.732209 3.446341 4.263543 5.289832 3.669982 22 H 2.849598 2.254976 2.735643 3.669742 1.963655 23 H 4.082858 3.817039 3.259412 4.319796 2.985442 24 C 3.904569 4.319657 4.700178 5.740731 4.656343 25 H 4.232478 4.541864 5.403035 6.453717 5.162373 26 H 4.727884 5.031932 4.858608 5.919969 4.912515 27 H 4.135883 4.780755 5.200784 6.167099 5.293095 28 O 4.144740 4.408764 2.904657 3.817634 3.454135 29 H 5.102154 5.701198 4.473659 5.192922 5.160632 30 C 4.815571 5.589404 4.787683 5.442051 5.438458 31 H 5.297940 6.093315 5.042632 5.501148 5.832520 32 O 3.466696 4.305505 4.030695 4.726498 4.514524 33 H 1.093928 1.746956 4.157665 4.546356 3.794295 34 C 5.794949 6.635779 6.206212 6.926961 6.749191 35 H 5.728240 6.502617 6.310529 7.153916 6.709758 36 H 5.830225 6.779057 6.687833 7.346145 7.191274 37 C 7.223960 8.021786 7.214038 7.877955 7.869507 38 H 7.435075 8.119588 7.024306 7.719471 7.698670 39 H 7.506880 8.334525 7.351684 7.883566 8.109701 40 C 8.331829 9.166929 8.622342 9.331645 9.203491 41 H 8.357025 9.271919 8.976422 9.648260 9.533512 42 H 8.298198 9.084650 8.713630 9.517611 9.190365 43 C 9.728184 10.534491 9.722023 10.383077 10.379454 44 H 9.883911 10.607278 9.577988 10.258268 10.247469 45 H 9.938734 10.773844 9.826951 10.389764 10.564497 46 C 10.875645 11.706450 11.101818 11.801380 11.700615 47 H 11.836716 12.651500 11.887500 12.556506 12.530892 48 H 10.941633 11.835076 11.422186 12.096311 12.005855 49 H 10.893931 11.684844 11.208160 11.983524 11.727181 11 12 13 14 15 11 H 0.000000 12 C 2.796937 0.000000 13 H 3.175653 1.092735 0.000000 14 H 2.564072 1.091212 1.766443 0.000000 15 H 3.781915 1.086379 1.768920 1.773698 0.000000 16 C 3.562551 3.970341 4.799658 4.312816 4.183656 17 C 4.428439 4.346139 4.972837 5.004899 4.429025 18 H 5.110232 4.454183 5.124875 5.174203 4.266661 19 H 5.165727 5.406480 6.004137 6.028835 5.522796 20 C 3.259004 4.701047 5.406042 4.869491 5.200560 21 H 4.319434 5.741137 6.453681 5.933191 6.167120 22 H 2.984160 4.653949 5.162738 4.910913 5.295927 23 H 2.937421 4.735742 5.493664 4.654265 5.306663 24 C 4.732682 4.967826 5.930452 5.164328 4.959109 25 H 5.481126 5.936338 6.846367 6.180123 5.957274 26 H 4.641249 5.136601 6.155073 5.100279 5.193709 27 H 5.312424 4.967409 5.951329 5.242461 4.721536 28 O 2.545568 2.845263 3.855134 2.591595 3.175340 29 H 4.264126 3.228646 4.302887 3.020981 2.897675 30 C 4.819049 3.252797 4.262574 3.376277 2.611976 31 H 5.107547 3.029266 3.901354 3.148293 2.168782 32 O 4.321975 2.877425 3.819910 3.362994 2.388609 33 H 5.114562 4.668403 4.844317 5.595645 4.791439 34 C 6.214070 4.781907 5.768695 4.893289 4.065796 35 H 6.279578 5.288438 6.323440 5.384809 4.726025 36 H 6.852549 5.149493 6.036858 5.451842 4.302180 37 C 7.058257 5.606652 6.569305 5.484521 4.876896 38 H 6.707063 5.595051 6.596382 5.274753 5.032913 39 H 7.231875 5.449101 6.307255 5.326476 4.623272 40 C 8.479680 7.088727 8.047056 7.008989 6.323491 41 H 8.959315 7.342923 8.242784 7.411021 6.479080 42 H 8.543961 7.454234 8.468313 7.375395 6.779811 43 C 9.474545 8.089562 9.014272 7.867333 7.338184 44 H 9.211864 8.075236 9.027106 7.715896 7.436114 45 H 9.608167 7.983397 8.827128 7.761824 7.173577 46 C 10.875724 9.527018 10.458243 9.351558 8.751062 47 H 11.605301 10.261499 11.170700 10.011648 9.498145 48 H 11.294938 9.760130 10.651875 9.696721 8.906946 49 H 10.957983 9.836574 10.819900 9.659875 9.121990 16 17 18 19 20 16 C 0.000000 17 C 1.536632 0.000000 18 H 2.144543 1.091452 0.000000 19 H 2.133479 1.094474 1.762518 0.000000 20 C 1.540547 2.554848 3.472160 2.697935 0.000000 21 H 2.141853 2.876517 3.758483 2.595976 1.092221 22 H 2.215034 2.754886 3.801965 2.890675 1.086857 23 H 2.180915 3.493581 4.302153 3.742364 1.090611 24 C 1.529411 2.526677 2.644350 2.795922 2.479665 25 H 2.138198 2.763568 2.959946 2.586443 2.681262 26 H 2.176036 3.483180 3.665919 3.783962 2.709536 27 H 2.173459 2.755979 2.420735 3.157917 3.445411 28 O 2.376471 3.662322 3.956478 4.480216 2.907491 29 H 3.496084 4.459620 4.249062 5.353547 4.542408 30 C 3.589248 4.189785 3.735780 5.122081 4.891811 31 H 4.470131 4.936617 4.456497 5.940566 5.734116 32 O 2.605275 2.894340 2.449332 3.885372 4.036394 33 H 3.501990 2.152988 2.454233 2.500632 4.154029 34 C 4.363047 4.879529 4.219795 5.629056 5.720406 35 H 3.971094 4.583911 3.988629 5.170006 5.254641 36 H 4.789827 4.971443 4.124408 5.694045 6.258256 37 C 5.674695 6.351648 5.742462 7.105079 6.902777 38 H 5.639101 6.552960 6.105645 7.296871 6.686027 39 H 6.236067 6.824836 6.192354 7.673736 7.492530 40 C 6.724255 7.313358 6.608347 7.931993 7.961073 41 H 7.009007 7.375241 6.547847 7.978312 8.356399 42 H 6.488991 7.130580 6.472412 7.623210 7.646572 43 C 8.062676 8.753847 8.089272 9.398111 9.216783 44 H 8.037288 8.900470 8.350454 9.544615 9.055670 45 H 8.467466 9.101489 8.412117 9.833098 9.667637 46 C 9.187921 9.806587 9.085855 10.350029 10.345874 47 H 10.121131 10.798316 10.101780 11.367286 11.237623 48 H 9.442621 9.898947 9.088588 10.431119 10.695776 49 H 9.058322 9.715879 9.034157 10.160782 10.143974 21 22 23 24 25 21 H 0.000000 22 H 1.754941 0.000000 23 H 1.766989 1.772285 0.000000 24 C 2.587050 3.453219 2.795984 0.000000 25 H 2.324152 3.631515 3.149274 1.092823 0.000000 26 H 2.873725 3.765605 2.581938 1.091152 1.767854 27 H 3.609750 4.327367 3.787082 1.085285 1.770056 28 O 3.821856 3.454597 2.549012 2.843579 3.844610 29 H 5.290956 5.196195 4.330512 3.366334 4.446361 30 C 5.592750 5.493723 4.914162 3.478499 4.511433 31 H 6.522334 6.209830 5.736508 4.545467 5.581797 32 O 4.734199 4.516446 4.327209 2.886933 3.846253 33 H 4.538744 3.790997 5.111998 4.669204 4.869372 34 C 6.200164 6.480301 5.772280 3.722184 4.581470 35 H 5.573733 6.127010 5.316690 3.004984 3.741285 36 H 6.693599 6.949678 6.471091 4.228060 4.975156 37 C 7.404977 7.695868 6.767925 4.956041 5.811800 38 H 7.208611 7.511258 6.383352 4.903454 5.789043 39 H 8.099640 8.187123 7.363272 5.731511 6.651757 40 C 8.308193 8.830659 7.866373 5.762097 6.433857 41 H 8.682893 9.181334 8.393154 6.100885 6.719454 42 H 7.863766 8.588986 7.552238 5.336436 5.873200 43 C 9.594936 10.092685 9.001155 7.108346 7.797489 44 H 9.445659 9.951931 8.715616 7.073332 7.783458 45 H 10.141386 10.473248 9.459525 7.669305 8.441536 46 C 10.610495 11.268023 10.171424 8.097131 8.647655 47 H 11.529607 12.157738 10.997440 9.050527 9.626149 48 H 10.948434 11.588471 10.624801 8.384318 8.903999 49 H 10.304974 11.118055 9.964909 7.841480 8.281195 26 27 28 29 30 26 H 0.000000 27 H 1.775772 0.000000 28 O 2.564352 3.195276 0.000000 29 H 3.130815 3.073437 1.964082 0.000000 30 C 3.559659 2.897168 2.690637 1.109912 0.000000 31 H 4.624401 3.969369 3.337984 1.769490 1.105163 32 O 3.337809 2.404877 2.548536 2.027148 1.383456 33 H 5.593183 4.763269 5.171522 5.936488 5.495172 34 C 3.785869 2.849662 3.861151 2.171938 1.539279 35 H 3.036839 2.118316 3.817090 2.506713 2.168780 36 H 4.523609 3.223512 4.653809 3.073873 2.160411 37 C 4.753475 4.185585 4.695256 2.795809 2.549928 38 H 4.468664 4.330850 4.336764 2.569967 2.779502 39 H 5.581838 4.964532 5.076446 3.113019 2.763101 40 C 5.578624 4.907064 6.033672 4.229373 3.930235 41 H 6.103197 5.132644 6.569927 4.756326 4.212635 42 H 5.109892 4.529088 6.019613 4.422117 4.226473 43 C 6.783267 6.331104 7.083681 5.253792 5.116680 44 H 6.588632 6.429478 6.848491 5.133059 5.230605 45 H 7.389113 6.870105 7.345280 5.432671 5.227450 46 C 7.806073 7.284635 8.425290 6.646167 6.452627 47 H 8.690791 8.276682 9.198939 7.414203 7.293408 48 H 8.229292 7.482409 8.858278 7.034267 6.672110 49 H 7.515589 7.079953 8.448839 6.804660 6.675926 31 32 33 34 35 31 H 0.000000 32 O 2.056106 0.000000 33 H 5.910560 4.117539 0.000000 34 C 2.163778 2.446243 6.352442 0.000000 35 H 3.070967 2.720004 6.313010 1.094377 0.000000 36 H 2.525962 2.691379 6.209494 1.096875 1.758606 37 C 2.737865 3.788880 7.824652 1.532879 2.162429 38 H 3.053550 4.075921 8.156323 2.160727 2.509593 39 H 2.491257 4.049412 8.070911 2.161741 3.066296 40 C 4.175796 5.008023 8.845531 2.564297 2.803027 41 H 4.374939 5.132518 8.743973 2.787916 3.121374 42 H 4.719619 5.157971 8.828867 2.791297 2.582654 43 C 5.181483 6.328746 10.281935 3.938697 4.234157 44 H 5.348468 6.501493 10.534573 4.220593 4.422243 45 H 5.057133 6.487788 10.468129 4.223151 4.759248 46 C 6.582903 7.567104 11.364199 5.123913 5.252704 47 H 7.342012 8.475811 12.353360 6.052249 6.230340 48 H 6.753270 7.695669 11.332465 5.284147 5.473098 49 H 6.976463 7.709225 11.397042 5.284119 5.183225 36 37 38 39 40 36 H 0.000000 37 C 2.161540 0.000000 38 H 3.065823 1.097662 0.000000 39 H 2.515867 1.097886 1.755405 0.000000 40 C 2.792194 1.533415 2.158456 2.157739 0.000000 41 H 2.566091 2.160135 3.063306 2.511456 1.097838 42 H 3.112143 2.160063 2.508970 3.062845 1.097890 43 C 4.223644 2.566940 2.792293 2.787675 1.533045 44 H 4.748198 2.787447 2.563150 3.098005 2.158341 45 H 4.412563 2.794942 3.116841 2.566167 2.158057 46 C 5.243125 3.935490 4.217413 4.219282 2.559635 47 H 6.219809 4.744609 4.898282 4.897055 3.510835 48 H 5.172877 4.259548 4.779487 4.448459 2.825934 49 H 5.466623 4.255556 4.435880 4.777543 2.828196 41 42 43 44 45 41 H 0.000000 42 H 1.755318 0.000000 43 C 2.158501 2.158440 0.000000 44 H 3.061967 2.512765 1.096874 0.000000 45 H 2.505749 3.061753 1.096913 1.753940 0.000000 46 C 2.786198 2.778149 1.531769 2.159937 2.160364 47 H 3.789023 3.784588 2.183672 2.503270 2.501748 48 H 2.606795 3.134997 2.180347 3.077771 2.526195 49 H 3.151689 2.600667 2.179931 2.522976 3.077721 46 47 48 49 46 C 0.000000 47 H 1.093842 0.000000 48 H 1.094850 1.767302 0.000000 49 H 1.094818 1.767237 1.766879 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8248722 0.1665139 0.1573242 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1509.7197523958 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02035 SCF Done: E(RB3LYP) = -795.603138506 A.U. after 13 cycles Convg = 0.2276D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001983842 0.000353001 -0.000176912 2 6 -0.000080768 0.000872478 -0.000089229 3 6 -0.000451419 -0.000505748 -0.000036384 4 1 0.000414325 -0.000021041 -0.000298686 5 1 0.000092068 -0.000028643 0.000077381 6 6 0.000290219 0.000006115 -0.000102285 7 1 -0.000001477 0.000053365 0.000053972 8 6 0.000361068 -0.000249384 -0.000213343 9 1 -0.000028575 0.000059084 -0.000012899 10 1 0.000012240 0.000042987 0.000010359 11 1 -0.000034674 0.000012718 0.000027200 12 6 -0.000732889 -0.001097321 -0.000064354 13 1 -0.000085451 0.000080718 -0.000050256 14 1 0.000070661 0.000097283 0.000062921 15 1 0.000810329 0.000375437 0.000552941 16 6 -0.000346437 -0.000585958 0.000483572 17 6 -0.000915440 -0.000102683 -0.000122008 18 1 0.000354445 0.000425408 -0.000012930 19 1 0.000027831 0.000112136 0.000000884 20 6 0.000219586 0.000258112 -0.000188005 21 1 -0.000024869 -0.000062352 -0.000043069 22 1 0.000068624 -0.000065699 0.000027366 23 1 -0.000027818 0.000023532 -0.000039000 24 6 -0.000083959 0.000456934 -0.000217331 25 1 0.000022257 -0.000168520 -0.000113654 26 1 0.000066030 -0.000001666 0.000126806 27 1 0.000356060 -0.000095675 0.000394324 28 8 0.000051634 0.000147513 -0.000101787 29 1 -0.000780250 -0.000331772 0.000130191 30 6 -0.001419041 0.001344192 0.002351918 31 1 0.000581196 -0.000352684 -0.000982315 32 8 -0.000733909 -0.000543609 -0.001009391 33 1 0.000001511 -0.000047365 0.000028851 34 6 0.000307875 -0.000273595 -0.000164390 35 1 -0.000258030 -0.000160572 -0.000101525 36 1 0.000072767 -0.000007103 -0.000241230 37 6 -0.000414524 -0.000091790 0.000282675 38 1 0.000036640 -0.000029527 -0.000081982 39 1 0.000033669 0.000054865 -0.000051754 40 6 0.000156016 0.000089834 -0.000113346 41 1 -0.000023185 0.000005753 0.000028206 42 1 0.000012224 -0.000015797 -0.000001648 43 6 -0.000023992 -0.000047537 0.000048981 44 1 0.000024878 0.000003479 -0.000040496 45 1 -0.000014144 -0.000000431 -0.000018111 46 6 0.000049729 0.000024835 -0.000004415 47 1 0.000023843 -0.000008216 -0.000014639 48 1 -0.000014390 -0.000020406 0.000009978 49 1 -0.000006327 0.000015311 0.000008845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351918 RMS 0.000417369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000618305 RMS 0.000109428 Search for a local minimum. Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -5.35D-04 DEPred=-4.83D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 6.26D-01 DXNew= 3.8262D+00 1.8795D+00 Trust test= 1.11D+00 RLast= 6.26D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00156 0.00223 0.00235 0.00247 0.00283 Eigenvalues --- 0.00329 0.00347 0.00441 0.00520 0.00668 Eigenvalues --- 0.00853 0.00947 0.01170 0.01453 0.01729 Eigenvalues --- 0.02010 0.02096 0.02274 0.02430 0.02595 Eigenvalues --- 0.02808 0.02898 0.03016 0.03124 0.03264 Eigenvalues --- 0.03403 0.03424 0.03440 0.03444 0.03529 Eigenvalues --- 0.03949 0.04163 0.04305 0.04421 0.04590 Eigenvalues --- 0.04788 0.04793 0.04809 0.04819 0.04904 Eigenvalues --- 0.05021 0.05116 0.05131 0.05290 0.05416 Eigenvalues --- 0.05447 0.05492 0.05585 0.05780 0.05788 Eigenvalues --- 0.05858 0.05946 0.06031 0.06121 0.06338 Eigenvalues --- 0.06601 0.07099 0.07318 0.07573 0.08070 Eigenvalues --- 0.08148 0.08439 0.08488 0.08527 0.08672 Eigenvalues --- 0.09001 0.09153 0.09864 0.10433 0.10651 Eigenvalues --- 0.11116 0.11284 0.11362 0.11576 0.12285 Eigenvalues --- 0.12320 0.12352 0.13111 0.14510 0.14890 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16015 0.16085 0.16109 0.16792 Eigenvalues --- 0.19774 0.21562 0.21895 0.21917 0.21935 Eigenvalues --- 0.22146 0.22817 0.23896 0.24452 0.25330 Eigenvalues --- 0.26193 0.26769 0.27384 0.27788 0.27978 Eigenvalues --- 0.28121 0.28517 0.28848 0.29151 0.29270 Eigenvalues --- 0.29320 0.29951 0.30863 0.31947 0.32357 Eigenvalues --- 0.33367 0.33920 0.33925 0.34029 0.34030 Eigenvalues --- 0.34057 0.34079 0.34142 0.34260 0.34260 Eigenvalues --- 0.34293 0.34309 0.34369 0.34379 0.34542 Eigenvalues --- 0.34610 0.34624 0.34740 0.34781 0.34902 Eigenvalues --- 0.34926 0.34949 0.35370 0.35475 0.36369 Eigenvalues --- 0.776111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.74210436D-05. DIIS coeffs: 0.97503 0.07240 -0.21803 0.41254 -0.24193 Iteration 1 RMS(Cart)= 0.00830823 RMS(Int)= 0.00017626 Iteration 2 RMS(Cart)= 0.00005752 RMS(Int)= 0.00017101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97241 -0.00007 -0.00146 0.00015 -0.00136 2.97105 R2 2.97281 -0.00022 -0.00182 -0.00069 -0.00255 2.97026 R3 2.35388 0.00017 0.00016 0.00013 -0.00020 2.35369 R4 4.55070 0.00062 -0.00174 0.02085 0.01933 4.57002 R5 4.96144 0.00044 0.00638 0.00888 0.01514 4.97658 R6 3.49386 -0.00008 0.01467 -0.00667 0.00834 3.50220 R7 2.90400 -0.00036 0.00022 -0.00078 -0.00062 2.90338 R8 2.91175 0.00028 0.00070 0.00009 0.00079 2.91254 R9 2.88959 0.00049 0.00040 0.00164 0.00224 2.89183 R10 2.06307 -0.00033 0.00001 -0.00089 -0.00108 2.06199 R11 2.06858 0.00008 0.00005 0.00017 0.00022 2.06880 R12 2.89077 0.00014 0.00024 0.00087 0.00137 2.89215 R13 4.63760 0.00026 0.00389 0.00820 0.01193 4.64953 R14 2.06827 -0.00005 -0.00010 -0.00001 -0.00011 2.06816 R15 2.89047 0.00030 0.00029 0.00127 0.00182 2.89229 R16 2.06722 0.00001 -0.00002 0.00001 0.00000 2.06722 R17 2.06425 -0.00006 -0.00002 -0.00013 -0.00015 2.06409 R18 2.05387 0.00003 0.00008 -0.00003 0.00005 2.05391 R19 2.06112 0.00001 0.00003 0.00007 0.00011 2.06123 R20 2.06497 -0.00012 -0.00015 -0.00012 -0.00027 2.06470 R21 2.06209 -0.00012 -0.00014 -0.00019 -0.00033 2.06176 R22 2.05296 0.00015 0.00002 0.00025 0.00037 2.05333 R23 4.93592 0.00019 0.00168 0.00541 0.00703 4.94295 R24 4.51382 -0.00007 -0.00472 -0.00154 -0.00624 4.50758 R25 2.90381 -0.00040 0.00030 -0.00169 -0.00140 2.90241 R26 2.91121 0.00031 0.00040 0.00040 0.00080 2.91201 R27 2.89017 0.00005 0.00053 -0.00035 0.00034 2.89051 R28 2.06255 -0.00015 0.00013 -0.00052 -0.00048 2.06206 R29 2.06826 0.00011 0.00002 0.00029 0.00031 2.06856 R30 4.62857 0.00021 0.00451 0.00686 0.01119 4.63976 R31 2.06400 -0.00006 -0.00001 -0.00011 -0.00012 2.06388 R32 2.05386 0.00008 0.00004 0.00023 0.00027 2.05413 R33 2.06096 0.00004 0.00002 0.00015 0.00016 2.06112 R34 2.06514 -0.00014 -0.00003 -0.00020 -0.00024 2.06490 R35 2.06198 -0.00012 -0.00006 -0.00029 -0.00036 2.06162 R36 2.05089 0.00022 -0.00007 0.00074 0.00073 2.05162 R37 4.54456 -0.00013 -0.00515 0.00393 -0.00129 4.54327 R38 3.71158 0.00023 -0.01204 0.02323 0.01103 3.72261 R39 5.08457 0.00020 -0.00543 0.01102 0.00530 5.08987 R40 4.81604 -0.00016 0.00422 -0.00669 -0.00183 4.81420 R41 2.09743 0.00024 0.00141 -0.00019 0.00073 2.09816 R42 2.08845 -0.00007 0.00014 -0.00067 -0.00053 2.08792 R43 2.61435 0.00028 -0.00051 0.00258 0.00201 2.61637 R44 2.90882 -0.00051 -0.00090 -0.00124 -0.00214 2.90668 R45 2.06807 -0.00008 -0.00009 -0.00021 -0.00029 2.06778 R46 2.07279 -0.00018 0.00004 -0.00051 -0.00047 2.07233 R47 2.89672 0.00016 0.00017 0.00060 0.00077 2.89749 R48 2.07428 0.00006 0.00001 0.00021 0.00022 2.07450 R49 2.07470 -0.00007 0.00001 -0.00021 -0.00020 2.07450 R50 2.89773 -0.00014 -0.00001 -0.00045 -0.00046 2.89728 R51 2.07461 0.00002 0.00001 0.00005 0.00006 2.07468 R52 2.07471 -0.00001 0.00000 -0.00004 -0.00004 2.07468 R53 2.89704 -0.00002 0.00000 -0.00013 -0.00013 2.89691 R54 2.07279 0.00002 -0.00001 0.00009 0.00007 2.07286 R55 2.07287 -0.00001 0.00000 -0.00003 -0.00003 2.07284 R56 2.89462 -0.00003 0.00002 -0.00011 -0.00009 2.89453 R57 2.06706 -0.00002 0.00001 -0.00007 -0.00006 2.06700 R58 2.06897 0.00000 -0.00001 0.00000 0.00000 2.06897 R59 2.06891 0.00001 -0.00001 0.00004 0.00003 2.06893 A1 2.06455 0.00003 0.00117 0.00103 0.00223 2.06678 A2 1.99541 0.00008 0.00090 -0.00021 0.00076 1.99616 A3 2.04181 0.00004 -0.00111 -0.00120 -0.00231 2.03950 A4 1.90045 0.00006 0.00019 -0.00070 -0.00040 1.90005 A5 1.71848 0.00005 0.00007 0.00082 0.00090 1.71938 A6 1.99729 -0.00007 0.00120 -0.00130 -0.00005 1.99724 A7 2.11902 -0.00004 0.00001 -0.00019 -0.00020 2.11882 A8 2.01030 -0.00003 -0.00092 -0.00018 -0.00108 2.00922 A9 1.72516 0.00003 0.00002 0.00054 0.00055 1.72570 A10 0.95985 -0.00001 -0.00063 -0.00277 -0.00317 0.95668 A11 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D152 -1.55798 -0.00007 0.00241 -0.00211 0.00028 -1.55770 D153 -0.34896 -0.00001 0.00225 -0.00162 0.00067 -0.34829 D154 -2.05675 -0.00006 0.01649 -0.01676 -0.00021 -2.05696 D155 -0.50171 -0.00003 -0.00212 -0.00277 -0.00469 -0.50640 D156 -2.57809 0.00005 -0.00183 -0.00260 -0.00430 -2.58239 D157 1.64907 -0.00003 -0.00252 -0.00321 -0.00560 1.64347 D158 -0.08361 0.00014 0.00314 0.00325 0.00624 -0.07737 D159 1.19956 0.00003 -0.00154 0.00416 0.00200 1.20156 D160 -0.44720 0.00012 0.01331 0.01059 0.02448 -0.42272 D161 1.40878 0.00000 0.00031 0.00312 0.00315 1.41192 D162 -0.56983 0.00007 0.00264 0.00251 0.00500 -0.56483 D163 -1.95232 -0.00004 0.00652 -0.00381 0.00295 -1.94937 D164 2.50525 0.00001 0.00067 -0.00106 -0.00033 2.50492 D165 1.52670 -0.00003 0.00162 0.00052 0.00193 1.52864 D166 -2.61898 0.00004 -0.00283 0.00007 -0.00269 -2.62167 D167 -1.65714 -0.00002 -0.00324 -0.00162 -0.00453 -1.66167 D168 -1.84917 0.00005 0.01331 -0.00886 0.00401 -1.84516 D169 1.73503 0.00011 -0.01146 0.01374 0.00267 1.73770 D170 1.30623 0.00015 0.00074 0.00181 0.00279 1.30903 D171 0.17487 -0.00031 0.01000 -0.01084 -0.00132 0.17356 D172 -2.52411 -0.00025 -0.01477 0.01176 -0.00266 -2.52677 D173 -2.95291 -0.00021 -0.00257 -0.00017 -0.00253 -2.95545 D174 2.31741 0.00008 0.01322 -0.00973 0.00297 2.32038 D175 -0.38158 0.00013 -0.01155 0.01287 0.00163 -0.37995 D176 -0.81038 0.00017 0.00066 0.00094 0.00176 -0.80863 D177 0.24111 0.00011 0.00213 0.01793 0.01997 0.26109 D178 -1.79248 0.00010 0.00194 0.01771 0.01956 -1.77291 D179 2.37314 0.00003 0.00141 0.01692 0.01824 2.39138 D180 2.46152 0.00013 0.00023 0.00827 0.00849 2.47001 D181 0.42793 0.00011 0.00004 0.00804 0.00808 0.43601 D182 -1.68965 0.00005 -0.00049 0.00726 0.00676 -1.68288 D183 -0.38827 0.00011 0.00409 0.01792 0.02184 -0.36643 D184 -2.42186 0.00009 0.00391 0.01770 0.02143 -2.40043 D185 1.74375 0.00003 0.00337 0.01691 0.02011 1.76386 D186 -1.07115 0.00003 0.00668 0.00985 0.01667 -1.05448 D187 -3.10474 0.00002 0.00649 0.00962 0.01626 -3.08848 D188 1.06087 -0.00004 0.00596 0.00883 0.01494 1.07581 D189 -3.08161 0.00001 0.00839 0.01063 0.01888 -3.06273 D190 1.16799 0.00000 0.00820 0.01041 0.01847 1.18646 D191 -0.94959 -0.00006 0.00767 0.00962 0.01715 -0.93244 D192 1.03783 0.00003 0.00696 0.01134 0.01856 1.05639 D193 -0.99576 0.00001 0.00678 0.01112 0.01815 -0.97761 D194 -3.11333 -0.00005 0.00625 0.01033 0.01683 -3.09650 D195 -1.03064 0.00000 0.00563 -0.00172 0.00390 -1.02674 D196 0.99183 -0.00002 0.00569 -0.00200 0.00369 0.99553 D197 3.12184 0.00001 0.00566 -0.00152 0.00413 3.12597 D198 1.10194 0.00001 0.00502 -0.00219 0.00284 1.10478 D199 3.12442 -0.00001 0.00508 -0.00246 0.00262 3.12704 D200 -1.02876 0.00002 0.00505 -0.00199 0.00306 -1.02570 D201 3.14024 0.00003 0.00471 -0.00137 0.00333 -3.13961 D202 -1.12047 0.00001 0.00477 -0.00165 0.00312 -1.11735 D203 1.00953 0.00004 0.00473 -0.00117 0.00356 1.01309 D204 -1.00581 -0.00004 -0.00040 -0.00297 -0.00337 -1.00917 D205 1.01371 -0.00002 -0.00040 -0.00261 -0.00302 1.01069 D206 -3.13778 -0.00004 -0.00042 -0.00277 -0.00320 -3.14098 D207 -3.13858 0.00002 -0.00058 -0.00218 -0.00276 -3.14134 D208 -1.11907 0.00004 -0.00059 -0.00183 -0.00241 -1.12148 D209 1.01263 0.00002 -0.00060 -0.00199 -0.00259 1.01004 D210 1.12757 -0.00004 -0.00079 -0.00262 -0.00341 1.12417 D211 -3.13610 -0.00002 -0.00079 -0.00226 -0.00306 -3.13915 D212 -1.00440 -0.00003 -0.00081 -0.00242 -0.00323 -1.00764 D213 -1.00036 0.00000 0.00047 -0.00342 -0.00296 -1.00332 D214 1.01818 -0.00001 0.00051 -0.00358 -0.00307 1.01511 D215 -3.13249 -0.00001 0.00046 -0.00336 -0.00290 -3.13540 D216 -3.13333 0.00000 0.00049 -0.00335 -0.00286 -3.13618 D217 -1.11478 -0.00001 0.00053 -0.00351 -0.00297 -1.11776 D218 1.01773 -0.00001 0.00048 -0.00328 -0.00280 1.01493 D219 1.13230 -0.00001 0.00054 -0.00361 -0.00308 1.12923 D220 -3.13234 -0.00002 0.00058 -0.00377 -0.00319 -3.13553 D221 -0.99982 -0.00002 0.00053 -0.00355 -0.00302 -1.00285 D222 -3.13869 -0.00002 0.00034 -0.00234 -0.00200 -3.14069 D223 -1.04196 -0.00004 0.00042 -0.00277 -0.00235 -1.04430 D224 1.04821 -0.00002 0.00036 -0.00236 -0.00200 1.04621 D225 1.01443 0.00001 0.00021 -0.00178 -0.00157 1.01286 D226 3.11116 0.00000 0.00030 -0.00221 -0.00191 3.10925 D227 -1.08186 0.00002 0.00023 -0.00180 -0.00157 -1.08343 D228 -1.00878 0.00000 0.00025 -0.00200 -0.00174 -1.01052 D229 1.08796 -0.00002 0.00033 -0.00242 -0.00209 1.08587 D230 -3.10506 0.00000 0.00027 -0.00202 -0.00175 -3.10681 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.044709 0.001800 NO RMS Displacement 0.008301 0.001200 NO Predicted change in Energy=-4.589333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.452732 -0.032670 -0.331558 2 6 0 2.590057 -1.118157 -0.339118 3 6 0 3.761561 -0.637628 0.531055 4 1 0 3.458859 -0.700169 1.577517 5 1 0 4.583688 -1.345481 0.384245 6 6 0 4.225857 0.787908 0.223516 7 1 0 4.656915 0.846997 -0.780704 8 6 0 3.014928 -1.362020 -1.800440 9 1 0 3.608615 -2.278509 -1.825679 10 1 0 3.628376 -0.567238 -2.216758 11 1 0 2.142492 -1.507422 -2.438764 12 6 0 2.009405 -2.427500 0.199636 13 1 0 2.799248 -3.181958 0.173133 14 1 0 1.185313 -2.780033 -0.422422 15 1 0 1.663736 -2.324109 1.224560 16 6 0 1.857344 1.475906 -0.507702 17 6 0 3.073468 1.783129 0.378645 18 1 0 2.744472 1.795306 1.418993 19 1 0 3.407162 2.795232 0.128592 20 6 0 2.148806 1.725180 -2.000181 21 1 0 2.184293 2.805650 -2.155530 22 1 0 3.099918 1.318882 -2.334653 23 1 0 1.351167 1.319475 -2.623716 24 6 0 0.659651 2.341845 -0.113577 25 1 0 0.923922 3.387288 -0.290209 26 1 0 -0.214761 2.105750 -0.721741 27 1 0 0.412612 2.216029 0.936102 28 8 0 0.421378 -0.364569 -0.945939 29 1 0 -0.652244 -0.662920 0.678533 30 6 0 -0.180996 -0.525081 1.674370 31 1 0 -0.143014 -1.530281 2.131417 32 8 0 1.095358 -0.022409 1.486913 33 1 0 5.030912 1.060179 0.912306 34 6 0 -1.079056 0.381023 2.533649 35 1 0 -1.190081 1.355917 2.049318 36 1 0 -0.585399 0.559769 3.496429 37 6 0 -2.463196 -0.232951 2.774814 38 1 0 -2.953991 -0.412585 1.809427 39 1 0 -2.348146 -1.217225 3.247132 40 6 0 -3.373941 0.638739 3.647349 41 1 0 -2.884637 0.819744 4.613341 42 1 0 -3.492673 1.623060 3.175822 43 6 0 -4.758730 0.028325 3.891829 44 1 0 -5.245613 -0.157770 2.926672 45 1 0 -4.640980 -0.952490 4.368612 46 6 0 -5.664243 0.910075 4.757124 47 1 0 -6.642600 0.446522 4.913181 48 1 0 -5.218967 1.086843 5.741592 49 1 0 -5.829130 1.885666 4.288410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.572211 0.000000 3 C 2.537867 1.536402 0.000000 4 H 2.848626 2.145465 1.091156 0.000000 5 H 3.469688 2.132954 1.094761 1.762261 0.000000 6 C 2.944771 2.574001 1.530458 2.153132 2.169152 7 H 3.352960 2.885954 2.174048 3.064355 2.483834 8 C 2.522943 1.541248 2.553052 3.470693 2.689633 9 H 3.453118 2.143302 2.875775 3.754374 2.589416 10 H 2.927997 2.215208 2.751939 3.800385 2.878107 11 H 2.662890 2.181824 3.492529 4.302906 3.735645 12 C 2.515406 1.530292 2.526566 2.642564 2.798532 13 H 3.462057 2.136689 2.743679 2.926886 2.569327 14 H 2.761842 2.177631 3.483686 3.673499 3.775924 15 H 2.777898 2.181165 2.779575 2.446267 3.192172 16 C 1.571794 2.700824 3.028544 3.412959 4.023524 17 C 2.535409 3.027595 2.521262 2.784348 3.474046 18 H 2.841570 3.406327 2.782457 2.600553 3.783908 19 H 3.468222 4.025049 3.474493 3.784163 4.312200 20 C 2.521677 3.322408 3.819816 4.516467 4.587275 21 H 3.452262 4.342840 4.643455 5.277398 5.425812 22 H 2.924433 3.190812 3.532420 4.417068 4.085683 23 H 2.663194 3.563185 4.426380 5.115828 5.157423 24 C 2.512929 3.968495 4.349098 4.466455 5.407612 25 H 3.460846 4.803897 4.992656 5.159614 6.020621 26 H 2.739637 4.290336 4.990667 5.162873 6.013261 27 H 2.783066 4.181417 4.418470 4.265589 5.512420 28 O 1.245517 2.374720 3.662362 3.963174 4.478437 29 H 2.418351 3.428610 4.416340 4.208411 5.288428 30 C 2.633493 3.476293 4.106530 3.645351 5.003968 31 H 3.294767 3.707164 4.313199 3.737563 5.042665 32 O 1.853283 2.601764 2.898412 2.460427 3.890352 33 H 3.942700 3.502710 2.153869 2.452077 2.503209 34 C 3.845842 4.895173 5.336628 4.761915 6.298208 35 H 3.818534 5.110295 5.549603 5.105167 6.588355 36 H 4.377036 5.254558 5.396597 4.650343 6.327331 37 C 5.002415 6.001294 6.629164 6.059913 7.524036 38 H 4.913997 5.987533 6.839848 6.423483 7.727745 39 H 5.353211 6.103840 6.711298 6.064344 7.500860 40 C 6.291205 7.385653 7.890233 7.263885 8.826598 41 H 6.632601 7.632469 7.934792 7.194880 8.851515 42 H 6.284917 7.541132 8.045459 7.501718 9.046145 43 C 7.511523 8.556869 9.183335 8.568285 10.073294 44 H 7.449802 8.543153 9.332654 8.825092 10.222023 45 H 7.750548 8.630068 9.242763 8.570955 10.056049 46 C 8.799703 9.910543 10.445133 9.794578 11.367923 47 H 9.657707 10.736704 11.341295 10.699580 12.237323 48 H 9.091095 10.139916 10.524892 9.789667 11.432821 49 H 8.834570 10.065768 10.605002 10.015100 11.580570 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 3.191384 2.935258 0.000000 9 H 3.739398 3.458279 1.092270 0.000000 10 H 2.854530 2.262787 1.086884 1.755500 0.000000 11 H 4.086158 3.822928 1.090755 1.766343 1.772310 12 C 3.905391 4.323507 2.479240 2.584874 3.452622 13 H 4.218719 4.537975 2.693266 2.338064 3.638102 14 H 4.732055 5.033461 2.693916 2.844829 3.752953 15 H 4.153456 4.799596 3.449922 3.617816 4.334636 16 C 2.572524 2.882301 3.326408 4.347372 3.198729 17 C 1.530533 2.174337 3.826722 4.652132 3.545175 18 H 2.153722 3.065191 4.517367 5.279262 4.425109 19 H 2.169936 2.486829 4.599755 5.440827 4.105582 20 C 3.183936 2.923857 3.212610 4.265092 2.737008 21 H 3.728154 3.440977 4.264448 5.290195 3.669537 22 H 2.844979 2.249816 2.734930 3.668657 1.962299 23 H 4.080826 3.814171 3.261334 4.321854 2.985127 24 C 3.904636 4.319462 4.702281 5.742417 4.658268 25 H 4.233612 4.541905 5.404537 6.454959 5.163713 26 H 4.727505 5.032014 4.860032 5.921031 4.914228 27 H 4.133781 4.778680 5.202225 6.167880 5.294170 28 O 4.143657 4.408512 2.907161 3.820418 3.455560 29 H 5.109580 5.709325 4.481316 5.199628 5.168711 30 C 4.821750 5.596015 4.794654 5.448487 5.445546 31 H 5.301048 6.096821 5.045830 5.503924 5.835876 32 O 3.471716 4.310759 4.035591 4.730720 4.519977 33 H 1.093927 1.746884 4.158152 4.546023 3.795607 34 C 5.800377 6.641042 6.211540 6.931891 6.754664 35 H 5.743568 6.515780 6.315846 7.159060 6.716804 36 H 5.823417 6.771870 6.686736 7.346456 7.187944 37 C 7.231508 8.031438 7.226174 7.887695 7.882562 38 H 7.450270 8.137643 7.039926 7.730684 7.717619 39 H 7.508684 8.339986 7.366241 7.895742 8.123755 40 C 8.336775 9.173095 8.631285 9.339189 9.212739 41 H 8.356476 9.272080 8.983403 9.655178 9.539041 42 H 8.305979 9.092423 8.719103 9.521846 9.197101 43 C 9.734284 10.543110 9.734718 10.393452 10.392934 44 H 9.894954 10.621406 9.593349 10.270333 10.265000 45 H 9.941409 10.779818 9.840622 10.401125 10.578174 46 C 10.880376 11.713147 11.112698 11.810430 11.711970 47 H 11.841995 12.659374 11.900058 12.566839 12.544189 48 H 10.942724 11.837690 11.431369 12.104354 12.014440 49 H 10.900973 11.693242 11.217795 11.991392 11.737903 11 12 13 14 15 11 H 0.000000 12 C 2.797394 0.000000 13 H 3.171342 1.092594 0.000000 14 H 2.569313 1.091037 1.766640 0.000000 15 H 3.783666 1.086575 1.769405 1.774628 0.000000 16 C 3.565186 3.969890 4.800668 4.309514 4.180708 17 C 4.430828 4.346686 4.976899 5.002927 4.424061 18 H 5.113970 4.456372 5.131114 5.172573 4.263258 19 H 5.167546 5.407005 6.008190 6.026923 5.518000 20 C 3.262224 4.701423 5.406142 4.869762 5.199133 21 H 4.322564 5.741364 6.453859 5.933084 6.165259 22 H 2.985883 4.652658 5.161100 4.911562 5.291692 23 H 2.941386 4.737555 5.493834 4.656090 5.308732 24 C 4.735205 4.966547 5.930639 5.158036 4.956806 25 H 5.482644 5.935485 6.847374 6.174273 5.954989 26 H 4.643255 5.132856 6.151822 5.091235 5.190423 27 H 5.314724 4.965329 5.951170 5.234815 4.718196 28 O 2.548897 2.844267 3.852826 2.586915 3.177155 29 H 4.270980 3.229158 4.302764 3.011791 2.901975 30 C 4.825087 3.254519 4.265509 3.368701 2.615696 31 H 5.109855 3.028149 3.901259 3.138220 2.171842 32 O 4.325817 2.876982 3.822566 3.355315 2.385310 33 H 5.115195 4.669187 4.849993 5.596191 4.784222 34 C 6.218480 4.782678 5.771319 4.884465 4.068705 35 H 6.280735 5.288882 6.326700 5.371971 4.729385 36 H 6.851364 5.150304 6.041578 5.444914 4.305432 37 C 7.072343 5.608186 6.569529 5.479194 4.879324 38 H 6.724577 5.593444 6.591408 5.264959 5.031838 39 H 7.251170 5.453462 6.309146 5.328539 4.627223 40 C 8.489865 7.090060 8.048365 7.002702 6.326655 41 H 8.967715 7.346906 8.248370 7.408224 6.485009 42 H 8.548601 7.452354 8.467149 7.363297 6.780569 43 C 9.490089 8.091416 9.014303 7.863287 7.341413 44 H 9.230036 8.076118 9.024827 7.710351 7.438368 45 H 9.626204 7.986466 8.827773 7.761418 7.177454 46 C 10.888994 9.528639 10.458890 9.346711 8.754326 47 H 11.620965 10.263269 11.170606 10.007774 9.501449 48 H 11.306613 9.762850 10.654678 9.693430 8.911215 49 H 10.968805 9.836875 10.819669 9.652103 9.124277 16 17 18 19 20 16 C 0.000000 17 C 1.535889 0.000000 18 H 2.145033 1.091197 0.000000 19 H 2.132470 1.094637 1.761858 0.000000 20 C 1.540968 2.552875 3.471381 2.694465 0.000000 21 H 2.142535 2.873713 3.756569 2.590893 1.092158 22 H 2.215040 2.752856 3.800419 2.888180 1.086998 23 H 2.181331 3.492201 4.302466 3.739007 1.090698 24 C 1.529592 2.526056 2.644609 2.795178 2.481357 25 H 2.138214 2.764279 2.961449 2.586968 2.680848 26 H 2.176266 3.482439 3.665539 3.783751 2.713981 27 H 2.172464 2.752874 2.418215 3.155135 3.446311 28 O 2.375162 3.660698 3.956606 4.478154 2.909035 29 H 3.504248 4.466992 4.257797 5.360972 4.552407 30 C 3.594470 4.195030 3.742697 5.127259 4.898365 31 H 4.472531 4.939296 4.461463 5.943493 5.737644 32 O 2.608459 2.898473 2.455256 3.889547 4.040253 33 H 3.501540 2.153842 2.454577 2.502235 4.151064 34 C 4.367039 4.883994 4.226349 5.633725 5.725510 35 H 3.979892 4.599077 4.008876 5.186083 5.261460 36 H 4.779054 4.960291 4.114648 5.681563 6.248742 37 C 5.688775 6.360885 5.750816 7.115721 6.921374 38 H 5.664312 6.572561 6.123701 7.319806 6.717268 39 H 6.248030 6.828195 6.192915 7.677804 7.510967 40 C 6.732877 7.318684 6.613486 7.938228 7.973436 41 H 7.010135 7.372908 6.545414 7.975102 8.360265 42 H 6.497128 7.138909 6.482137 7.633303 7.656874 43 C 8.076124 8.761571 8.095380 9.407418 9.236295 44 H 8.057035 8.914407 8.362360 9.561380 9.082776 45 H 8.479608 9.105831 8.414009 9.838485 9.686725 46 C 9.198522 9.812282 9.090282 10.357003 10.361916 47 H 10.133836 10.805115 10.106715 11.375695 11.256925 48 H 9.448767 9.900024 9.088627 10.432375 10.706381 49 H 9.069315 9.723838 9.041481 10.170570 10.159705 21 22 23 24 25 21 H 0.000000 22 H 1.755259 0.000000 23 H 1.766922 1.772481 0.000000 24 C 2.590217 3.454640 2.797183 0.000000 25 H 2.325137 3.632219 3.147005 1.092698 0.000000 26 H 2.881158 3.769316 2.586091 1.090963 1.767811 27 H 3.611744 4.327162 3.789063 1.085672 1.771193 28 O 3.823778 3.455013 2.552538 2.841527 3.841739 29 H 5.301777 5.204378 4.341474 3.372998 4.452745 30 C 5.599688 5.498807 4.921734 3.481768 4.515202 31 H 6.526452 6.211290 5.741514 4.547266 5.584363 32 O 4.738259 4.519037 4.331670 2.888098 3.848842 33 H 4.534482 3.786609 5.109913 4.669371 4.871226 34 C 6.206180 6.484117 5.777984 3.725014 4.585164 35 H 5.582910 6.133896 5.319447 3.011923 3.750849 36 H 6.682800 6.939693 6.464025 4.214034 4.961002 37 C 7.425668 7.711231 6.789958 4.972379 5.828642 38 H 7.244301 7.537984 6.417724 4.933887 5.821144 39 H 8.118824 8.201803 7.388277 5.745276 6.664890 40 C 8.322432 8.840690 7.881390 5.771914 6.444417 41 H 8.686512 9.183608 8.400402 6.101026 6.718795 42 H 7.877169 8.597682 7.562380 5.345895 5.884912 43 C 9.617155 10.109054 9.024979 7.124219 7.814384 44 H 9.477033 9.975468 8.746804 7.096713 7.808900 45 H 10.162303 10.488775 9.484741 7.683707 8.456147 46 C 10.629088 11.281443 10.191191 8.109582 8.661181 47 H 11.551892 12.174103 11.021215 9.065507 9.642387 48 H 10.960251 11.596699 10.639509 8.391435 8.911215 49 H 10.324035 11.131672 9.982722 7.854290 8.295923 26 27 28 29 30 26 H 0.000000 27 H 1.776007 0.000000 28 O 2.560745 3.194001 0.000000 29 H 3.133320 3.080358 1.969920 0.000000 30 C 3.558618 2.900189 2.693444 1.110300 0.000000 31 H 4.622378 3.971440 3.338793 1.767060 1.104880 32 O 3.335210 2.404193 2.547566 2.029247 1.384521 33 H 5.592889 4.760804 5.170182 5.943229 5.500707 34 C 3.784079 2.853853 3.861961 2.171046 1.538147 35 H 3.031876 2.132526 3.811618 2.498804 2.167254 36 H 4.507814 3.208504 4.647863 3.072454 2.158782 37 C 4.769789 4.201028 4.709787 2.803358 2.550442 38 H 4.500246 4.359625 4.357460 2.576748 2.778560 39 H 5.598701 4.974925 5.096972 3.127465 2.765716 40 C 5.587619 4.916979 6.042298 4.232708 3.929633 41 H 6.102881 5.132597 6.575554 4.760733 4.213760 42 H 5.115535 4.540838 6.021576 4.419298 4.223277 43 C 6.800616 6.345482 7.098724 5.259878 5.116544 44 H 6.613919 6.450799 6.866926 5.138906 5.230060 45 H 7.406480 6.881892 7.363258 5.441558 5.228104 46 C 7.819492 7.296155 8.437085 6.650515 6.452056 47 H 8.707612 8.290014 9.213411 7.419398 7.292889 48 H 8.237410 7.488823 8.868097 7.039261 6.672461 49 H 7.528028 7.092704 8.457589 6.806369 6.674303 31 32 33 34 35 31 H 0.000000 32 O 2.054903 0.000000 33 H 5.913224 4.121984 0.000000 34 C 2.165883 2.446731 6.357807 0.000000 35 H 3.071356 2.727511 6.330957 1.094222 0.000000 36 H 2.535206 2.683660 6.202503 1.096628 1.758869 37 C 2.735009 3.790294 7.829609 1.533287 2.161404 38 H 3.042124 4.080868 8.168999 2.160947 2.509288 39 H 2.491071 4.047676 8.067743 2.161954 3.065442 40 C 4.176313 5.007917 8.848707 2.563833 2.799516 41 H 4.381673 5.130705 8.741360 2.788855 3.119810 42 H 4.717474 5.158489 8.836959 2.789370 2.577267 43 C 5.180071 6.329024 10.284909 3.938153 4.229964 44 H 5.343476 6.503780 10.542677 4.219593 4.416825 45 H 5.056737 6.486510 10.466250 4.222872 4.755688 46 C 6.582829 7.566770 11.366243 5.123248 5.248724 47 H 7.341021 8.475565 12.355341 6.051403 6.225646 48 H 6.756330 7.694376 11.330610 5.284689 5.471490 49 H 6.975187 7.709583 11.402632 5.282645 5.178315 36 37 38 39 40 36 H 0.000000 37 C 2.162234 0.000000 38 H 3.066215 1.097779 0.000000 39 H 2.515380 1.097778 1.755417 0.000000 40 C 2.793739 1.533172 2.158610 2.158016 0.000000 41 H 2.569353 2.160083 3.063556 2.510695 1.097872 42 H 3.112172 2.159955 2.510192 3.063045 1.097871 43 C 4.225573 2.566215 2.790678 2.788896 1.532976 44 H 4.749430 2.787572 2.562167 3.101686 2.157999 45 H 4.415356 2.792968 3.112371 2.566104 2.158152 46 C 5.244685 3.934813 4.217085 4.219239 2.559435 47 H 6.221711 4.743597 4.896651 4.897561 3.510472 48 H 5.175762 4.258861 4.779154 4.446647 2.826795 49 H 5.466439 4.255469 4.437763 4.778016 2.827320 41 42 43 44 45 41 H 0.000000 42 H 1.755416 0.000000 43 C 2.158506 2.158413 0.000000 44 H 3.061796 2.511221 1.096911 0.000000 45 H 2.507079 3.061832 1.096898 1.753953 0.000000 46 C 2.784788 2.779312 1.531721 2.160115 2.160360 47 H 3.788335 3.784798 2.183350 2.502590 2.502053 48 H 2.606413 3.138597 2.180344 3.077912 2.525474 49 H 3.148303 2.601124 2.180080 2.523975 3.077866 46 47 48 49 46 C 0.000000 47 H 1.093809 0.000000 48 H 1.094849 1.767203 0.000000 49 H 1.094832 1.767259 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8252026 0.1661997 0.1570056 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1509.1181546556 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603209518 A.U. after 10 cycles Convg = 0.5064D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000362202 0.000014298 0.000343410 2 6 -0.000067139 0.000319767 -0.000053327 3 6 -0.000223051 -0.000056622 -0.000162277 4 1 0.000172322 -0.000122322 0.000049636 5 1 0.000039381 0.000064522 0.000025164 6 6 0.000097139 0.000029553 -0.000003270 7 1 -0.000001735 0.000045510 0.000047262 8 6 0.000020081 -0.000143047 -0.000098540 9 1 -0.000035628 0.000035417 0.000014191 10 1 0.000011299 0.000012933 0.000020404 11 1 0.000014439 -0.000010583 -0.000020782 12 6 -0.000395594 -0.000363635 0.000063894 13 1 -0.000010682 0.000063737 -0.000056273 14 1 0.000038182 0.000112473 0.000010225 15 1 0.000705853 0.000146492 0.000399735 16 6 -0.000224285 -0.000373173 0.000286738 17 6 -0.000233545 -0.000212574 -0.000164990 18 1 0.000238700 0.000264694 0.000132246 19 1 0.000091082 -0.000001366 0.000036729 20 6 0.000025558 0.000110105 -0.000191892 21 1 -0.000015285 -0.000028885 0.000003194 22 1 -0.000053008 0.000015706 0.000034925 23 1 0.000008560 0.000024786 -0.000029864 24 6 0.000037811 0.000170045 -0.000009083 25 1 0.000026908 -0.000104184 -0.000050972 26 1 0.000001292 -0.000016884 0.000057462 27 1 0.000315340 0.000031121 0.000170923 28 8 0.000302178 0.000030751 -0.000665851 29 1 -0.000491491 -0.000068634 0.000034760 30 6 -0.000332795 0.000905540 0.001050267 31 1 0.000382913 -0.000349198 -0.000518386 32 8 -0.000745509 -0.000330960 -0.000601151 33 1 -0.000019686 -0.000040924 0.000025759 34 6 0.000051293 -0.000192919 -0.000055656 35 1 -0.000121667 0.000022176 -0.000081736 36 1 0.000014600 0.000040758 -0.000068104 37 6 -0.000063948 -0.000085663 0.000095841 38 1 0.000037067 -0.000004258 -0.000022344 39 1 -0.000007501 0.000029102 -0.000010164 40 6 0.000104021 0.000024942 -0.000065897 41 1 -0.000010560 0.000003738 0.000001138 42 1 0.000006155 -0.000017952 0.000005171 43 6 -0.000039981 0.000014748 0.000026330 44 1 0.000003956 0.000003178 -0.000006017 45 1 -0.000005159 0.000003150 -0.000005070 46 6 0.000002309 -0.000010241 0.000000221 47 1 -0.000012167 0.000006116 0.000000703 48 1 -0.000003038 -0.000010796 0.000000087 49 1 0.000002816 -0.000000540 0.000005230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050267 RMS 0.000215396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266623 RMS 0.000056058 Search for a local minimum. Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -7.10D-05 DEPred=-4.59D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.8262D+00 3.2913D-01 Trust test= 1.55D+00 RLast= 1.10D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00137 0.00193 0.00230 0.00247 0.00282 Eigenvalues --- 0.00329 0.00346 0.00378 0.00442 0.00659 Eigenvalues --- 0.00845 0.00954 0.01166 0.01418 0.01651 Eigenvalues --- 0.01957 0.02096 0.02285 0.02482 0.02621 Eigenvalues --- 0.02824 0.02987 0.03090 0.03139 0.03257 Eigenvalues --- 0.03404 0.03427 0.03441 0.03447 0.03539 Eigenvalues --- 0.03950 0.04095 0.04299 0.04437 0.04678 Eigenvalues --- 0.04789 0.04792 0.04800 0.04821 0.04906 Eigenvalues --- 0.05010 0.05104 0.05134 0.05245 0.05392 Eigenvalues --- 0.05449 0.05491 0.05608 0.05781 0.05786 Eigenvalues --- 0.05860 0.05949 0.06056 0.06128 0.06349 Eigenvalues --- 0.06612 0.07104 0.07326 0.07554 0.08075 Eigenvalues --- 0.08145 0.08438 0.08482 0.08520 0.08573 Eigenvalues --- 0.08990 0.09114 0.09821 0.10087 0.10432 Eigenvalues --- 0.11019 0.11250 0.11351 0.11412 0.12282 Eigenvalues --- 0.12311 0.12343 0.13148 0.14534 0.14971 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16052 0.16081 0.16115 0.16847 Eigenvalues --- 0.19812 0.21703 0.21900 0.21925 0.21971 Eigenvalues --- 0.22158 0.23019 0.23939 0.24314 0.25383 Eigenvalues --- 0.26242 0.26816 0.27278 0.27872 0.28033 Eigenvalues --- 0.28113 0.28514 0.28835 0.29154 0.29268 Eigenvalues --- 0.29315 0.29955 0.30793 0.31901 0.32310 Eigenvalues --- 0.33365 0.33924 0.33956 0.34029 0.34031 Eigenvalues --- 0.34058 0.34097 0.34142 0.34260 0.34260 Eigenvalues --- 0.34289 0.34306 0.34369 0.34380 0.34535 Eigenvalues --- 0.34610 0.34627 0.34734 0.34779 0.34903 Eigenvalues --- 0.34919 0.34960 0.35364 0.35450 0.36394 Eigenvalues --- 0.777681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.49121435D-06. DIIS coeffs: 1.99801 -0.77910 -0.63903 0.52199 -0.10187 Iteration 1 RMS(Cart)= 0.01765371 RMS(Int)= 0.00025258 Iteration 2 RMS(Cart)= 0.00027560 RMS(Int)= 0.00016378 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97105 -0.00009 -0.00112 0.00036 -0.00075 2.97030 R2 2.97026 -0.00015 -0.00244 0.00015 -0.00232 2.96794 R3 2.35369 0.00004 0.00100 -0.00021 0.00067 2.35436 R4 4.57002 0.00017 0.01609 0.00715 0.02331 4.59333 R5 4.97658 0.00000 0.00496 0.00133 0.00626 4.98284 R6 3.50220 -0.00007 -0.00761 -0.00322 -0.01088 3.49131 R7 2.90338 -0.00014 -0.00132 0.00069 -0.00078 2.90260 R8 2.91254 0.00010 0.00078 0.00024 0.00102 2.91356 R9 2.89183 0.00007 0.00134 0.00035 0.00190 2.89373 R10 2.06199 -0.00004 -0.00139 0.00104 -0.00055 2.06143 R11 2.06880 -0.00002 0.00028 -0.00020 0.00008 2.06888 R12 2.89215 -0.00003 0.00078 0.00007 0.00074 2.89289 R13 4.64953 0.00008 0.00409 0.00796 0.01217 4.66170 R14 2.06816 -0.00004 -0.00009 -0.00020 -0.00030 2.06786 R15 2.89229 -0.00002 0.00111 -0.00001 0.00100 2.89329 R16 2.06722 -0.00001 -0.00005 0.00001 -0.00004 2.06718 R17 2.06409 -0.00005 -0.00018 -0.00018 -0.00036 2.06374 R18 2.05391 0.00001 -0.00015 0.00024 0.00009 2.05400 R19 2.06123 0.00000 0.00022 -0.00016 0.00006 2.06129 R20 2.06470 -0.00005 -0.00031 -0.00009 -0.00040 2.06430 R21 2.06176 -0.00007 -0.00046 -0.00007 -0.00053 2.06123 R22 2.05333 0.00005 -0.00023 -0.00008 -0.00030 2.05303 R23 4.94295 0.00007 0.00616 0.00332 0.00926 4.95221 R24 4.50758 -0.00005 -0.00606 -0.00311 -0.00876 4.49882 R25 2.90241 -0.00001 -0.00218 0.00188 -0.00038 2.90203 R26 2.91201 0.00020 0.00068 0.00094 0.00162 2.91363 R27 2.89051 -0.00004 -0.00079 0.00080 -0.00017 2.89034 R28 2.06206 -0.00003 -0.00061 0.00072 0.00012 2.06219 R29 2.06856 0.00002 0.00032 0.00002 0.00034 2.06891 R30 4.63976 0.00010 0.00196 0.01105 0.01312 4.65288 R31 2.06388 -0.00003 -0.00013 -0.00009 -0.00022 2.06366 R32 2.05413 -0.00006 0.00024 -0.00037 -0.00013 2.05400 R33 2.06112 0.00000 0.00030 -0.00018 0.00011 2.06123 R34 2.06490 -0.00009 -0.00016 -0.00035 -0.00051 2.06439 R35 2.06162 -0.00003 -0.00051 0.00020 -0.00032 2.06131 R36 2.05162 0.00007 0.00044 -0.00042 0.00001 2.05163 R37 4.54327 -0.00008 -0.00047 -0.00262 -0.00295 4.54031 R38 3.72261 0.00022 0.01720 0.01742 0.03488 3.75749 R39 5.08987 0.00017 0.00748 0.01162 0.01916 5.10903 R40 4.81420 0.00007 -0.00516 0.00354 -0.00195 4.81225 R41 2.09816 0.00017 0.00087 0.00003 0.00113 2.09929 R42 2.08792 0.00012 -0.00032 0.00026 -0.00006 2.08786 R43 2.61637 0.00000 0.00352 0.00005 0.00334 2.61971 R44 2.90668 -0.00018 -0.00239 -0.00043 -0.00281 2.90386 R45 2.06778 0.00007 -0.00033 0.00051 0.00018 2.06796 R46 2.07233 -0.00005 -0.00092 0.00044 -0.00047 2.07185 R47 2.89749 0.00001 0.00153 -0.00086 0.00067 2.89816 R48 2.07450 0.00000 0.00017 0.00002 0.00020 2.07470 R49 2.07450 -0.00003 -0.00026 -0.00005 -0.00031 2.07419 R50 2.89728 -0.00004 -0.00026 -0.00034 -0.00060 2.89667 R51 2.07468 0.00000 0.00006 -0.00003 0.00003 2.07471 R52 2.07468 -0.00002 -0.00008 -0.00004 -0.00012 2.07456 R53 2.89691 0.00005 0.00002 0.00018 0.00021 2.89711 R54 2.07286 0.00000 0.00005 0.00001 0.00006 2.07292 R55 2.07284 0.00000 -0.00001 -0.00004 -0.00005 2.07278 R56 2.89453 0.00000 0.00009 -0.00019 -0.00010 2.89443 R57 2.06700 0.00001 -0.00005 0.00006 0.00001 2.06701 R58 2.06897 0.00000 0.00000 -0.00002 -0.00002 2.06895 R59 2.06893 0.00000 0.00005 -0.00007 -0.00002 2.06892 A1 2.06678 -0.00001 0.00126 -0.00085 0.00044 2.06722 A2 1.99616 -0.00001 -0.00055 -0.00134 -0.00194 1.99422 A3 2.03950 0.00004 -0.00128 0.00038 -0.00094 2.03856 A4 1.90005 0.00002 0.00014 0.00025 0.00030 1.90035 A5 1.71938 0.00001 0.00071 0.00060 0.00134 1.72071 A6 1.99724 -0.00003 -0.00106 -0.00099 -0.00224 1.99501 A7 2.11882 -0.00002 -0.00010 0.00030 0.00032 2.11914 A8 2.00922 -0.00002 -0.00103 0.00019 -0.00072 2.00850 A9 1.72570 -0.00001 -0.00021 0.00005 -0.00015 1.72555 A10 0.95668 0.00003 -0.00099 -0.00076 -0.00181 0.95487 A11 1.91020 0.00005 -0.00007 0.00104 0.00088 1.91107 A12 1.88937 -0.00001 0.00176 -0.00076 0.00109 1.89046 A13 1.89079 0.00002 -0.00038 -0.00071 -0.00109 1.88970 A14 1.95659 -0.00002 -0.00122 0.00128 0.00005 1.95664 A15 1.93642 -0.00007 0.00018 -0.00157 -0.00135 1.93507 A16 1.87866 0.00003 -0.00023 0.00067 0.00042 1.87908 A17 1.88990 0.00002 0.00102 0.00005 0.00094 1.89085 A18 1.86966 0.00004 0.00071 0.00039 0.00112 1.87077 A19 1.99197 -0.00001 0.00023 0.00088 0.00121 1.99318 A20 1.87536 -0.00003 -0.00020 -0.00072 -0.00089 1.87447 A21 1.90738 0.00001 -0.00146 0.00016 -0.00127 1.90611 A22 1.92569 -0.00003 -0.00029 -0.00084 -0.00117 1.92452 A23 1.78788 -0.00005 -0.00280 -0.00233 -0.00504 1.78284 A24 1.93281 0.00002 0.00048 0.00011 0.00063 1.93344 A25 1.93572 -0.00002 0.00040 0.00049 0.00080 1.93653 A26 1.90558 0.00000 -0.00043 -0.00048 -0.00089 1.90469 A27 1.93312 -0.00002 -0.00019 -0.00049 -0.00065 1.93248 A28 1.84882 0.00000 -0.00010 0.00007 -0.00004 1.84878 A29 1.90545 0.00002 -0.00021 0.00028 0.00009 1.90554 A30 1.88021 -0.00003 0.00043 -0.00079 -0.00036 1.87985 A31 1.98566 -0.00004 -0.00020 -0.00002 -0.00022 1.98544 A32 1.93421 0.00005 -0.00073 0.00072 -0.00001 1.93420 A33 1.87333 0.00002 0.00022 0.00011 0.00032 1.87365 A34 1.88533 -0.00001 0.00024 0.00003 0.00028 1.88560 A35 1.90155 0.00000 0.00010 -0.00008 0.00002 1.90157 A36 1.88387 -0.00006 0.00060 -0.00027 0.00033 1.88420 A37 1.94157 -0.00004 0.00091 -0.00089 0.00014 1.94171 A38 1.95129 0.00000 -0.00494 -0.00050 -0.00566 1.94563 A39 1.88502 0.00003 0.00099 0.00070 0.00165 1.88667 A40 1.89501 0.00004 0.00110 0.00037 0.00162 1.89663 A41 1.90526 0.00003 0.00152 0.00065 0.00216 1.90742 A42 2.03982 -0.00007 -0.00323 -0.00356 -0.00692 2.03290 A43 1.84561 -0.00005 0.00015 -0.00129 -0.00121 1.84440 A44 1.90831 0.00002 0.00037 0.00124 0.00151 1.90982 A45 1.88861 -0.00002 0.00061 -0.00082 -0.00014 1.88846 A46 1.88906 0.00006 0.00162 -0.00071 0.00098 1.89004 A47 1.95715 -0.00001 -0.00234 0.00107 -0.00123 1.95592 A48 1.93698 -0.00005 -0.00037 -0.00046 -0.00088 1.93610 A49 1.88187 -0.00001 0.00025 -0.00042 -0.00018 1.88169 A50 1.99064 -0.00002 -0.00073 0.00117 0.00050 1.99114 A51 1.90805 0.00002 0.00133 -0.00067 0.00069 1.90874 A52 1.92681 -0.00006 -0.00093 -0.00092 -0.00189 1.92491 A53 1.88989 0.00004 0.00196 0.00002 0.00188 1.89176 A54 1.86973 0.00006 -0.00104 0.00140 0.00038 1.87010 A55 1.87484 -0.00006 -0.00059 -0.00110 -0.00165 1.87319 A56 1.79325 -0.00009 -0.00450 -0.00308 -0.00756 1.78568 A57 1.87963 0.00000 0.00055 -0.00031 0.00025 1.87987 A58 1.98565 -0.00003 -0.00074 -0.00009 -0.00083 1.98482 A59 1.93393 0.00006 0.00019 0.00047 0.00066 1.93459 A60 1.87295 0.00001 0.00024 0.00014 0.00038 1.87334 A61 1.88644 -0.00003 -0.00037 -0.00004 -0.00041 1.88604 A62 1.90175 -0.00001 0.00014 -0.00019 -0.00005 1.90170 A63 1.88664 -0.00006 -0.00018 -0.00039 -0.00065 1.88599 A64 1.94060 0.00001 0.00005 0.00041 0.00054 1.94115 A65 1.94087 0.00001 -0.00277 0.00091 -0.00188 1.93900 A66 1.88681 0.00002 0.00055 0.00008 0.00063 1.88744 A67 1.89885 0.00006 0.00215 -0.00045 0.00179 1.90064 A68 1.90871 -0.00003 0.00035 -0.00060 -0.00033 1.90837 A69 1.83878 -0.00006 -0.00191 -0.00220 -0.00409 1.83469 A70 0.89825 0.00003 0.00150 -0.00113 0.00041 0.89866 A71 1.11531 0.00001 -0.00182 -0.00022 -0.00200 1.11331 A72 2.05316 -0.00026 -0.00599 -0.00184 -0.00786 2.04530 A73 2.31526 0.00002 -0.00160 0.00076 0.00029 2.31555 A74 1.28280 0.00003 -0.00019 0.00068 0.00047 1.28326 A75 1.63054 0.00010 0.00286 0.00408 0.00681 1.63735 A76 0.95349 -0.00027 -0.00375 -0.00128 -0.00528 0.94821 A77 2.72138 -0.00003 -0.00253 -0.00238 -0.00487 2.71651 A78 2.03640 -0.00021 -0.00388 -0.00095 -0.00473 2.03167 A79 2.26393 0.00000 0.00048 0.00111 0.00218 2.26611 A80 1.84695 -0.00007 -0.00421 -0.00030 -0.00430 1.84266 A81 1.89116 0.00005 0.00156 0.00102 0.00240 1.89355 A82 1.90327 -0.00009 0.00097 -0.00155 -0.00095 1.90232 A83 1.93331 -0.00021 -0.00426 -0.00132 -0.00571 1.92760 A84 1.90173 0.00024 0.00569 0.00084 0.00641 1.90814 A85 1.98232 0.00006 -0.00037 0.00118 0.00169 1.98401 A86 1.41959 -0.00002 0.00011 0.00010 0.00018 1.41977 A87 1.41090 0.00005 0.00234 0.00187 0.00409 1.41500 A88 1.41763 0.00000 0.00133 0.00004 0.00146 1.41910 A89 1.40515 0.00005 0.00175 0.00215 0.00389 1.40904 A90 1.05796 -0.00006 -0.00358 -0.00332 -0.00707 1.05088 A91 1.11492 0.00000 0.00103 -0.00055 0.00045 1.11537 A92 2.13851 -0.00001 -0.00099 -0.00143 -0.00266 2.13585 A93 1.82586 -0.00003 0.00087 -0.00092 -0.00013 1.82573 A94 2.46636 0.00000 -0.00051 -0.00104 -0.00198 2.46438 A95 2.15471 -0.00004 -0.00169 -0.00333 -0.00525 2.14946 A96 2.79604 0.00012 0.00612 0.00570 0.01128 2.80733 A97 1.39835 0.00007 0.00411 0.00319 0.00724 1.40559 A98 1.04154 -0.00001 -0.00219 -0.00141 -0.00381 1.03773 A99 1.82421 0.00000 0.00164 -0.00074 0.00088 1.82510 A100 2.67195 -0.00001 -0.00259 0.00048 -0.00235 2.66960 A101 1.40111 0.00006 0.00223 0.00296 0.00514 1.40626 A102 1.67826 0.00001 0.00184 0.00241 0.00441 1.68268 A103 1.91433 0.00001 -0.00018 -0.00037 -0.00055 1.91378 A104 1.90038 0.00001 -0.00075 0.00133 0.00058 1.90096 A105 1.95956 -0.00002 0.00226 -0.00185 0.00041 1.95997 A106 1.86404 0.00000 0.00097 0.00012 0.00109 1.86513 A107 1.91217 -0.00002 -0.00254 0.00042 -0.00213 1.91005 A108 1.91086 0.00001 0.00019 0.00046 0.00065 1.91151 A109 1.90795 -0.00002 -0.00098 0.00031 -0.00066 1.90728 A110 1.90932 0.00004 0.00019 0.00014 0.00033 1.90965 A111 1.98023 -0.00007 -0.00035 -0.00087 -0.00123 1.97900 A112 1.85303 -0.00001 -0.00005 0.00022 0.00016 1.85319 A113 1.90491 0.00004 0.00038 0.00014 0.00052 1.90543 A114 1.90410 0.00002 0.00083 0.00013 0.00097 1.90507 A115 1.90681 0.00000 0.00045 -0.00037 0.00008 1.90689 A116 1.90664 0.00000 -0.00025 0.00043 0.00018 1.90682 A117 1.98338 0.00001 -0.00018 -0.00016 -0.00034 1.98303 A118 1.85280 0.00000 0.00010 -0.00002 0.00007 1.85288 A119 1.90490 0.00000 -0.00016 0.00026 0.00010 1.90500 A120 1.90478 -0.00001 0.00006 -0.00012 -0.00006 1.90472 A121 1.90518 -0.00002 -0.00078 0.00037 -0.00041 1.90477 A122 1.90540 0.00000 0.00036 -0.00021 0.00015 1.90555 A123 1.97675 0.00003 0.00014 0.00004 0.00018 1.97693 A124 1.85293 0.00000 -0.00008 0.00003 -0.00005 1.85288 A125 1.90956 0.00000 0.00025 -0.00001 0.00024 1.90981 A126 1.90991 -0.00002 0.00009 -0.00022 -0.00013 1.90978 A127 1.94487 0.00001 -0.00024 0.00012 -0.00012 1.94475 A128 1.93957 -0.00001 0.00003 -0.00008 -0.00005 1.93952 A129 1.93922 0.00000 0.00029 -0.00012 0.00017 1.93939 A130 1.87959 0.00000 -0.00018 0.00006 -0.00012 1.87947 A131 1.87970 -0.00001 0.00000 0.00001 0.00002 1.87971 A132 1.87794 0.00000 0.00010 0.00001 0.00011 1.87805 D1 0.77682 -0.00001 -0.00085 -0.00072 -0.00160 0.77522 D2 -1.36043 -0.00002 -0.00042 -0.00244 -0.00289 -1.36332 D3 2.89030 -0.00006 -0.00090 -0.00245 -0.00338 2.88692 D4 -3.07002 -0.00009 -0.00214 -0.00542 -0.00756 -3.07759 D5 1.07591 -0.00009 -0.00171 -0.00715 -0.00885 1.06706 D6 -0.95654 -0.00013 -0.00219 -0.00715 -0.00935 -0.96589 D7 -2.01070 -0.00004 -0.00092 -0.00027 -0.00114 -2.01184 D8 2.13524 -0.00005 -0.00049 -0.00200 -0.00243 2.13280 D9 0.10278 -0.00009 -0.00097 -0.00200 -0.00293 0.09986 D10 -1.56234 0.00000 -0.00086 -0.00043 -0.00128 -1.56362 D11 2.58359 0.00000 -0.00043 -0.00216 -0.00257 2.58102 D12 0.55114 -0.00005 -0.00091 -0.00216 -0.00306 0.54808 D13 -1.05531 -0.00001 -0.00147 -0.00088 -0.00235 -1.05766 D14 3.09062 -0.00001 -0.00104 -0.00261 -0.00364 3.08698 D15 1.05817 -0.00005 -0.00152 -0.00262 -0.00413 1.05403 D16 -0.78082 0.00003 -0.00061 0.00178 0.00119 -0.77963 D17 1.35547 0.00002 -0.00287 0.00334 0.00052 1.35599 D18 -2.89280 0.00003 -0.00136 0.00203 0.00076 -2.89204 D19 3.06644 0.00009 0.00050 0.00662 0.00704 3.07348 D20 -1.08045 0.00008 -0.00176 0.00819 0.00638 -1.07408 D21 0.95446 0.00010 -0.00025 0.00688 0.00661 0.96107 D22 1.98992 0.00007 -0.00078 0.00132 0.00045 1.99037 D23 -2.15697 0.00006 -0.00304 0.00288 -0.00022 -2.15718 D24 -0.12205 0.00008 -0.00153 0.00157 0.00002 -0.12204 D25 1.51044 0.00003 -0.00005 0.00146 0.00133 1.51177 D26 -2.63645 0.00002 -0.00232 0.00302 0.00067 -2.63578 D27 -0.60154 0.00004 -0.00080 0.00171 0.00090 -0.60063 D28 1.04767 0.00004 0.00053 0.00226 0.00280 1.05047 D29 -3.09922 0.00003 -0.00173 0.00382 0.00213 -3.09709 D30 -1.06431 0.00004 -0.00022 0.00251 0.00237 -1.06194 D31 -0.12069 0.00005 0.00412 0.00303 0.00711 -0.11358 D32 -0.29951 0.00003 0.00323 0.00126 0.00451 -0.29499 D33 2.64740 0.00003 -0.00340 -0.00051 -0.00331 2.64409 D34 -2.48904 0.00005 0.00302 0.00384 0.00685 -2.48219 D35 -2.66785 0.00004 0.00213 0.00206 0.00426 -2.66360 D36 0.27906 0.00004 -0.00450 0.00029 -0.00357 0.27549 D37 0.49011 -0.00003 0.00070 -0.00047 0.00019 0.49029 D38 -0.58213 0.00003 0.00463 0.00308 0.00774 -0.57439 D39 1.61964 -0.00003 0.00154 -0.00104 0.00049 1.62013 D40 2.67587 -0.00005 -0.00109 -0.00266 -0.00385 2.67201 D41 -1.61634 -0.00002 -0.00081 0.00025 -0.00059 -1.61694 D42 -2.68858 0.00004 0.00312 0.00379 0.00696 -2.68162 D43 -0.48682 -0.00002 0.00003 -0.00033 -0.00029 -0.48710 D44 0.56942 -0.00004 -0.00260 -0.00195 -0.00463 0.56478 D45 2.53142 0.00001 -0.00113 -0.00029 -0.00159 2.52983 D46 1.45918 0.00007 0.00280 0.00326 0.00597 1.46514 D47 -2.62224 0.00001 -0.00029 -0.00086 -0.00128 -2.62353 D48 -1.56601 -0.00001 -0.00292 -0.00248 -0.00563 -1.57164 D49 1.26428 0.00002 0.00123 0.00134 0.00256 1.26684 D50 -3.00111 0.00002 0.00187 0.00073 0.00257 -2.99854 D51 -0.86410 0.00000 0.00218 0.00050 0.00269 -0.86142 D52 -2.92230 0.00004 0.00262 0.00191 0.00456 -2.91775 D53 -0.90451 0.00004 0.00325 0.00130 0.00457 -0.89994 D54 1.23250 0.00001 0.00357 0.00108 0.00468 1.23718 D55 -0.82132 0.00001 0.00162 0.00254 0.00419 -0.81713 D56 1.19647 0.00001 0.00225 0.00193 0.00420 1.20067 D57 -2.94970 -0.00001 0.00257 0.00170 0.00431 -2.94539 D58 -2.89507 0.00000 0.00182 -0.00387 -0.00208 -2.89715 D59 1.31371 0.00001 0.00138 -0.00346 -0.00211 1.31161 D60 -0.83604 0.00000 0.00196 -0.00390 -0.00196 -0.83801 D61 1.27943 -0.00004 0.00149 -0.00546 -0.00393 1.27549 D62 -0.79497 -0.00003 0.00105 -0.00505 -0.00396 -0.79893 D63 -2.94473 -0.00004 0.00163 -0.00549 -0.00382 -2.94855 D64 -0.85478 0.00003 0.00219 -0.00475 -0.00257 -0.85735 D65 -2.92918 0.00005 0.00175 -0.00434 -0.00260 -2.93177 D66 1.20425 0.00003 0.00233 -0.00478 -0.00246 1.20180 D67 3.12246 -0.00003 -0.00630 -0.00366 -0.00983 3.11263 D68 1.05737 -0.00001 -0.00838 -0.00383 -0.01212 1.04525 D69 -1.07771 -0.00001 -0.00750 -0.00367 -0.01099 -1.08870 D70 -1.06354 0.00000 -0.00650 -0.00379 -0.01026 -1.07380 D71 -3.12863 0.00002 -0.00858 -0.00396 -0.01255 -3.14118 D72 1.01947 0.00001 -0.00770 -0.00380 -0.01142 1.00806 D73 1.08309 -0.00005 -0.00805 -0.00275 -0.01076 1.07233 D74 -0.98200 -0.00002 -0.01013 -0.00292 -0.01305 -0.99505 D75 -3.11708 -0.00003 -0.00925 -0.00277 -0.01192 -3.12900 D76 -0.65608 0.00000 0.00004 -0.00014 -0.00004 -0.65612 D77 -2.67015 -0.00004 -0.00119 -0.00025 -0.00137 -2.67152 D78 1.52338 0.00002 0.00009 0.00109 0.00126 1.52463 D79 -1.15174 0.00001 -0.00184 -0.00234 -0.00422 -1.15596 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-1.16237 -0.00013 -0.01456 -0.00892 -0.02401 -1.18637 D117 0.45735 -0.00019 -0.02442 -0.01807 -0.04211 0.41524 D118 0.59952 -0.00009 -0.01024 -0.00760 -0.01811 0.58142 D119 0.87260 -0.00001 0.00018 -0.00252 -0.00231 0.87029 D120 -1.25575 -0.00006 -0.00247 -0.00246 -0.00491 -1.26065 D121 3.01022 -0.00005 -0.00223 -0.00191 -0.00411 3.00611 D122 -1.22212 0.00000 0.00067 -0.00302 -0.00236 -1.22448 D123 2.93272 -0.00005 -0.00198 -0.00296 -0.00496 2.92776 D124 0.91550 -0.00003 -0.00174 -0.00241 -0.00416 0.91134 D125 2.95520 0.00005 0.00221 -0.00289 -0.00067 2.95453 D126 0.82685 0.00000 -0.00044 -0.00283 -0.00327 0.82358 D127 -1.19036 0.00002 -0.00021 -0.00228 -0.00248 -1.19284 D128 2.90063 0.00002 0.00025 0.00301 0.00331 2.90394 D129 -1.30903 0.00001 0.00047 0.00293 0.00345 -1.30558 D130 0.84076 0.00002 0.00026 0.00298 0.00328 0.84404 D131 -1.27640 0.00003 -0.00035 0.00469 0.00433 -1.27207 D132 0.79713 0.00002 -0.00012 0.00460 0.00447 0.80160 D133 2.94692 0.00003 -0.00034 0.00465 0.00430 2.95122 D134 0.86107 -0.00004 -0.00213 0.00450 0.00233 0.86339 D135 2.93459 -0.00005 -0.00191 0.00442 0.00247 2.93706 D136 -1.19880 -0.00004 -0.00212 0.00447 0.00230 -1.19651 D137 -3.08686 0.00004 0.00531 0.00214 0.00733 -3.07952 D138 -1.01844 0.00003 0.00589 0.00224 0.00802 -1.01042 D139 1.11304 0.00000 0.00444 0.00239 0.00665 1.11969 D140 1.10223 0.00000 0.00407 0.00133 0.00538 1.10761 D141 -3.11254 -0.00001 0.00464 0.00144 0.00607 -3.10647 D142 -0.98107 -0.00004 0.00320 0.00159 0.00470 -0.97636 D143 -1.04759 0.00005 0.00703 0.00058 0.00759 -1.04001 D144 1.02083 0.00004 0.00760 0.00068 0.00827 1.02910 D145 -3.13088 0.00001 0.00616 0.00083 0.00691 -3.12398 D146 -1.52093 -0.00004 -0.00062 -0.00135 -0.00204 -1.52297 D147 0.65730 -0.00002 0.00062 -0.00031 0.00027 0.65757 D148 2.67118 0.00004 0.00009 0.00077 0.00081 2.67199 D149 -0.09007 0.00002 -0.00009 0.00007 -0.00006 -0.09013 D150 1.38653 -0.00001 -0.00083 0.00022 -0.00061 1.38592 D151 1.18117 0.00010 0.00415 0.00367 0.00802 1.18919 D152 -1.55770 -0.00004 -0.00155 -0.00253 -0.00411 -1.56180 D153 -0.34829 0.00003 -0.00106 0.00103 -0.00015 -0.34844 D154 -2.05696 -0.00007 -0.01330 -0.00570 -0.01893 -2.07588 D155 -0.50640 0.00001 -0.00414 -0.00388 -0.00818 -0.51458 D156 -2.58239 0.00005 -0.00357 -0.00367 -0.00738 -2.58977 D157 1.64347 0.00001 -0.00568 -0.00316 -0.00899 1.63448 D158 -0.07737 0.00003 0.00508 0.00388 0.00908 -0.06829 D159 1.20156 0.00004 0.00655 0.00606 0.01303 1.21459 D160 -0.42272 0.00015 0.01867 0.01573 0.03395 -0.38877 D161 1.41192 0.00001 0.00588 0.00287 0.00899 1.42092 D162 -0.56483 0.00005 0.00448 0.00527 0.00990 -0.55493 D163 -1.94937 0.00000 -0.00002 0.00172 0.00177 -1.94760 D164 2.50492 0.00002 -0.00145 -0.00001 -0.00176 2.50315 D165 1.52864 0.00004 0.00111 0.00191 0.00286 1.53150 D166 -2.62167 0.00002 -0.00013 -0.00087 -0.00116 -2.62282 D167 -1.66167 0.00003 -0.00230 -0.00085 -0.00346 -1.66513 D168 -1.84516 -0.00002 -0.00453 -0.00362 -0.00817 -1.85333 D169 1.73770 0.00006 0.01412 0.00462 0.01858 1.75628 D170 1.30903 0.00004 0.00483 0.00223 0.00700 1.31603 D171 0.17356 -0.00019 -0.01100 -0.00411 -0.01508 0.15847 D172 -2.52677 -0.00011 0.00765 0.00413 0.01167 -2.51510 D173 -2.95545 -0.00012 -0.00164 0.00174 0.00009 -2.95536 D174 2.32038 0.00002 -0.00655 -0.00315 -0.00979 2.31059 D175 -0.37995 0.00010 0.01210 0.00509 0.01696 -0.36299 D176 -0.80863 0.00008 0.00281 0.00270 0.00538 -0.80325 D177 0.26109 0.00005 0.03287 0.01033 0.04330 0.30439 D178 -1.77291 0.00003 0.03222 0.00964 0.04197 -1.73094 D179 2.39138 0.00002 0.03103 0.00934 0.04048 2.43186 D180 2.47001 0.00008 0.01849 0.00546 0.02351 2.49353 D181 0.43601 0.00006 0.01784 0.00477 0.02218 0.45819 D182 -1.68288 0.00005 0.01665 0.00448 0.02069 -1.66219 D183 -0.36643 0.00004 0.03387 0.01078 0.04398 -0.32245 D184 -2.40043 0.00003 0.03322 0.01009 0.04265 -2.35778 D185 1.76386 0.00002 0.03203 0.00980 0.04116 1.80502 D186 -1.05448 0.00001 0.02468 0.00770 0.03263 -1.02185 D187 -3.08848 -0.00001 0.02403 0.00702 0.03130 -3.05718 D188 1.07581 -0.00002 0.02284 0.00672 0.02981 1.10562 D189 -3.06273 0.00001 0.02611 0.00844 0.03478 -3.02795 D190 1.18646 -0.00001 0.02547 0.00775 0.03345 1.21990 D191 -0.93244 -0.00002 0.02427 0.00746 0.03196 -0.90048 D192 1.05639 0.00005 0.02695 0.00869 0.03614 1.09253 D193 -0.97761 0.00003 0.02631 0.00800 0.03481 -0.94280 D194 -3.09650 0.00002 0.02511 0.00770 0.03332 -3.06318 D195 -1.02674 0.00001 0.00700 0.00248 0.00948 -1.01725 D196 0.99553 0.00001 0.00649 0.00300 0.00949 1.00502 D197 3.12597 0.00002 0.00746 0.00267 0.01013 3.13610 D198 1.10478 0.00000 0.00651 0.00105 0.00756 1.11234 D199 3.12704 0.00000 0.00601 0.00156 0.00757 3.13461 D200 -1.02570 0.00001 0.00697 0.00124 0.00821 -1.01749 D201 -3.13961 0.00001 0.00632 0.00170 0.00802 -3.13159 D202 -1.11735 0.00000 0.00582 0.00221 0.00803 -1.10932 D203 1.01309 0.00001 0.00679 0.00189 0.00867 1.02177 D204 -1.00917 -0.00002 -0.00424 -0.00021 -0.00446 -1.01363 D205 1.01069 -0.00002 -0.00402 -0.00021 -0.00423 1.00646 D206 -3.14098 -0.00002 -0.00425 -0.00016 -0.00440 3.13780 D207 -3.14134 0.00002 -0.00302 -0.00012 -0.00315 3.13869 D208 -1.12148 0.00002 -0.00280 -0.00012 -0.00292 -1.12440 D209 1.01004 0.00001 -0.00303 -0.00007 -0.00309 1.00694 D210 1.12417 -0.00001 -0.00363 -0.00053 -0.00416 1.12000 D211 -3.13915 -0.00001 -0.00341 -0.00053 -0.00394 3.14010 D212 -1.00764 -0.00001 -0.00363 -0.00048 -0.00411 -1.01175 D213 -1.00332 0.00000 -0.00260 -0.00192 -0.00452 -1.00784 D214 1.01511 -0.00001 -0.00293 -0.00180 -0.00473 1.01038 D215 -3.13540 -0.00001 -0.00245 -0.00221 -0.00466 -3.14005 D216 -3.13618 0.00000 -0.00294 -0.00152 -0.00446 -3.14064 D217 -1.11776 -0.00001 -0.00327 -0.00140 -0.00466 -1.12242 D218 1.01493 -0.00001 -0.00279 -0.00180 -0.00460 1.01033 D219 1.12923 0.00000 -0.00300 -0.00157 -0.00457 1.12466 D220 -3.13553 -0.00001 -0.00333 -0.00144 -0.00477 -3.14030 D221 -1.00285 -0.00001 -0.00285 -0.00185 -0.00470 -1.00755 D222 -3.14069 -0.00001 -0.00213 -0.00113 -0.00327 3.13923 D223 -1.04430 -0.00001 -0.00250 -0.00103 -0.00353 -1.04784 D224 1.04621 -0.00001 -0.00217 -0.00115 -0.00331 1.04289 D225 1.01286 0.00000 -0.00141 -0.00163 -0.00304 1.00982 D226 3.10925 0.00000 -0.00178 -0.00152 -0.00331 3.10594 D227 -1.08343 0.00000 -0.00144 -0.00164 -0.00309 -1.08651 D228 -1.01052 0.00000 -0.00150 -0.00154 -0.00304 -1.01356 D229 1.08587 0.00000 -0.00188 -0.00143 -0.00331 1.08255 D230 -3.10681 0.00000 -0.00154 -0.00155 -0.00309 -3.10990 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.088180 0.001800 NO RMS Displacement 0.017635 0.001200 NO Predicted change in Energy=-4.989783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455148 -0.027840 -0.340931 2 6 0 2.588104 -1.117339 -0.341715 3 6 0 3.755548 -0.643537 0.536833 4 1 0 3.447456 -0.708447 1.581270 5 1 0 4.577123 -1.352744 0.393178 6 6 0 4.227246 0.781931 0.238428 7 1 0 4.668809 0.843506 -0.760896 8 6 0 3.022401 -1.363667 -1.800421 9 1 0 3.614348 -2.281188 -1.820328 10 1 0 3.640113 -0.570335 -2.213304 11 1 0 2.153934 -1.507992 -2.444430 12 6 0 1.997486 -2.424533 0.194273 13 1 0 2.780641 -3.185471 0.163590 14 1 0 1.167844 -2.766969 -0.425550 15 1 0 1.657850 -2.316229 1.220535 16 6 0 1.865901 1.478601 -0.510008 17 6 0 3.076651 1.781359 0.384838 18 1 0 2.741689 1.797873 1.423289 19 1 0 3.417354 2.791631 0.136046 20 6 0 2.169786 1.730549 -2.000445 21 1 0 2.213577 2.811067 -2.152490 22 1 0 3.120570 1.318542 -2.328581 23 1 0 1.374257 1.332204 -2.631479 24 6 0 0.669147 2.348827 -0.122886 25 1 0 0.937179 3.392528 -0.302450 26 1 0 -0.204213 2.112762 -0.732273 27 1 0 0.419427 2.225430 0.926449 28 8 0 0.430945 -0.353912 -0.970917 29 1 0 -0.670068 -0.657384 0.656755 30 6 0 -0.198929 -0.518243 1.653128 31 1 0 -0.159331 -1.525315 2.105819 32 8 0 1.081368 -0.019740 1.468369 33 1 0 5.026049 1.048741 0.936532 34 6 0 -1.096856 0.389008 2.508663 35 1 0 -1.233742 1.351186 2.005665 36 1 0 -0.590613 0.596035 3.458876 37 6 0 -2.467110 -0.242006 2.784854 38 1 0 -2.966094 -0.457026 1.830847 39 1 0 -2.329150 -1.210329 3.282929 40 6 0 -3.381026 0.639510 3.643533 41 1 0 -2.884550 0.852942 4.599210 42 1 0 -3.518902 1.609140 3.147562 43 6 0 -4.754327 0.015985 3.918507 44 1 0 -5.249773 -0.198074 2.963520 45 1 0 -4.617509 -0.952327 4.415275 46 6 0 -5.661598 0.904231 4.775175 47 1 0 -6.632632 0.432254 4.950552 48 1 0 -5.208655 1.105894 5.751314 49 1 0 -5.843026 1.868178 4.288832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.571813 0.000000 3 C 2.537990 1.535988 0.000000 4 H 2.850855 2.145588 1.090863 0.000000 5 H 3.470017 2.133467 1.094805 1.761484 0.000000 6 C 2.945490 2.574991 1.530851 2.152330 2.168686 7 H 3.356074 2.889630 2.174728 3.063658 2.482702 8 C 2.524049 1.541790 2.553203 3.470708 2.688709 9 H 3.453742 2.143366 2.873681 3.751298 2.586224 10 H 2.928166 2.215578 2.753532 3.801971 2.878177 11 H 2.665306 2.182321 3.492904 4.303339 3.734698 12 C 2.514897 1.531296 2.525881 2.640288 2.800504 13 H 3.461517 2.137656 2.747941 2.930888 2.576615 14 H 2.755454 2.178404 3.483009 3.668987 3.780679 15 H 2.777766 2.177919 2.768697 2.432649 3.183548 16 C 1.570564 2.699778 3.028219 3.414372 4.022808 17 C 2.535590 3.028037 2.522721 2.787127 3.474779 18 H 2.846206 3.411347 2.788224 2.608583 3.788975 19 H 3.468022 4.024420 3.474965 3.786836 4.311267 20 C 2.521235 3.322174 3.819516 4.517723 4.586001 21 H 3.452007 4.341837 4.641596 5.277347 5.422554 22 H 2.921837 3.188209 3.530375 4.416161 4.082315 23 H 2.665122 3.566049 4.428577 5.119538 5.159055 24 C 2.512745 3.967945 4.349177 4.468789 5.407424 25 H 3.459580 4.802707 4.993738 5.164096 6.020855 26 H 2.736568 4.287554 4.988739 5.162014 6.011451 27 H 2.784994 4.181566 4.417292 4.266777 5.511274 28 O 1.245871 2.373194 3.661990 3.967202 4.477634 29 H 2.430688 3.438631 4.427262 4.220348 5.299624 30 C 2.636804 3.479349 4.110925 3.652050 5.009445 31 H 3.291741 3.702062 4.308773 3.735149 5.039535 32 O 1.847524 2.598342 2.899676 2.466868 3.892716 33 H 3.942369 3.502770 2.153541 2.448541 2.502778 34 C 3.847944 4.896189 5.338547 4.766051 6.301033 35 H 3.826010 5.119600 5.570404 5.131843 6.608896 36 H 4.360377 5.242555 5.381820 4.640375 6.316782 37 C 5.020011 6.008063 6.628446 6.053782 7.521640 38 H 4.944512 6.000429 6.847608 6.423327 7.731063 39 H 5.371364 6.109507 6.699690 6.042906 7.487827 40 C 6.301578 7.389129 7.888503 7.259345 8.824172 41 H 6.634285 7.631820 7.926743 7.186111 8.844903 42 H 6.292095 7.543491 8.050346 7.506972 9.050138 43 C 7.530093 8.564181 9.180885 8.559014 10.068630 44 H 7.476920 8.555812 9.337186 8.821161 10.222905 45 H 7.768741 8.635799 9.232862 8.551884 10.043847 46 C 8.814270 9.915991 10.442306 9.786553 11.363416 47 H 9.675932 10.743895 11.338100 10.689314 12.231700 48 H 9.099840 10.141855 10.517046 9.778005 11.424359 49 H 8.848329 10.071704 10.607489 10.014137 11.581449 6 7 8 9 10 6 C 0.000000 7 H 1.094266 0.000000 8 C 3.195644 2.943277 0.000000 9 H 3.741232 3.463812 1.092082 0.000000 10 H 2.860828 2.273027 1.086929 1.755594 0.000000 11 H 4.091466 3.832548 1.090786 1.766393 1.772385 12 C 3.905789 4.327631 2.480865 2.587162 3.454374 13 H 4.223570 4.544503 2.689750 2.334250 3.636928 14 H 4.732388 5.040312 2.701649 2.857756 3.759439 15 H 4.143057 4.793315 3.448992 3.616070 4.332293 16 C 2.573218 2.884889 3.328835 4.348565 3.201122 17 C 1.531065 2.174222 3.830077 4.653618 3.549408 18 H 2.154742 3.065171 4.523985 5.284063 4.431748 19 H 2.169170 2.483110 4.601346 5.440560 4.107540 20 C 3.185211 2.927191 3.215764 4.267697 2.738840 21 H 3.726760 3.440348 4.266913 5.291838 3.670502 22 H 2.846439 2.253961 2.735477 3.668814 1.962415 23 H 4.083957 3.819945 3.267225 4.328115 2.988082 24 C 3.904584 4.320920 4.704736 5.743915 4.660258 25 H 4.234655 4.542328 5.404947 6.454629 5.163478 26 H 4.727705 5.035690 4.861845 5.922167 4.916432 27 H 4.129957 4.776410 5.205084 6.169433 5.295958 28 O 4.143012 4.408788 2.902296 3.817060 3.448061 29 H 5.121553 5.724161 4.491200 5.208541 5.179042 30 C 4.825231 5.601495 4.797782 5.451051 5.448877 31 H 5.296469 6.094284 5.040660 5.497875 5.831174 32 O 3.471596 4.310980 4.032212 4.727120 4.517195 33 H 1.093903 1.746712 4.162358 4.547703 3.803116 34 C 5.801243 6.643755 6.213562 6.932933 6.756937 35 H 5.767977 6.538479 6.322299 7.164938 6.726545 36 H 5.798069 6.747536 6.674916 7.336900 7.171687 37 C 7.235132 8.041892 7.240000 7.896208 7.898580 38 H 7.470941 8.167023 7.061882 7.743440 7.746611 39 H 7.498294 8.339196 7.382619 7.906652 8.139427 40 C 8.336715 9.178260 8.640210 9.344491 9.222942 41 H 8.342607 9.261968 8.986695 9.657583 9.539774 42 H 8.315656 9.104990 8.724033 9.523541 9.205460 43 C 9.736442 10.553535 9.751260 10.404131 10.411988 44 H 9.909612 10.645864 9.616787 10.285776 10.294083 45 H 9.933951 10.782090 9.857601 10.412112 10.595863 46 C 10.880544 11.720455 11.126259 11.819083 11.727532 47 H 11.843282 12.669347 11.917241 12.578083 12.564049 48 H 10.933119 11.833936 11.440180 12.109809 12.022712 49 H 10.908532 11.706767 11.230299 11.999208 11.753895 11 12 13 14 15 11 H 0.000000 12 C 2.797727 0.000000 13 H 3.163615 1.092382 0.000000 14 H 2.575514 1.090756 1.767298 0.000000 15 H 3.785672 1.086414 1.770134 1.775632 0.000000 16 C 3.569970 3.968347 4.800421 4.303403 4.175979 17 C 4.435763 4.346313 4.980559 4.998756 4.416063 18 H 5.121860 4.460160 5.140240 5.170394 4.259301 19 H 5.171251 5.406272 6.010982 6.022766 5.510191 20 C 3.268872 4.702253 5.405871 4.869481 5.197423 21 H 4.329325 5.741558 6.453235 5.932146 6.162409 22 H 2.989499 4.651529 5.158740 4.911829 5.286524 23 H 2.951203 4.741979 5.495426 4.659608 5.313144 24 C 4.740170 4.964881 5.930339 5.148948 4.954297 25 H 5.484858 5.933732 6.847307 6.165043 5.952206 26 H 4.647816 5.127671 6.146803 5.078227 5.186203 27 H 5.320693 4.964726 5.952741 5.226095 4.716656 28 O 2.543979 2.845907 3.850441 2.581334 3.187231 29 H 4.279704 3.233040 4.306022 2.999942 2.913558 30 C 4.827583 3.253681 4.267396 3.353467 2.620595 31 H 5.104533 3.019016 3.895100 3.116236 2.170580 32 O 4.321492 2.871519 3.822542 3.337915 2.380675 33 H 5.120238 4.667631 4.854673 5.594699 4.769533 34 C 6.220883 4.779892 5.771590 4.868127 4.070134 35 H 6.281289 5.289426 6.331648 5.351413 4.735785 36 H 6.841673 5.145845 6.043513 5.430537 4.306627 37 C 7.092403 5.604209 6.563071 5.467634 4.874915 38 H 6.752571 5.584496 6.576407 5.245628 5.020954 39 H 7.279374 5.452877 6.304080 5.329626 4.623057 40 C 8.503578 7.086194 8.044042 6.989546 6.324364 41 H 8.976257 7.347080 8.250932 7.400936 6.487872 42 H 8.553827 7.444660 8.460297 7.340507 6.776482 43 C 9.514911 8.087831 9.006911 7.854156 7.337185 44 H 9.261570 8.071469 9.013972 7.698754 7.432350 45 H 9.654882 7.983884 8.820226 7.758661 7.172637 46 C 10.909814 9.525067 10.452931 9.336301 8.751065 47 H 11.647062 10.259745 11.163004 9.999246 9.497330 48 H 11.323001 9.760794 10.652105 9.685683 8.909982 49 H 10.985750 9.831908 10.813169 9.636507 9.120682 16 17 18 19 20 16 C 0.000000 17 C 1.535685 0.000000 18 H 2.146294 1.091262 0.000000 19 H 2.132707 1.094817 1.760987 0.000000 20 C 1.541825 2.552364 3.471824 2.692009 0.000000 21 H 2.143383 2.871103 3.753886 2.585895 1.092041 22 H 2.215179 2.752957 3.801294 2.886599 1.086929 23 H 2.182609 3.492572 4.304400 3.736758 1.090756 24 C 1.529503 2.525051 2.643793 2.795669 2.481816 25 H 2.137457 2.765063 2.962660 2.589328 2.676691 26 H 2.176450 3.481643 3.663870 3.785576 2.718495 27 H 2.171048 2.747978 2.412998 3.151648 3.446065 28 O 2.372686 3.660221 3.962567 4.476432 2.903183 29 H 3.514955 4.478762 4.272698 5.373440 4.563738 30 C 3.595841 4.198352 3.750260 5.131696 4.900660 31 H 4.468515 4.936339 4.463781 5.942112 5.734704 32 O 2.602786 2.898129 2.462197 3.890465 4.034952 33 H 3.501970 2.154355 2.452842 2.503266 4.153184 34 C 4.367782 4.885431 4.230528 5.637376 5.727367 35 H 3.994075 4.625108 4.042616 5.215655 5.270373 36 H 4.750308 4.929861 4.085617 5.650278 6.221825 37 C 5.708905 6.370822 5.757305 7.130642 6.949162 38 H 5.707402 6.604248 6.150566 7.360335 6.770638 39 H 6.262202 6.824355 6.182310 7.677296 7.536792 40 C 6.744348 7.322876 6.615053 7.946827 7.991017 41 H 7.004452 7.359267 6.529466 7.961931 8.358944 42 H 6.510834 7.152875 6.496440 7.653702 7.673192 43 C 8.098050 8.770837 8.098857 9.422717 9.269145 44 H 8.093791 8.938517 8.379712 9.594375 9.132928 45 H 8.497201 9.105908 8.406746 9.843173 9.717337 46 C 9.215546 9.818421 9.091147 10.368759 10.388570 47 H 10.155670 10.813696 10.108630 11.390713 11.290903 48 H 9.454757 9.894525 9.078470 10.429813 10.720138 49 H 9.088905 9.737009 9.050614 10.190831 10.187202 21 22 23 24 25 21 H 0.000000 22 H 1.755355 0.000000 23 H 1.766613 1.772440 0.000000 24 C 2.591954 3.454860 2.797095 0.000000 25 H 2.321624 3.629576 3.140119 1.092427 0.000000 26 H 2.889698 3.772687 2.589946 1.090796 1.767859 27 H 3.611344 4.325949 3.790567 1.085675 1.772111 28 O 3.819814 3.445931 2.547605 2.842656 3.839132 29 H 5.313889 5.213967 4.353184 3.382106 4.461513 30 C 5.602430 5.499715 4.925133 3.482509 4.517649 31 H 6.524423 6.205576 5.741019 4.545599 5.584556 32 O 4.733496 4.512890 4.326927 2.883076 3.847098 33 H 4.534076 3.790067 5.113378 4.668532 4.873117 34 C 6.209000 6.484570 5.780751 3.726219 4.589203 35 H 5.595133 6.143842 5.320256 3.024401 3.769267 36 H 6.652614 6.912999 6.441668 4.181900 4.929715 37 C 7.457040 7.733350 6.824288 5.000347 5.859221 38 H 7.305915 7.582940 6.477064 4.990477 5.882650 39 H 8.145660 8.220930 7.426973 5.766884 6.686564 40 C 8.343208 8.854264 7.903690 5.788918 6.465043 41 H 8.683928 9.180007 8.405355 6.096279 6.714267 42 H 7.899145 8.611340 7.577401 5.364952 5.910982 43 C 9.655111 10.135914 9.066107 7.154654 7.849252 44 H 9.535726 10.018438 8.804745 7.144663 7.863673 45 H 10.196195 10.512579 9.527701 7.709815 8.484648 46 C 10.660532 11.303162 10.224722 8.133645 8.690095 47 H 11.591694 12.202305 11.063787 9.095548 9.677773 48 H 10.975758 11.606288 10.661012 8.402361 8.924575 49 H 10.358017 11.155192 10.013348 7.880525 8.329147 26 27 28 29 30 26 H 0.000000 27 H 1.775662 0.000000 28 O 2.558292 3.202051 0.000000 29 H 3.133708 3.093598 1.988376 0.000000 30 C 3.551387 2.904852 2.703583 1.110897 0.000000 31 H 4.614367 3.974161 3.344684 1.764637 1.104849 32 O 3.323117 2.402630 2.546535 2.032938 1.386291 33 H 5.592199 4.754542 5.169214 5.952721 5.501759 34 C 3.777805 2.859189 3.872155 2.169481 1.536658 35 H 3.022620 2.159162 3.812949 2.484278 2.165614 36 H 4.473868 3.176208 4.644248 3.070709 2.157720 37 C 4.799564 4.227766 4.745215 2.816151 2.549854 38 H 4.560853 4.413078 4.404588 2.586576 2.773542 39 H 5.628511 4.991204 5.142643 3.155169 2.770032 40 C 5.604489 4.933673 6.067220 4.236988 3.927829 41 H 6.098857 5.127296 6.593581 4.767385 4.215697 42 H 5.127759 4.563287 6.034628 4.411021 4.216789 43 C 6.835917 6.371953 7.136549 5.270068 5.115563 44 H 6.667572 6.493293 6.911920 5.148381 5.227873 45 H 7.441048 6.902229 7.406487 5.458549 5.228932 46 C 7.847010 7.316906 8.468741 6.656981 6.450686 47 H 8.743179 8.315072 9.250728 7.428067 7.291706 48 H 8.251978 7.497200 8.895197 7.047160 6.673103 49 H 7.554305 7.116991 8.483240 6.806610 6.670664 31 32 33 34 35 31 H 0.000000 32 O 2.052421 0.000000 33 H 5.906028 4.121288 0.000000 34 C 2.169302 2.448254 6.355849 0.000000 35 H 3.072238 2.743694 6.357634 1.094317 0.000000 36 H 2.552820 2.671482 6.173659 1.096378 1.759456 37 C 2.726503 3.791337 7.824945 1.533642 2.160230 38 H 3.015754 4.087122 8.181778 2.160847 2.510226 39 H 2.488558 4.042495 8.044125 2.162387 3.064748 40 C 4.174967 5.007885 8.841620 2.562833 2.792834 41 H 4.393167 5.127596 8.719583 2.789528 3.114464 42 H 4.711343 5.160952 8.844144 2.786255 2.567571 43 C 5.174498 6.329280 10.276892 3.937499 4.223297 44 H 5.330086 6.507736 10.547784 4.218800 4.409784 45 H 5.053440 6.483145 10.445293 4.222481 4.749976 46 C 6.580509 7.566787 11.357018 5.122440 5.241742 47 H 7.336771 8.475594 12.345739 6.050579 6.218103 48 H 6.760812 7.692533 11.310817 5.285414 5.467174 49 H 6.970346 7.711451 11.403780 5.280442 5.169684 36 37 38 39 40 36 H 0.000000 37 C 2.162836 0.000000 38 H 3.066321 1.097883 0.000000 39 H 2.513249 1.097616 1.755479 0.000000 40 C 2.796854 1.532854 2.158793 2.158328 0.000000 41 H 2.574589 2.159874 3.063739 2.509612 1.097888 42 H 3.114189 2.159760 2.511648 3.063208 1.097807 43 C 4.228975 2.565753 2.789236 2.790929 1.533085 44 H 4.752236 2.788738 2.562262 3.107526 2.157818 45 H 4.419051 2.790527 3.106728 2.566195 2.158337 46 C 5.248096 3.934461 4.217561 4.219404 2.559628 47 H 6.225585 4.743042 4.895598 4.898878 3.510583 48 H 5.180882 4.258262 4.779316 4.444026 2.828513 49 H 5.467633 4.255776 4.441283 4.778741 2.826213 41 42 43 44 45 41 H 0.000000 42 H 1.755426 0.000000 43 C 2.158684 2.158420 0.000000 44 H 3.061763 2.509145 1.096945 0.000000 45 H 2.509178 3.061886 1.096870 1.753923 0.000000 46 C 2.783089 2.781576 1.531667 2.160271 2.160198 47 H 3.787946 3.785651 2.183215 2.501582 2.502860 48 H 2.606299 3.144528 2.180252 3.077957 2.524030 49 H 3.143186 2.602144 2.180144 2.525430 3.077844 46 47 48 49 46 C 0.000000 47 H 1.093813 0.000000 48 H 1.094839 1.767122 0.000000 49 H 1.094824 1.767266 1.767020 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8252141 0.1658438 0.1566541 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.6974485624 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603270374 A.U. after 11 cycles Convg = 0.6146D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000146395 -0.000115905 -0.000016545 2 6 0.000069755 -0.000337504 -0.000157122 3 6 0.000125107 0.000259687 -0.000160008 4 1 0.000009052 -0.000158174 0.000231191 5 1 -0.000045653 0.000005893 -0.000013810 6 6 -0.000157891 0.000003969 0.000014305 7 1 -0.000019932 -0.000032988 -0.000079148 8 6 -0.000185982 0.000103672 0.000141802 9 1 0.000028241 -0.000025591 0.000019584 10 1 0.000025189 0.000020095 0.000004992 11 1 0.000033552 0.000016444 0.000028163 12 6 -0.000011624 0.000499028 0.000019539 13 1 0.000011304 -0.000029281 -0.000011517 14 1 -0.000033348 0.000013267 -0.000039008 15 1 0.000498962 -0.000258763 0.000483957 16 6 0.000094443 0.000119340 -0.000198257 17 6 0.000282773 -0.000130910 -0.000045605 18 1 0.000142369 0.000052801 0.000074604 19 1 -0.000032049 -0.000055969 0.000017704 20 6 -0.000054844 -0.000046522 0.000036025 21 1 0.000037240 0.000031715 0.000050163 22 1 0.000006362 0.000012315 -0.000004377 23 1 0.000034884 -0.000019629 0.000079726 24 6 0.000062621 -0.000121101 0.000148231 25 1 -0.000028847 0.000065577 0.000038710 26 1 -0.000028164 -0.000022272 -0.000058113 27 1 0.000176973 0.000194810 0.000223556 28 8 -0.000243832 -0.000150927 -0.000187465 29 1 0.000071785 0.000241785 0.000241281 30 6 0.000305915 -0.000427417 -0.000802433 31 1 -0.000050993 -0.000036392 0.000059048 32 8 -0.001050208 0.000121234 -0.000302947 33 1 -0.000019403 0.000012168 0.000009213 34 6 -0.000053013 0.000056435 0.000104221 35 1 0.000076152 0.000109092 0.000013585 36 1 -0.000021715 0.000051985 0.000087159 37 6 0.000208550 -0.000033898 -0.000162895 38 1 -0.000010638 0.000007892 0.000043139 39 1 -0.000009436 0.000007497 0.000019442 40 6 -0.000063093 -0.000021998 0.000035192 41 1 0.000001896 -0.000006006 -0.000011149 42 1 -0.000008003 -0.000005393 0.000001744 43 6 -0.000013401 0.000022266 -0.000005975 44 1 -0.000003737 0.000008637 0.000019596 45 1 0.000013670 -0.000003231 0.000006508 46 6 -0.000018860 -0.000016739 0.000006861 47 1 -0.000013103 0.000010466 0.000001971 48 1 0.000005729 0.000006254 -0.000005102 49 1 0.000001642 0.000002288 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050208 RMS 0.000168327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233492 RMS 0.000054795 Search for a local minimum. Step number 14 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -6.09D-05 DEPred=-4.99D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 3.8262D+00 6.0045D-01 Trust test= 1.22D+00 RLast= 2.00D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00129 0.00192 0.00230 0.00247 0.00278 Eigenvalues --- 0.00321 0.00331 0.00348 0.00442 0.00664 Eigenvalues --- 0.00847 0.00965 0.01167 0.01398 0.01572 Eigenvalues --- 0.01936 0.02105 0.02262 0.02472 0.02621 Eigenvalues --- 0.02830 0.02987 0.03077 0.03145 0.03271 Eigenvalues --- 0.03404 0.03435 0.03440 0.03449 0.03551 Eigenvalues --- 0.03952 0.04097 0.04303 0.04429 0.04729 Eigenvalues --- 0.04777 0.04791 0.04797 0.04823 0.04902 Eigenvalues --- 0.05011 0.05093 0.05136 0.05234 0.05396 Eigenvalues --- 0.05450 0.05490 0.05629 0.05783 0.05784 Eigenvalues --- 0.05864 0.05958 0.06060 0.06121 0.06373 Eigenvalues --- 0.06586 0.07106 0.07328 0.07526 0.08082 Eigenvalues --- 0.08132 0.08440 0.08470 0.08519 0.08793 Eigenvalues --- 0.08976 0.09070 0.09861 0.10385 0.10691 Eigenvalues --- 0.11006 0.11233 0.11337 0.11488 0.12287 Eigenvalues --- 0.12304 0.12341 0.13243 0.14530 0.15006 Eigenvalues --- 0.15991 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16053 0.16103 0.16116 0.16857 Eigenvalues --- 0.20016 0.21719 0.21908 0.21929 0.22078 Eigenvalues --- 0.22250 0.23075 0.23922 0.24415 0.25511 Eigenvalues --- 0.26242 0.26829 0.27285 0.27874 0.28080 Eigenvalues --- 0.28147 0.28714 0.29022 0.29152 0.29266 Eigenvalues --- 0.29313 0.29990 0.30786 0.31983 0.32592 Eigenvalues --- 0.33365 0.33924 0.33964 0.34029 0.34032 Eigenvalues --- 0.34065 0.34117 0.34143 0.34260 0.34260 Eigenvalues --- 0.34303 0.34352 0.34370 0.34384 0.34552 Eigenvalues --- 0.34613 0.34632 0.34746 0.34786 0.34907 Eigenvalues --- 0.34936 0.34981 0.35370 0.35486 0.36393 Eigenvalues --- 0.777071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.85735796D-06. DIIS coeffs: 1.16956 -0.05063 -0.09758 -0.01770 -0.00365 Iteration 1 RMS(Cart)= 0.00541452 RMS(Int)= 0.00004663 Iteration 2 RMS(Cart)= 0.00005119 RMS(Int)= 0.00003662 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97030 -0.00002 -0.00002 0.00066 0.00063 2.97093 R2 2.96794 0.00009 -0.00038 0.00087 0.00046 2.96839 R3 2.35436 0.00019 0.00018 0.00015 0.00040 2.35476 R4 4.59333 -0.00008 0.00804 0.00259 0.01061 4.60394 R5 4.98284 -0.00015 0.00239 0.00197 0.00438 4.98721 R6 3.49131 -0.00001 -0.00355 0.00150 -0.00215 3.48917 R7 2.90260 -0.00004 -0.00017 -0.00013 -0.00027 2.90233 R8 2.91356 -0.00023 0.00023 -0.00073 -0.00050 2.91306 R9 2.89373 -0.00015 0.00046 -0.00065 -0.00019 2.89354 R10 2.06143 0.00018 -0.00020 0.00072 0.00054 2.06197 R11 2.06888 -0.00004 0.00005 -0.00008 -0.00003 2.06885 R12 2.89289 -0.00010 0.00030 -0.00046 -0.00017 2.89272 R13 4.66170 0.00010 0.00241 0.00657 0.00897 4.67068 R14 2.06786 0.00006 -0.00006 0.00017 0.00011 2.06797 R15 2.89329 -0.00017 0.00040 -0.00069 -0.00029 2.89300 R16 2.06718 -0.00001 -0.00001 -0.00002 -0.00003 2.06715 R17 2.06374 0.00004 -0.00007 0.00008 0.00001 2.06374 R18 2.05400 0.00003 -0.00001 0.00013 0.00012 2.05412 R19 2.06129 -0.00005 0.00003 -0.00015 -0.00012 2.06117 R20 2.06430 0.00003 -0.00008 0.00004 -0.00003 2.06427 R21 2.06123 0.00004 -0.00012 0.00007 -0.00005 2.06118 R22 2.05303 0.00012 -0.00001 -0.00010 -0.00009 2.05294 R23 4.95221 -0.00003 0.00241 0.00437 0.00670 4.95891 R24 4.49882 0.00009 -0.00135 -0.00098 -0.00236 4.49647 R25 2.90203 0.00003 -0.00019 0.00012 -0.00001 2.90201 R26 2.91363 -0.00015 0.00030 -0.00039 -0.00009 2.91353 R27 2.89034 0.00010 -0.00002 0.00022 0.00026 2.89061 R28 2.06219 0.00005 0.00001 0.00026 0.00031 2.06249 R29 2.06891 -0.00006 0.00011 -0.00015 -0.00004 2.06886 R30 4.65288 0.00012 0.00265 0.00764 0.01027 4.66315 R31 2.06366 0.00002 -0.00004 0.00004 0.00000 2.06366 R32 2.05400 0.00000 0.00000 0.00006 0.00006 2.05406 R33 2.06123 -0.00006 0.00003 -0.00019 -0.00015 2.06108 R34 2.06439 0.00005 -0.00008 0.00008 0.00000 2.06439 R35 2.06131 0.00006 -0.00009 0.00014 0.00005 2.06135 R36 2.05163 0.00008 0.00006 -0.00002 0.00005 2.05168 R37 4.54031 -0.00001 0.00054 -0.00232 -0.00180 4.53851 R38 3.75749 -0.00001 0.01099 0.00346 0.01448 3.77197 R39 5.10903 -0.00009 0.00550 0.00216 0.00771 5.11674 R40 4.81225 0.00011 -0.00132 0.00101 -0.00037 4.81188 R41 2.09929 -0.00022 -0.00021 -0.00081 -0.00096 2.09833 R42 2.08786 0.00006 -0.00017 0.00027 0.00010 2.08796 R43 2.61971 -0.00014 0.00146 -0.00038 0.00120 2.62091 R44 2.90386 0.00014 -0.00082 0.00029 -0.00053 2.90334 R45 2.06796 0.00008 -0.00001 0.00024 0.00023 2.06819 R46 2.07185 0.00008 -0.00013 0.00017 0.00004 2.07189 R47 2.89816 -0.00008 0.00024 -0.00021 0.00003 2.89819 R48 2.07470 -0.00003 0.00005 -0.00009 -0.00004 2.07466 R49 2.07419 0.00000 -0.00006 -0.00001 -0.00008 2.07412 R50 2.89667 0.00008 -0.00014 0.00021 0.00007 2.89675 R51 2.07471 -0.00001 0.00001 -0.00003 -0.00002 2.07469 R52 2.07456 0.00000 -0.00002 -0.00002 -0.00005 2.07451 R53 2.89711 0.00002 0.00001 0.00008 0.00009 2.89720 R54 2.07292 -0.00002 0.00002 -0.00005 -0.00003 2.07290 R55 2.07278 0.00001 -0.00001 0.00003 0.00001 2.07280 R56 2.89443 0.00002 -0.00002 0.00005 0.00002 2.89445 R57 2.06701 0.00001 -0.00001 0.00002 0.00001 2.06702 R58 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 R59 2.06892 0.00000 0.00000 0.00001 0.00000 2.06892 A1 2.06722 -0.00005 0.00012 -0.00036 -0.00022 2.06700 A2 1.99422 0.00001 -0.00030 0.00016 -0.00016 1.99406 A3 2.03856 0.00002 -0.00045 0.00009 -0.00037 2.03819 A4 1.90035 -0.00001 -0.00024 -0.00020 -0.00045 1.89990 A5 1.72071 0.00002 0.00006 0.00004 0.00009 1.72080 A6 1.99501 0.00006 -0.00044 0.00061 0.00018 1.99519 A7 2.11914 0.00000 0.00006 -0.00022 -0.00019 2.11895 A8 2.00850 0.00002 -0.00021 -0.00025 -0.00048 2.00802 A9 1.72555 -0.00003 -0.00015 -0.00041 -0.00059 1.72496 A10 0.95487 -0.00005 -0.00070 -0.00081 -0.00151 0.95336 A11 1.91107 0.00002 0.00022 0.00061 0.00082 1.91190 A12 1.89046 -0.00006 0.00015 -0.00064 -0.00047 1.88999 A13 1.88970 0.00002 -0.00023 0.00038 0.00011 1.88981 A14 1.95664 0.00000 -0.00010 -0.00017 -0.00027 1.95636 A15 1.93507 -0.00005 -0.00011 -0.00098 -0.00107 1.93400 A16 1.87908 0.00007 0.00007 0.00082 0.00090 1.87998 A17 1.89085 -0.00003 0.00054 -0.00026 0.00026 1.89111 A18 1.87077 -0.00003 0.00014 -0.00049 -0.00035 1.87042 A19 1.99318 0.00001 0.00015 -0.00015 0.00001 1.99319 A20 1.87447 0.00000 -0.00025 -0.00029 -0.00054 1.87393 A21 1.90611 0.00003 -0.00034 0.00133 0.00098 1.90709 A22 1.92452 0.00000 -0.00023 -0.00018 -0.00041 1.92411 A23 1.78284 -0.00005 -0.00171 -0.00080 -0.00253 1.78032 A24 1.93344 -0.00002 0.00005 -0.00032 -0.00026 1.93318 A25 1.93653 0.00003 0.00028 -0.00009 0.00017 1.93670 A26 1.90469 -0.00001 -0.00016 0.00017 0.00001 1.90470 A27 1.93248 0.00000 -0.00018 -0.00011 -0.00027 1.93221 A28 1.84878 0.00003 -0.00002 0.00044 0.00042 1.84920 A29 1.90554 -0.00003 0.00001 -0.00007 -0.00006 1.90548 A30 1.87985 -0.00003 -0.00004 -0.00015 -0.00019 1.87966 A31 1.98544 -0.00002 0.00006 -0.00020 -0.00013 1.98531 A32 1.93420 0.00001 -0.00018 0.00002 -0.00017 1.93404 A33 1.87365 0.00001 0.00009 0.00000 0.00009 1.87374 A34 1.88560 0.00002 0.00012 0.00026 0.00038 1.88599 A35 1.90157 0.00001 -0.00004 0.00010 0.00006 1.90163 A36 1.88420 -0.00003 0.00014 0.00009 0.00026 1.88445 A37 1.94171 -0.00006 0.00013 -0.00024 -0.00012 1.94158 A38 1.94563 0.00014 -0.00120 -0.00025 -0.00149 1.94415 A39 1.88667 0.00002 0.00028 0.00009 0.00036 1.88703 A40 1.89663 -0.00005 0.00022 0.00012 0.00036 1.89699 A41 1.90742 -0.00003 0.00048 0.00021 0.00069 1.90811 A42 2.03290 -0.00017 -0.00160 -0.00277 -0.00438 2.02852 A43 1.84440 -0.00016 -0.00090 -0.00039 -0.00133 1.84308 A44 1.90982 0.00001 0.00037 0.00073 0.00110 1.91092 A45 1.88846 0.00001 -0.00014 -0.00013 -0.00026 1.88821 A46 1.89004 -0.00002 0.00017 0.00010 0.00024 1.89028 A47 1.95592 -0.00003 -0.00047 -0.00056 -0.00104 1.95488 A48 1.93610 0.00000 -0.00001 -0.00054 -0.00052 1.93558 A49 1.88169 0.00005 0.00009 0.00042 0.00051 1.88220 A50 1.99114 0.00000 -0.00007 -0.00012 -0.00019 1.99095 A51 1.90874 0.00004 0.00022 0.00071 0.00093 1.90967 A52 1.92491 0.00001 -0.00039 -0.00009 -0.00048 1.92443 A53 1.89176 -0.00002 0.00079 0.00018 0.00096 1.89272 A54 1.87010 -0.00001 -0.00013 -0.00035 -0.00048 1.86962 A55 1.87319 -0.00002 -0.00042 -0.00037 -0.00079 1.87240 A56 1.78568 -0.00002 -0.00232 -0.00115 -0.00349 1.78219 A57 1.87987 -0.00005 0.00010 -0.00026 -0.00016 1.87971 A58 1.98482 0.00003 -0.00021 0.00001 -0.00020 1.98462 A59 1.93459 -0.00007 0.00010 -0.00038 -0.00028 1.93431 A60 1.87334 0.00000 0.00008 -0.00001 0.00008 1.87341 A61 1.88604 0.00007 -0.00007 0.00057 0.00051 1.88654 A62 1.90170 0.00002 -0.00001 0.00011 0.00010 1.90180 A63 1.88599 0.00004 -0.00009 0.00038 0.00030 1.88629 A64 1.94115 -0.00006 0.00008 -0.00035 -0.00029 1.94086 A65 1.93900 0.00010 -0.00036 0.00033 -0.00002 1.93898 A66 1.88744 0.00000 0.00012 -0.00008 0.00004 1.88748 A67 1.90064 -0.00007 0.00030 -0.00041 -0.00012 1.90052 A68 1.90837 -0.00001 -0.00003 0.00012 0.00010 1.90847 A69 1.83469 -0.00010 -0.00163 -0.00044 -0.00212 1.83258 A70 0.89866 -0.00008 0.00027 -0.00055 -0.00031 0.89834 A71 1.11331 0.00007 -0.00043 -0.00022 -0.00066 1.11264 A72 2.04530 0.00001 -0.00176 -0.00027 -0.00204 2.04326 A73 2.31555 0.00002 -0.00011 -0.00026 -0.00056 2.31499 A74 1.28326 0.00011 0.00001 0.00088 0.00086 1.28412 A75 1.63735 0.00017 0.00186 0.00283 0.00468 1.64203 A76 0.94821 -0.00004 -0.00139 0.00048 -0.00086 0.94735 A77 2.71651 -0.00013 -0.00192 -0.00183 -0.00380 2.71270 A78 2.03167 -0.00001 -0.00068 -0.00031 -0.00105 2.03062 A79 2.26611 0.00002 0.00117 0.00017 0.00123 2.26734 A80 1.84266 0.00004 -0.00068 0.00010 -0.00058 1.84207 A81 1.89355 0.00005 0.00073 0.00019 0.00088 1.89444 A82 1.90232 -0.00004 0.00046 -0.00022 0.00030 1.90261 A83 1.92760 0.00006 -0.00144 0.00020 -0.00120 1.92640 A84 1.90814 -0.00003 0.00141 0.00045 0.00186 1.91000 A85 1.98401 -0.00007 -0.00045 -0.00067 -0.00121 1.98280 A86 1.41977 0.00000 0.00055 -0.00096 -0.00037 1.41940 A87 1.41500 0.00004 0.00122 0.00080 0.00202 1.41701 A88 1.41910 0.00001 0.00082 -0.00085 0.00002 1.41912 A89 1.40904 0.00009 0.00103 0.00123 0.00227 1.41131 A90 1.05088 -0.00007 -0.00139 -0.00267 -0.00405 1.04683 A91 1.11537 -0.00005 0.00039 -0.00152 -0.00114 1.11423 A92 2.13585 0.00000 -0.00021 -0.00243 -0.00262 2.13323 A93 1.82573 0.00003 0.00055 -0.00088 -0.00029 1.82544 A94 2.46438 -0.00007 -0.00081 0.00015 -0.00080 2.46357 A95 2.14946 -0.00010 -0.00064 -0.00385 -0.00452 2.14495 A96 2.80733 0.00016 0.00290 0.00358 0.00638 2.81371 A97 1.40559 0.00006 0.00184 0.00207 0.00390 1.40949 A98 1.03773 0.00003 -0.00079 -0.00124 -0.00198 1.03575 A99 1.82510 0.00006 0.00072 -0.00057 0.00021 1.82531 A100 2.66960 0.00011 -0.00077 0.00148 0.00048 2.67007 A101 1.40626 0.00010 0.00121 0.00218 0.00340 1.40965 A102 1.68268 0.00006 0.00111 0.00226 0.00327 1.68594 A103 1.91378 0.00005 -0.00015 0.00021 0.00006 1.91384 A104 1.90096 0.00012 -0.00007 0.00053 0.00046 1.90142 A105 1.95997 -0.00023 0.00035 -0.00096 -0.00060 1.95937 A106 1.86513 -0.00007 0.00027 -0.00036 -0.00009 1.86503 A107 1.91005 0.00012 -0.00048 0.00077 0.00029 1.91034 A108 1.91151 0.00003 0.00009 -0.00017 -0.00008 1.91143 A109 1.90728 0.00001 -0.00008 0.00035 0.00026 1.90754 A110 1.90965 -0.00003 0.00001 -0.00028 -0.00027 1.90938 A111 1.97900 0.00008 -0.00026 0.00032 0.00006 1.97906 A112 1.85319 0.00002 0.00002 0.00000 0.00002 1.85321 A113 1.90543 -0.00004 0.00010 -0.00006 0.00005 1.90548 A114 1.90507 -0.00004 0.00023 -0.00035 -0.00012 1.90494 A115 1.90689 -0.00002 0.00002 -0.00012 -0.00010 1.90679 A116 1.90682 -0.00001 0.00005 0.00002 0.00007 1.90689 A117 1.98303 0.00006 -0.00013 0.00024 0.00011 1.98314 A118 1.85288 0.00001 0.00003 0.00001 0.00004 1.85291 A119 1.90500 -0.00002 0.00003 -0.00015 -0.00012 1.90488 A120 1.90472 -0.00002 0.00001 -0.00001 0.00000 1.90473 A121 1.90477 0.00001 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0.00078 1.00725 D206 3.13780 0.00003 -0.00099 0.00190 0.00091 3.13871 D207 3.13869 -0.00001 -0.00081 0.00116 0.00034 3.13904 D208 -1.12440 -0.00002 -0.00074 0.00111 0.00037 -1.12402 D209 1.00694 -0.00001 -0.00077 0.00127 0.00050 1.00744 D210 1.12000 0.00001 -0.00103 0.00139 0.00036 1.12037 D211 3.14010 0.00001 -0.00095 0.00134 0.00039 3.14049 D212 -1.01175 0.00002 -0.00099 0.00150 0.00052 -1.01123 D213 -1.00784 0.00000 -0.00090 0.00017 -0.00074 -1.00858 D214 1.01038 0.00000 -0.00095 0.00017 -0.00078 1.00961 D215 -3.14005 0.00000 -0.00092 0.00016 -0.00075 -3.14081 D216 -3.14064 0.00000 -0.00086 0.00027 -0.00059 -3.14123 D217 -1.12242 0.00000 -0.00090 0.00027 -0.00063 -1.12305 D218 1.01033 0.00000 -0.00087 0.00027 -0.00061 1.00973 D219 1.12466 0.00001 -0.00092 0.00034 -0.00057 1.12409 D220 -3.14030 0.00001 -0.00096 0.00035 -0.00061 -3.14091 D221 -1.00755 0.00001 -0.00093 0.00034 -0.00059 -1.00814 D222 3.13923 0.00000 -0.00068 -0.00007 -0.00075 3.13848 D223 -1.04784 0.00001 -0.00076 0.00006 -0.00071 -1.04855 D224 1.04289 0.00000 -0.00069 -0.00006 -0.00075 1.04214 D225 1.00982 -0.00001 -0.00061 -0.00014 -0.00075 1.00907 D226 3.10594 0.00000 -0.00069 -0.00002 -0.00070 3.10524 D227 -1.08651 -0.00001 -0.00062 -0.00013 -0.00075 -1.08726 D228 -1.01356 -0.00001 -0.00063 -0.00017 -0.00080 -1.01436 D229 1.08255 0.00000 -0.00071 -0.00004 -0.00075 1.08180 D230 -3.10990 0.00000 -0.00064 -0.00016 -0.00080 -3.11070 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.027368 0.001800 NO RMS Displacement 0.005414 0.001200 NO Predicted change in Energy=-1.171752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455671 -0.026865 -0.345246 2 6 0 2.587999 -1.117495 -0.342199 3 6 0 3.754109 -0.644950 0.538550 4 1 0 3.444650 -0.710993 1.582809 5 1 0 4.575321 -1.354686 0.395546 6 6 0 4.227752 0.779999 0.241211 7 1 0 4.670435 0.841166 -0.757707 8 6 0 3.025362 -1.364788 -1.799546 9 1 0 3.617788 -2.282049 -1.817247 10 1 0 3.643635 -0.571417 -2.211687 11 1 0 2.158234 -1.509813 -2.445092 12 6 0 1.995457 -2.423450 0.194398 13 1 0 2.776445 -3.186495 0.161481 14 1 0 1.163169 -2.763052 -0.423387 15 1 0 1.659308 -2.313458 1.221578 16 6 0 1.868752 1.479574 -0.510884 17 6 0 3.078300 1.780725 0.386117 18 1 0 2.742164 1.799343 1.424323 19 1 0 3.420866 2.790273 0.137046 20 6 0 2.176581 1.733170 -2.000180 21 1 0 2.223929 2.813837 -2.150084 22 1 0 3.126940 1.318882 -2.326778 23 1 0 1.381290 1.337939 -2.633329 24 6 0 0.672455 2.351037 -0.124576 25 1 0 0.940814 3.394471 -0.305194 26 1 0 -0.200971 2.114574 -0.733760 27 1 0 0.422738 2.228895 0.924934 28 8 0 0.434011 -0.351575 -0.980461 29 1 0 -0.677459 -0.656422 0.649227 30 6 0 -0.206462 -0.517457 1.645128 31 1 0 -0.166464 -1.524981 2.096908 32 8 0 1.074862 -0.019429 1.461430 33 1 0 5.025842 1.045767 0.940502 34 6 0 -1.102922 0.391061 2.500355 35 1 0 -1.245312 1.350423 1.993262 36 1 0 -0.593201 0.604514 3.447304 37 6 0 -2.469602 -0.243596 2.785833 38 1 0 -2.971244 -0.467512 1.835299 39 1 0 -2.325626 -1.207711 3.290241 40 6 0 -3.384070 0.640011 3.641837 41 1 0 -2.884638 0.862544 4.593881 42 1 0 -3.528410 1.605378 3.139483 43 6 0 -4.753409 0.012325 3.927163 44 1 0 -5.252114 -0.210295 2.975854 45 1 0 -4.609998 -0.952025 4.429757 46 6 0 -5.660867 0.902218 4.781943 47 1 0 -6.629293 0.427474 4.964186 48 1 0 -5.204813 1.111801 5.754955 49 1 0 -5.848157 1.862380 4.290359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.572148 0.000000 3 C 2.538886 1.535848 0.000000 4 H 2.853325 2.145868 1.091147 0.000000 5 H 3.470460 2.133066 1.094789 1.761349 0.000000 6 C 2.946081 2.574808 1.530761 2.153182 2.168296 7 H 3.355340 2.888864 2.174506 3.064271 2.482097 8 C 2.523679 1.541526 2.552632 3.470385 2.687174 9 H 3.453605 2.142993 2.872013 3.749477 2.583278 10 H 2.926999 2.215300 2.753437 3.802272 2.877362 11 H 2.664973 2.181920 3.492410 4.303135 3.733042 12 C 2.515195 1.531196 2.524749 2.638249 2.799716 13 H 3.461860 2.137748 2.749083 2.931686 2.578035 14 H 2.752886 2.178208 3.482046 3.666186 3.781127 15 H 2.779372 2.176739 2.763809 2.426073 3.178790 16 C 1.570806 2.700100 3.028117 3.415493 4.022457 17 C 2.536770 3.028286 2.522668 2.788358 3.474473 18 H 2.849820 3.413548 2.789838 2.611588 3.790349 19 H 3.468554 4.024175 3.474624 3.788094 4.310484 20 C 2.521159 3.323320 3.819581 4.518821 4.585663 21 H 3.452137 4.342392 4.640411 5.277222 5.420873 22 H 2.920727 3.188251 3.529884 4.416582 4.081276 23 H 2.665248 3.568555 4.429779 5.121660 5.160053 24 C 2.513273 3.968297 4.348824 4.469481 5.406965 25 H 3.460090 4.803376 4.994343 5.166099 6.021226 26 H 2.735172 4.286950 4.987625 5.161480 6.010329 27 H 2.787250 4.182380 4.416595 4.267047 5.510558 28 O 1.246083 2.373537 3.662856 3.970325 4.477731 29 H 2.436301 3.443651 4.432965 4.226859 5.305056 30 C 2.639120 3.481167 4.114230 3.656769 5.012769 31 H 3.292383 3.701669 4.309736 3.737248 5.040650 32 O 1.846388 2.597770 2.901956 2.471616 3.895155 33 H 3.943325 3.502585 2.153461 2.449272 2.502423 34 C 3.849481 4.896811 5.339733 4.768315 6.302404 35 H 3.828950 5.122429 5.576013 5.139422 6.614384 36 H 4.356599 5.238863 5.377836 4.638011 6.313898 37 C 5.025773 6.010625 6.629174 6.053437 7.521897 38 H 4.954445 6.005761 6.851527 6.425475 7.733732 39 H 5.376743 6.111176 6.697140 6.038057 7.484913 40 C 6.305922 7.391007 7.888924 7.259217 8.824348 41 H 6.635082 7.631199 7.924091 7.183486 8.842687 42 H 6.296715 7.546298 8.053814 7.510818 9.053266 43 C 7.537088 8.567393 9.181099 8.557299 10.068080 44 H 7.487171 8.561534 9.340312 8.821846 10.224778 45 H 7.774890 8.637714 9.230064 8.546377 10.040273 46 C 8.820225 9.918662 10.442312 9.785057 11.362818 47 H 9.683137 10.747238 11.338051 10.687102 12.230778 48 H 9.103355 10.142632 10.514721 9.774590 11.421815 49 H 8.854602 10.075166 10.609726 10.015455 11.583089 6 7 8 9 10 6 C 0.000000 7 H 1.094324 0.000000 8 C 3.195394 2.942435 0.000000 9 H 3.739712 3.461959 1.092085 0.000000 10 H 2.860809 2.272392 1.086995 1.755708 0.000000 11 H 4.091744 3.832169 1.090722 1.766589 1.772422 12 C 3.904795 4.326630 2.481387 2.588178 3.454817 13 H 4.224420 4.544684 2.688159 2.332647 3.636285 14 H 4.731445 5.040145 2.704943 2.863453 3.762179 15 H 4.138539 4.789165 3.448661 3.615396 4.331231 16 C 2.572923 2.884080 3.329984 4.349198 3.201486 17 C 1.530911 2.173936 3.830689 4.653170 3.549755 18 H 2.155409 3.065548 4.526064 5.285098 4.433252 19 H 2.168666 2.482141 4.601233 5.439347 4.106962 20 C 3.184285 2.925528 3.218389 4.269956 2.740092 21 H 3.724257 3.437373 4.269201 5.293551 3.671418 22 H 2.845478 2.252237 2.736855 3.669776 1.963021 23 H 4.083702 3.818797 3.271529 4.332693 2.990255 24 C 3.904113 4.320233 4.706278 5.745051 4.660975 25 H 4.235325 4.542489 5.406383 6.455647 5.164129 26 H 4.727075 5.035149 4.863238 5.923441 4.917297 27 H 4.128548 4.774935 5.206822 6.170617 5.296633 28 O 4.143116 4.406760 2.900448 3.816199 3.444696 29 H 5.127463 5.729066 4.495459 5.212994 5.183040 30 C 4.828730 5.603891 4.798795 5.452221 5.449879 31 H 5.297705 6.094511 5.039421 5.496755 5.830105 32 O 3.474008 4.311998 4.030930 4.726060 4.516090 33 H 1.093887 1.747023 4.161798 4.545565 3.802904 34 C 5.802680 6.644487 6.214087 6.933420 6.757182 35 H 5.774903 6.543946 6.324272 7.166909 6.728809 36 H 5.792359 6.741215 6.670951 7.333497 7.166434 37 C 7.237223 8.044471 7.244129 7.899364 7.902806 38 H 7.478165 8.175058 7.069405 7.749128 7.755354 39 H 7.496288 8.338384 7.386723 7.909792 8.142982 40 C 8.338087 9.179951 8.643419 9.346981 9.226047 41 H 8.338984 9.258460 8.986936 9.657773 9.538886 42 H 8.321015 9.110059 8.727418 9.526249 9.209326 43 C 9.738420 10.556695 9.757096 10.408619 10.418089 44 H 9.915988 10.653732 9.625690 10.292771 10.304142 45 H 9.932253 10.782010 9.862723 10.415877 10.600759 46 C 10.882002 11.722936 11.131302 11.822956 11.732698 47 H 11.845092 12.672610 11.923617 12.583005 12.570759 48 H 10.930908 11.832520 11.442891 12.111761 12.024793 49 H 10.912886 11.711815 11.235697 12.003468 11.759850 11 12 13 14 15 11 H 0.000000 12 C 2.797881 0.000000 13 H 3.160328 1.092365 0.000000 14 H 2.578382 1.090730 1.767493 0.000000 15 H 3.786719 1.086367 1.770309 1.776006 0.000000 16 C 3.572310 3.968259 4.800852 4.301788 4.175211 17 C 4.437331 4.345618 4.981450 4.996892 4.412920 18 H 5.124828 4.461196 5.143396 5.169401 4.257795 19 H 5.172274 5.405367 6.011458 6.020855 5.507028 20 C 3.273411 4.703878 5.407006 4.871272 5.198316 21 H 4.334200 5.742645 6.453881 5.933665 6.162471 22 H 2.992307 4.652057 5.158749 4.913398 5.285704 23 H 2.957831 4.745660 5.497992 4.663641 5.316982 24 C 4.743258 4.964656 5.930671 5.146260 4.954142 25 H 5.487556 5.933808 6.848097 6.162670 5.952119 26 H 4.650880 5.126348 6.145550 5.074292 5.185697 27 H 5.324186 4.965022 5.953926 5.223575 4.716998 28 O 2.541574 2.847995 3.850688 2.580159 3.193636 29 H 4.283018 3.236316 4.309132 2.996048 2.921273 30 C 4.827676 3.253594 4.268806 3.346242 2.624140 31 H 5.102373 3.016735 3.894511 3.106868 2.172864 32 O 4.319242 2.869178 3.823030 3.329835 2.379428 33 H 5.120197 4.666409 4.855790 5.593526 4.764132 34 C 6.221407 4.779003 5.772237 4.861262 4.071806 35 H 6.282043 5.289671 6.333528 5.344310 4.738812 36 H 6.838209 5.143065 6.043418 5.422876 4.306067 37 C 7.098081 5.603932 6.562689 5.462946 4.876384 38 H 6.761633 5.584476 6.574988 5.240662 5.022568 39 H 7.286310 5.452892 6.303638 5.327458 4.624039 40 C 8.508207 7.085827 8.044064 6.984574 6.325843 41 H 8.978072 7.346329 8.251591 7.396125 6.488980 42 H 8.557442 7.444333 8.460599 7.334040 6.778500 43 C 9.523306 8.087876 9.006193 7.850854 7.338419 44 H 9.273007 8.072288 9.013113 7.695925 7.434280 45 H 9.663521 7.983445 8.818763 7.756435 7.172873 46 C 10.917246 9.524964 10.452486 9.332584 8.752241 47 H 11.656376 10.259872 11.162198 9.996393 9.498459 48 H 11.328199 9.760210 10.651891 9.681818 8.910672 49 H 10.992737 9.831964 10.813072 9.631859 9.122339 16 17 18 19 20 16 C 0.000000 17 C 1.535679 0.000000 18 H 2.147120 1.091424 0.000000 19 H 2.132323 1.094794 1.760585 0.000000 20 C 1.541776 2.551426 3.471524 2.689507 0.000000 21 H 2.143219 2.868726 3.751553 2.581507 1.092041 22 H 2.215024 2.752356 3.801270 2.884755 1.086961 23 H 2.182305 3.491842 4.304580 3.734183 1.090675 24 C 1.529643 2.524709 2.643322 2.795557 2.482347 25 H 2.137804 2.766032 2.963194 2.590615 2.675821 26 H 2.176384 3.481264 3.663159 3.785839 2.720669 27 H 2.171177 2.746487 2.411149 3.150347 3.446448 28 O 2.373203 3.661489 3.966989 4.476755 2.902161 29 H 3.520160 4.484935 4.280815 5.379433 4.568922 30 C 3.597642 4.201953 3.756423 5.135455 4.902294 31 H 4.468784 4.937914 4.468067 5.944023 5.735114 32 O 2.601401 2.900106 2.467631 3.892576 4.033376 33 H 3.501704 2.154165 2.452987 2.502956 4.151918 34 C 4.368440 4.887104 4.233886 5.639690 5.728107 35 H 3.998102 4.632678 4.052800 5.224167 5.272896 36 H 4.742804 4.922831 4.079795 5.643411 6.214551 37 C 5.714803 6.374616 5.761060 7.135688 6.957050 38 H 5.720251 6.614506 6.160403 7.372672 6.786310 39 H 6.266008 6.824009 6.181142 7.677804 7.543686 40 C 6.748488 7.325515 6.617565 7.950744 7.996761 41 H 7.002433 7.355608 6.525687 7.958574 8.357964 42 H 6.516929 7.159637 6.503806 7.662313 7.679804 43 C 8.105683 8.775074 8.101930 9.428720 9.280058 44 H 8.106770 8.948000 8.387751 9.606395 9.150053 45 H 8.502753 9.106529 8.405769 9.845148 9.726871 46 C 9.221849 9.821817 9.093369 10.373894 10.397752 47 H 10.163664 10.817919 10.111225 11.396920 11.302683 48 H 9.456813 9.893526 9.076428 10.429790 10.724421 49 H 9.096655 9.743275 9.056033 10.199302 10.197254 21 22 23 24 25 21 H 0.000000 22 H 1.755432 0.000000 23 H 1.766873 1.772464 0.000000 24 C 2.593056 3.455364 2.796902 0.000000 25 H 2.321021 3.629603 3.137445 1.092426 0.000000 26 H 2.893973 3.774364 2.591346 1.090822 1.767902 27 H 3.611397 4.326022 3.791288 1.085702 1.772057 28 O 3.819903 3.443089 2.546325 2.844909 3.840013 29 H 5.319482 5.218418 4.357878 3.386125 4.465362 30 C 5.604280 5.500886 4.926322 3.483189 4.519201 31 H 6.525049 6.205084 5.741689 4.545579 5.585443 32 O 4.731890 4.511387 4.324742 2.880356 3.846250 33 H 4.530840 3.788870 5.112768 4.667987 4.873974 34 C 6.210022 6.484890 5.781229 3.726088 4.590037 35 H 5.598619 6.146571 5.320202 3.027259 3.773617 36 H 6.644403 6.905780 6.435109 4.172596 4.921210 37 C 7.465950 7.739601 6.833590 5.007507 5.866935 38 H 7.323957 7.596179 6.494062 5.006183 5.899222 39 H 8.152818 8.225877 7.437086 5.771841 6.691552 40 C 8.349942 8.858808 7.910340 5.793865 6.470759 41 H 8.682515 9.178390 8.405755 6.093633 6.711608 42 H 7.907547 8.617179 7.583010 5.371904 5.919512 43 C 9.667712 10.144889 9.079199 7.164228 7.859767 44 H 9.555723 10.033187 8.823946 7.160559 7.881115 45 H 10.206791 10.519886 9.540789 7.717284 8.492544 46 C 10.671330 11.310750 10.235628 8.141496 8.698993 47 H 11.605478 12.212160 11.077934 9.105554 9.688961 48 H 10.980564 11.609281 10.667296 8.405169 8.927750 49 H 10.370301 11.163971 10.023842 7.889791 8.340056 26 27 28 29 30 26 H 0.000000 27 H 1.775767 0.000000 28 O 2.558507 3.207722 0.000000 29 H 3.133387 3.100241 1.996041 0.000000 30 C 3.547778 2.908095 2.707663 1.110391 0.000000 31 H 4.610882 3.976464 3.347783 1.763885 1.104903 32 O 3.316711 2.401677 2.546339 2.033731 1.386928 33 H 5.591518 4.752747 5.169872 5.959021 5.506103 34 C 3.774058 2.861332 3.876823 2.169081 1.536379 35 H 3.018481 2.166894 3.815751 2.481192 2.165498 36 H 4.462670 3.167506 4.644823 3.070227 2.157829 37 C 4.805746 4.235774 4.756848 2.819093 2.549120 38 H 4.576204 4.429276 4.420148 2.589190 2.771765 39 H 5.634210 4.995842 5.156303 3.161539 2.770145 40 C 5.608236 4.939423 6.076729 4.238183 3.927311 41 H 6.095360 5.125117 6.600061 4.768563 4.215706 42 H 5.131583 4.572151 6.041886 4.409653 4.216025 43 C 6.846047 6.381149 7.150282 5.273088 5.114986 44 H 6.684332 6.508445 6.928521 5.151668 5.227216 45 H 7.450199 6.908724 7.421121 5.463026 5.228206 46 C 7.855142 7.324400 8.480851 6.659058 6.450242 47 H 8.754212 8.324170 9.264773 7.430884 7.291214 48 H 8.255145 7.499755 8.905259 7.049256 6.672981 49 H 7.562809 7.126327 8.494043 6.807225 6.670052 31 32 33 34 35 31 H 0.000000 32 O 2.052173 0.000000 33 H 5.908135 4.125076 0.000000 34 C 2.170470 2.447573 6.357950 0.000000 35 H 3.072882 2.746370 6.366200 1.094438 0.000000 36 H 2.557426 2.667478 6.168664 1.096398 1.759507 37 C 2.724153 3.790452 7.826199 1.533656 2.160544 38 H 3.008899 4.087975 8.188044 2.161036 2.511709 39 H 2.487305 4.039788 8.040120 2.162174 3.064846 40 C 4.174565 5.007107 8.842425 2.562927 2.792269 41 H 4.395865 5.125210 8.715300 2.789204 3.112657 42 H 4.710499 5.161975 8.850080 2.786763 2.567365 43 C 5.172351 6.328475 10.277252 3.937674 4.223414 44 H 5.325860 6.508497 10.552570 4.219422 4.410871 45 H 5.051283 6.480613 10.441049 4.222091 4.749619 46 C 6.579451 7.566061 11.357069 5.122673 5.241636 47 H 7.334953 8.474847 12.345627 6.050832 6.218157 48 H 6.761575 7.690798 11.307061 5.285584 5.466710 49 H 6.969008 7.711824 11.407552 5.280733 5.169616 36 37 38 39 40 36 H 0.000000 37 C 2.162802 0.000000 38 H 3.066413 1.097861 0.000000 39 H 2.511996 1.097576 1.755442 0.000000 40 C 2.797865 1.532892 2.158845 2.158240 0.000000 41 H 2.575248 2.159823 3.063711 2.509567 1.097880 42 H 3.116398 2.159827 2.511613 3.063151 1.097783 43 C 4.229454 2.565912 2.789669 2.790751 1.533131 44 H 4.753067 2.789192 2.563082 3.107734 2.157810 45 H 4.418448 2.790278 3.106683 2.565585 2.158309 46 C 5.248916 3.934655 4.218168 4.219100 2.559765 47 H 6.226289 4.743268 4.896147 4.898722 3.510734 48 H 5.181656 4.258423 4.779829 4.443498 2.828950 49 H 5.468777 4.255980 4.442110 4.778485 2.826038 41 42 43 44 45 41 H 0.000000 42 H 1.755426 0.000000 43 C 2.158631 2.158444 0.000000 44 H 3.061688 2.508904 1.096930 0.000000 45 H 2.509275 3.061855 1.096877 1.753941 0.000000 46 C 2.782873 2.781992 1.531678 2.160260 2.160226 47 H 3.787988 3.785825 2.183279 2.501367 2.503235 48 H 2.606422 3.145575 2.180238 3.077918 2.523754 49 H 3.142330 2.602266 2.180157 2.525702 3.077880 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094834 1.767134 0.000000 49 H 1.094826 1.767250 1.767003 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8252222 0.1657036 0.1565079 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.4609671302 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02035 SCF Done: E(RB3LYP) = -795.603287295 A.U. after 11 cycles Convg = 0.2242D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000391541 -0.000200183 0.000241344 2 6 0.000063076 -0.000329132 -0.000126397 3 6 0.000125432 0.000279628 -0.000030018 4 1 0.000038808 -0.000041452 0.000073472 5 1 -0.000037522 -0.000021009 -0.000004674 6 6 -0.000132356 -0.000007980 0.000114355 7 1 -0.000002986 -0.000030637 -0.000012104 8 6 -0.000154304 0.000087434 0.000096024 9 1 0.000022250 -0.000017204 -0.000017841 10 1 -0.000002142 -0.000006569 0.000002670 11 1 0.000022842 -0.000003050 -0.000008174 12 6 -0.000047126 0.000577502 -0.000055777 13 1 0.000004192 -0.000034255 -0.000008781 14 1 -0.000047025 -0.000032217 -0.000026306 15 1 0.000419333 -0.000351196 0.000504553 16 6 0.000058459 0.000246460 -0.000176081 17 6 0.000245862 -0.000123113 0.000024297 18 1 0.000147662 -0.000076194 -0.000012801 19 1 -0.000040487 -0.000022334 0.000010573 20 6 -0.000094999 -0.000071290 0.000065943 21 1 0.000022179 0.000016250 0.000018546 22 1 -0.000015318 0.000010478 -0.000012840 23 1 0.000014688 -0.000008895 0.000015915 24 6 0.000045978 -0.000194660 0.000081431 25 1 -0.000008738 0.000058070 0.000012491 26 1 -0.000035409 -0.000002530 -0.000045313 27 1 0.000154605 0.000166977 0.000192507 28 8 -0.000125542 -0.000056876 -0.000009573 29 1 0.000067403 0.000289092 -0.000007179 30 6 0.000770833 -0.000486093 -0.000993101 31 1 -0.000158141 0.000084122 0.000171771 32 8 -0.000911640 0.000173142 -0.000266919 33 1 0.000014011 0.000013121 -0.000017111 34 6 -0.000162532 0.000045480 0.000152545 35 1 0.000094047 0.000040725 0.000025684 36 1 -0.000017665 0.000009662 0.000061238 37 6 0.000145051 0.000013688 -0.000112211 38 1 -0.000014095 0.000016442 0.000026744 39 1 -0.000007121 -0.000011460 0.000015165 40 6 -0.000068100 -0.000021938 0.000049413 41 1 0.000010750 0.000000370 -0.000007635 42 1 -0.000009660 0.000003783 -0.000002883 43 6 0.000001904 0.000008188 -0.000020042 44 1 -0.000008677 0.000002497 0.000011740 45 1 0.000006662 0.000001451 0.000005524 46 6 -0.000006071 -0.000007905 0.000004266 47 1 -0.000003128 0.000004687 0.000000724 48 1 0.000005892 0.000007846 -0.000003062 49 1 0.000000407 0.000001076 -0.000002112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993101 RMS 0.000181669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222576 RMS 0.000048165 Search for a local minimum. Step number 15 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.69D-05 DEPred=-1.17D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 7.69D-02 DXNew= 3.8262D+00 2.3082D-01 Trust test= 1.44D+00 RLast= 7.69D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00115 0.00171 0.00229 0.00247 0.00255 Eigenvalues --- 0.00295 0.00329 0.00347 0.00441 0.00671 Eigenvalues --- 0.00850 0.01001 0.01167 0.01290 0.01523 Eigenvalues --- 0.01937 0.02114 0.02299 0.02468 0.02617 Eigenvalues --- 0.02847 0.03025 0.03047 0.03168 0.03271 Eigenvalues --- 0.03408 0.03434 0.03440 0.03448 0.03542 Eigenvalues --- 0.03945 0.04165 0.04317 0.04451 0.04726 Eigenvalues --- 0.04750 0.04792 0.04796 0.04822 0.04905 Eigenvalues --- 0.04985 0.05052 0.05139 0.05197 0.05378 Eigenvalues --- 0.05450 0.05490 0.05637 0.05784 0.05787 Eigenvalues --- 0.05860 0.05960 0.06009 0.06105 0.06354 Eigenvalues --- 0.06569 0.07080 0.07339 0.07495 0.08084 Eigenvalues --- 0.08158 0.08441 0.08472 0.08520 0.08806 Eigenvalues --- 0.09014 0.09070 0.09879 0.10354 0.10645 Eigenvalues --- 0.11148 0.11205 0.11303 0.11380 0.12286 Eigenvalues --- 0.12306 0.12343 0.13215 0.14593 0.14976 Eigenvalues --- 0.15991 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16054 0.16111 0.16152 0.16862 Eigenvalues --- 0.19999 0.21726 0.21904 0.21928 0.22002 Eigenvalues --- 0.22159 0.23042 0.24108 0.24398 0.25347 Eigenvalues --- 0.26266 0.26836 0.27282 0.27856 0.28117 Eigenvalues --- 0.28151 0.28514 0.28846 0.29167 0.29279 Eigenvalues --- 0.29517 0.29962 0.30787 0.31930 0.32514 Eigenvalues --- 0.33370 0.33924 0.33971 0.34029 0.34032 Eigenvalues --- 0.34061 0.34102 0.34143 0.34260 0.34260 Eigenvalues --- 0.34301 0.34328 0.34370 0.34381 0.34542 Eigenvalues --- 0.34614 0.34627 0.34739 0.34783 0.34916 Eigenvalues --- 0.34929 0.34957 0.35378 0.35478 0.36406 Eigenvalues --- 0.776381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.73758286D-06. DIIS coeffs: 2.26857 -1.16512 -0.40871 0.27824 0.02701 Iteration 1 RMS(Cart)= 0.00629256 RMS(Int)= 0.00010621 Iteration 2 RMS(Cart)= 0.00012711 RMS(Int)= 0.00006846 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97093 0.00000 0.00084 0.00082 0.00163 2.97256 R2 2.96839 0.00008 0.00077 0.00055 0.00122 2.96962 R3 2.35476 0.00006 0.00053 0.00013 0.00057 2.35532 R4 4.60394 -0.00015 0.00792 0.00056 0.00845 4.61239 R5 4.98721 -0.00022 0.00211 -0.00280 -0.00073 4.98648 R6 3.48917 -0.00004 -0.00332 -0.00521 -0.00855 3.48062 R7 2.90233 0.00008 -0.00026 0.00045 0.00028 2.90262 R8 2.91306 -0.00011 -0.00073 -0.00003 -0.00076 2.91230 R9 2.89354 -0.00015 -0.00056 0.00007 -0.00026 2.89329 R10 2.06197 0.00004 0.00093 -0.00037 0.00055 2.06252 R11 2.06885 -0.00001 -0.00011 0.00012 0.00000 2.06886 R12 2.89272 -0.00012 -0.00056 -0.00020 -0.00064 2.89208 R13 4.67068 0.00007 0.01025 0.00570 0.01584 4.68652 R14 2.06797 0.00001 0.00014 -0.00008 0.00006 2.06803 R15 2.89300 -0.00014 -0.00083 0.00001 -0.00069 2.89231 R16 2.06715 0.00000 -0.00004 0.00004 0.00000 2.06715 R17 2.06374 0.00003 0.00001 0.00006 0.00007 2.06381 R18 2.05412 -0.00001 0.00019 -0.00009 0.00010 2.05422 R19 2.06117 -0.00001 -0.00019 0.00002 -0.00017 2.06100 R20 2.06427 0.00003 -0.00003 0.00002 -0.00001 2.06426 R21 2.06118 0.00006 -0.00003 0.00016 0.00013 2.06131 R22 2.05294 0.00013 -0.00025 0.00016 0.00003 2.05296 R23 4.95891 -0.00005 0.00728 0.00352 0.01060 4.96950 R24 4.49647 0.00012 -0.00298 0.00114 -0.00182 4.49465 R25 2.90201 0.00011 0.00033 0.00013 0.00051 2.90253 R26 2.91353 -0.00010 -0.00011 -0.00021 -0.00032 2.91321 R27 2.89061 0.00002 0.00026 -0.00008 0.00039 2.89100 R28 2.06249 -0.00004 0.00049 -0.00026 0.00018 2.06267 R29 2.06886 -0.00003 -0.00013 0.00007 -0.00006 2.06880 R30 4.66315 0.00005 0.01203 0.00362 0.01553 4.67868 R31 2.06366 0.00001 0.00000 -0.00001 0.00000 2.06366 R32 2.05406 -0.00001 -0.00001 0.00005 0.00005 2.05411 R33 2.06108 -0.00001 -0.00023 0.00007 -0.00016 2.06092 R34 2.06439 0.00005 -0.00002 0.00013 0.00010 2.06449 R35 2.06135 0.00006 0.00014 0.00007 0.00021 2.06156 R36 2.05168 0.00007 -0.00013 0.00020 0.00019 2.05187 R37 4.53851 0.00000 -0.00356 -0.00184 -0.00546 4.53306 R38 3.77197 -0.00008 0.01423 0.00077 0.01499 3.78696 R39 5.11674 -0.00013 0.00821 -0.00189 0.00627 5.12301 R40 4.81188 0.00003 0.00070 -0.00401 -0.00322 4.80867 R41 2.09833 -0.00010 -0.00077 -0.00045 -0.00130 2.09704 R42 2.08796 -0.00001 0.00039 -0.00056 -0.00017 2.08779 R43 2.62091 -0.00017 0.00049 0.00005 0.00077 2.62168 R44 2.90334 0.00019 -0.00020 0.00031 0.00011 2.90344 R45 2.06819 0.00001 0.00041 -0.00024 0.00017 2.06835 R46 2.07189 0.00005 0.00014 -0.00009 0.00005 2.07194 R47 2.89819 -0.00006 -0.00018 0.00011 -0.00007 2.89812 R48 2.07466 -0.00002 -0.00009 0.00002 -0.00007 2.07458 R49 2.07412 0.00002 -0.00008 0.00003 -0.00005 2.07407 R50 2.89675 0.00006 0.00015 0.00004 0.00019 2.89694 R51 2.07469 0.00000 -0.00004 0.00003 -0.00001 2.07469 R52 2.07451 0.00001 -0.00006 0.00004 -0.00003 2.07448 R53 2.89720 0.00000 0.00018 -0.00014 0.00004 2.89724 R54 2.07290 -0.00001 -0.00005 0.00002 -0.00003 2.07287 R55 2.07280 0.00000 0.00002 0.00000 0.00002 2.07281 R56 2.89445 0.00000 0.00004 -0.00006 -0.00002 2.89443 R57 2.06702 0.00000 0.00004 -0.00004 0.00000 2.06702 R58 2.06894 0.00000 -0.00001 0.00001 0.00000 2.06893 R59 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A1 2.06700 -0.00003 -0.00066 0.00013 -0.00045 2.06656 A2 1.99406 0.00001 -0.00056 -0.00009 -0.00067 1.99339 A3 2.03819 0.00003 0.00017 0.00069 0.00083 2.03902 A4 1.89990 -0.00002 -0.00013 0.00018 0.00003 1.89993 A5 1.72080 0.00001 0.00030 0.00073 0.00098 1.72179 A6 1.99519 0.00001 0.00007 -0.00065 -0.00063 1.99455 A7 2.11895 -0.00001 -0.00019 -0.00050 -0.00073 2.11822 A8 2.00802 0.00002 -0.00040 0.00029 -0.00014 2.00788 A9 1.72496 -0.00002 -0.00069 -0.00013 -0.00087 1.72409 A10 0.95336 -0.00001 -0.00113 0.00019 -0.00085 0.95251 A11 1.91190 0.00000 0.00104 0.00006 0.00111 1.91300 A12 1.88999 -0.00006 -0.00057 -0.00047 -0.00103 1.88896 A13 1.88981 0.00001 0.00020 0.00000 0.00014 1.88995 A14 1.95636 0.00003 -0.00005 0.00024 0.00015 1.95652 A15 1.93400 -0.00004 -0.00165 -0.00023 -0.00180 1.93220 A16 1.87998 0.00005 0.00105 0.00039 0.00145 1.88143 A17 1.89111 -0.00003 -0.00022 0.00006 -0.00011 1.89100 A18 1.87042 -0.00002 -0.00039 -0.00031 -0.00070 1.86972 A19 1.99319 0.00004 0.00023 0.00032 0.00050 1.99369 A20 1.87393 0.00001 -0.00058 -0.00043 -0.00104 1.87289 A21 1.90709 0.00001 0.00154 -0.00022 0.00131 1.90840 A22 1.92411 0.00000 -0.00067 0.00052 -0.00010 1.92400 A23 1.78032 -0.00001 -0.00275 -0.00159 -0.00440 1.77592 A24 1.93318 -0.00002 -0.00023 -0.00044 -0.00066 1.93252 A25 1.93670 0.00001 0.00005 0.00000 0.00005 1.93675 A26 1.90470 0.00001 -0.00001 0.00041 0.00040 1.90510 A27 1.93221 0.00001 -0.00028 0.00002 -0.00025 1.93196 A28 1.84920 0.00000 0.00055 -0.00031 0.00024 1.84944 A29 1.90548 0.00000 -0.00006 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-0.00007 0.00320 0.00063 0.00384 1.32256 D171 0.15367 0.00006 -0.00459 -0.00209 -0.00673 0.14694 D172 -2.50978 0.00008 0.00443 0.00326 0.00777 -2.50201 D173 -2.95352 0.00009 0.00235 0.00197 0.00432 -2.94920 D174 2.30642 -0.00004 -0.00335 -0.00266 -0.00604 2.30038 D175 -0.35703 -0.00002 0.00568 0.00268 0.00846 -0.34857 D176 -0.80077 0.00000 0.00359 0.00139 0.00501 -0.79576 D177 0.31688 -0.00001 0.01240 0.00010 0.01252 0.32939 D178 -1.71863 0.00000 0.01206 0.00041 0.01248 -1.70615 D179 2.44435 0.00002 0.01241 0.00036 0.01278 2.45713 D180 2.49161 -0.00002 -0.00062 -0.00478 -0.00537 2.48624 D181 0.45610 -0.00001 -0.00096 -0.00447 -0.00541 0.45070 D182 -1.66410 0.00001 -0.00061 -0.00452 -0.00511 -1.66920 D183 -0.30967 -0.00006 0.01269 -0.00082 0.01182 -0.29785 D184 -2.34518 -0.00006 0.01235 -0.00051 0.01178 -2.33340 D185 1.81780 -0.00004 0.01269 -0.00056 0.01208 1.82988 D186 -1.01389 -0.00001 0.00888 -0.00160 0.00728 -1.00661 D187 -3.04940 -0.00001 0.00854 -0.00130 0.00724 -3.04215 D188 1.11359 0.00001 0.00888 -0.00134 0.00754 1.12113 D189 -3.02047 0.00000 0.00877 -0.00181 0.00696 -3.01351 D190 1.22720 0.00000 0.00843 -0.00151 0.00693 1.23413 D191 -0.89300 0.00002 0.00878 -0.00155 0.00723 -0.88577 D192 1.10103 -0.00002 0.00915 -0.00201 0.00716 1.10819 D193 -0.93448 -0.00002 0.00881 -0.00171 0.00712 -0.92736 D194 -3.05468 0.00000 0.00916 -0.00175 0.00742 -3.04726 D195 -1.01463 0.00001 0.00345 -0.00035 0.00311 -1.01152 D196 1.00766 0.00001 0.00353 -0.00039 0.00315 1.01080 D197 3.13843 0.00000 0.00311 -0.00045 0.00266 3.14109 D198 1.11483 -0.00001 0.00323 -0.00041 0.00282 1.11765 D199 3.13712 0.00000 0.00331 -0.00045 0.00286 3.13998 D200 -1.01529 -0.00001 0.00288 -0.00051 0.00238 -1.01291 D201 -3.12910 0.00000 0.00319 -0.00019 0.00300 -3.12610 D202 -1.10681 0.00000 0.00327 -0.00023 0.00304 -1.10377 D203 1.02397 -0.00001 0.00285 -0.00029 0.00255 1.02652 D204 -1.01288 0.00002 0.00139 0.00188 0.00327 -1.00960 D205 1.00725 0.00002 0.00135 0.00198 0.00332 1.01057 D206 3.13871 0.00002 0.00153 0.00194 0.00346 -3.14101 D207 3.13904 -0.00001 0.00091 0.00160 0.00251 3.14155 D208 -1.12402 -0.00001 0.00087 0.00169 0.00256 -1.12146 D209 1.00744 -0.00001 0.00105 0.00165 0.00270 1.01014 D210 1.12037 0.00001 0.00098 0.00168 0.00266 1.12303 D211 3.14049 0.00001 0.00094 0.00177 0.00271 -3.13999 D212 -1.01123 0.00001 0.00112 0.00173 0.00285 -1.00838 D213 -1.00858 0.00000 -0.00075 0.00058 -0.00017 -1.00875 D214 1.00961 0.00000 -0.00079 0.00069 -0.00010 1.00951 D215 -3.14081 0.00000 -0.00081 0.00057 -0.00024 -3.14105 D216 -3.14123 0.00000 -0.00062 0.00065 0.00003 -3.14119 D217 -1.12305 0.00001 -0.00065 0.00076 0.00011 -1.12294 D218 1.00973 0.00000 -0.00067 0.00064 -0.00003 1.00969 D219 1.12409 0.00000 -0.00052 0.00053 0.00001 1.12410 D220 -3.14091 0.00001 -0.00056 0.00065 0.00009 -3.14083 D221 -1.00814 0.00001 -0.00058 0.00052 -0.00006 -1.00820 D222 3.13848 0.00001 -0.00081 0.00075 -0.00006 3.13842 D223 -1.04855 0.00001 -0.00068 0.00072 0.00004 -1.04850 D224 1.04214 0.00001 -0.00081 0.00080 -0.00001 1.04213 D225 1.00907 0.00000 -0.00090 0.00071 -0.00019 1.00888 D226 3.10524 0.00000 -0.00077 0.00068 -0.00009 3.10514 D227 -1.08726 0.00000 -0.00090 0.00075 -0.00015 -1.08741 D228 -1.01436 0.00000 -0.00091 0.00059 -0.00032 -1.01468 D229 1.08180 0.00000 -0.00078 0.00056 -0.00022 1.08158 D230 -3.11070 0.00000 -0.00091 0.00063 -0.00028 -3.11097 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.029870 0.001800 NO RMS Displacement 0.006283 0.001200 NO Predicted change in Energy=-1.529680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456055 -0.025326 -0.348282 2 6 0 2.587611 -1.117983 -0.341511 3 6 0 3.754084 -0.646547 0.539611 4 1 0 3.444535 -0.713474 1.584092 5 1 0 4.574031 -1.357761 0.396680 6 6 0 4.230338 0.777172 0.242281 7 1 0 4.672745 0.836818 -0.756885 8 6 0 3.025232 -1.367841 -1.797915 9 1 0 3.619691 -2.283864 -1.813662 10 1 0 3.641956 -0.574027 -2.211657 11 1 0 2.158471 -1.515809 -2.443136 12 6 0 1.993457 -2.421517 0.198793 13 1 0 2.770913 -3.187919 0.160890 14 1 0 1.155399 -2.757662 -0.413173 15 1 0 1.665369 -2.308575 1.228272 16 6 0 1.872579 1.481192 -0.510690 17 6 0 3.082974 1.779832 0.386476 18 1 0 2.747606 1.801433 1.424972 19 1 0 3.427333 2.788447 0.136246 20 6 0 2.180972 1.736182 -1.999457 21 1 0 2.234717 2.816891 -2.146871 22 1 0 3.128749 1.316992 -2.327383 23 1 0 1.383139 1.346613 -2.632770 24 6 0 0.678093 2.354641 -0.122446 25 1 0 0.946268 3.397530 -0.306779 26 1 0 -0.197571 2.117014 -0.728151 27 1 0 0.432013 2.235587 0.928381 28 8 0 0.437989 -0.347721 -0.990990 29 1 0 -0.685968 -0.651695 0.640033 30 6 0 -0.214152 -0.514840 1.635073 31 1 0 -0.174544 -1.523012 2.085220 32 8 0 1.067915 -0.017285 1.452201 33 1 0 5.029073 1.041778 0.941276 34 6 0 -1.109111 0.394522 2.491078 35 1 0 -1.256057 1.351749 1.981067 36 1 0 -0.596303 0.612976 3.435243 37 6 0 -2.472336 -0.243912 2.784339 38 1 0 -2.976156 -0.475830 1.836925 39 1 0 -2.322436 -1.204228 3.294182 40 6 0 -3.388175 0.640580 3.638142 41 1 0 -2.885453 0.873221 4.586026 42 1 0 -3.540918 1.601238 3.129317 43 6 0 -4.752228 0.006744 3.935067 44 1 0 -5.254410 -0.226102 2.988062 45 1 0 -4.600209 -0.952851 4.444209 46 6 0 -5.660734 0.897520 4.787793 47 1 0 -6.625365 0.418384 4.978465 48 1 0 -5.201027 1.117146 5.756860 49 1 0 -5.856307 1.852846 4.290028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.573010 0.000000 3 C 2.540710 1.535998 0.000000 4 H 2.856863 2.146135 1.091440 0.000000 5 H 3.471617 2.132671 1.094791 1.760913 0.000000 6 C 2.947781 2.575069 1.530424 2.154059 2.167926 7 H 3.355196 2.888177 2.173755 3.064650 2.481256 8 C 2.523113 1.541121 2.552551 3.470156 2.686098 9 H 3.453933 2.142825 2.869977 3.747204 2.579543 10 H 2.924278 2.214718 2.754507 3.803437 2.878614 11 H 2.665209 2.181571 3.492618 4.303053 3.731550 12 C 2.515913 1.531061 2.523189 2.634785 2.798231 13 H 3.462673 2.137906 2.751114 2.932942 2.579983 14 H 2.749593 2.178282 3.481059 3.661682 3.781882 15 H 2.782545 2.175376 2.756687 2.415861 3.171106 16 C 1.571454 2.701038 3.028278 3.416975 4.022538 17 C 2.538765 3.028644 2.522133 2.789550 3.473881 18 H 2.854747 3.415999 2.790962 2.614533 3.791269 19 H 3.469586 4.024125 3.473997 3.789460 4.309731 20 C 2.520872 3.325717 3.820856 4.520976 4.587012 21 H 3.452454 4.343627 4.639080 5.277047 5.419387 22 H 2.918315 3.188357 3.530748 4.418388 4.082114 23 H 2.665787 3.574193 4.433742 5.125938 5.164590 24 C 2.514055 3.969051 4.348238 4.469766 5.406455 25 H 3.460860 4.804693 4.995475 5.168857 6.022318 26 H 2.732837 4.286249 4.985987 5.159754 6.008950 27 H 2.791104 4.183976 4.415200 4.266404 5.509189 28 O 1.246383 2.374026 3.664495 3.975442 4.478019 29 H 2.440772 3.449227 4.441191 4.237466 5.312752 30 C 2.638733 3.481457 4.118772 3.664430 5.017054 31 H 3.289961 3.698996 4.311753 3.742220 5.042563 32 O 1.841862 2.595846 2.905908 2.480000 3.899212 33 H 3.945647 3.502977 2.153455 2.450486 2.502285 34 C 3.849456 4.896630 5.342538 4.773465 6.305165 35 H 3.831156 5.125204 5.583233 5.149592 6.621303 36 H 4.351397 5.234252 5.375588 4.638383 6.312608 37 C 5.029250 6.011489 6.630930 6.055613 7.522823 38 H 4.962114 6.009446 6.856260 6.430059 7.736758 39 H 5.379066 6.110177 6.694981 6.035164 7.482002 40 C 6.308849 7.391901 7.891100 7.262128 8.825937 41 H 6.633511 7.628888 7.922539 7.183172 8.841482 42 H 6.301520 7.549813 8.060780 7.519453 9.059547 43 C 7.542605 8.568976 9.182225 8.557612 10.067828 44 H 7.496789 8.566142 9.344766 8.824982 10.227129 45 H 7.778599 8.636848 9.226805 8.541398 10.035593 46 C 8.824942 9.920041 10.443658 9.785956 11.363036 47 H 9.689193 10.749023 11.338892 10.686709 12.230042 48 H 9.104655 10.141440 10.513054 9.772865 11.419652 49 H 8.860705 10.078528 10.614717 10.020666 11.586980 6 7 8 9 10 6 C 0.000000 7 H 1.094356 0.000000 8 C 3.196210 2.942543 0.000000 9 H 3.737611 3.458953 1.092121 0.000000 10 H 2.862472 2.273625 1.087047 1.755688 0.000000 11 H 4.094125 3.834040 1.090633 1.766723 1.772361 12 C 3.903478 4.325349 2.482264 2.591054 3.455580 13 H 4.225931 4.545083 2.685941 2.331651 3.635949 14 H 4.730743 5.040848 2.710238 2.873777 3.766400 15 H 4.131958 4.783164 3.448480 3.615709 4.329973 16 C 2.573254 2.883879 3.332049 4.350378 3.201235 17 C 1.530544 2.173459 3.831807 4.652129 3.550128 18 H 2.155542 3.065476 4.528617 5.285730 4.434833 19 H 2.168246 2.481450 4.601891 5.437600 4.106695 20 C 3.185120 2.926050 3.223097 4.273781 2.741636 21 H 3.721694 3.434637 4.273016 5.295932 3.671900 22 H 2.847469 2.254097 2.738499 3.670300 1.962836 23 H 4.086163 3.821039 3.280505 4.342058 2.994737 24 C 3.903829 4.320132 4.708835 5.747082 4.661157 25 H 4.237082 4.543839 5.408728 6.457254 5.164161 26 H 4.726869 5.035841 4.865703 5.926006 4.917769 27 H 4.126134 4.772890 5.209814 6.172968 5.296933 28 O 4.143459 4.403532 2.895790 3.814271 3.436079 29 H 5.135166 5.734357 4.497717 5.217595 5.183540 30 C 4.833493 5.606265 4.796522 5.451750 5.447054 31 H 5.300024 6.094470 5.034022 5.493305 5.824894 32 O 3.477929 4.313276 4.027201 4.723856 4.512151 33 H 1.093886 1.747206 4.162308 4.542679 3.804721 34 C 5.806309 6.646408 6.212421 6.932973 6.754734 35 H 5.783947 6.550742 6.325054 7.168722 6.728898 36 H 5.789510 6.736980 6.665215 7.329208 7.159559 37 C 7.240892 8.047386 7.244551 7.900368 7.902754 38 H 7.486418 8.182699 7.072793 7.752481 7.758869 39 H 7.495258 8.337240 7.386053 7.909776 8.141584 40 C 8.342198 9.183311 8.643857 9.347980 9.225950 41 H 8.337376 9.256046 8.984056 9.656091 9.534678 42 H 8.331055 9.118726 8.729684 9.528976 9.211485 43 C 9.742521 10.560944 9.759377 10.410754 10.420260 44 H 9.925035 10.663153 9.631283 10.297602 10.310356 45 H 9.931150 10.781557 9.863249 10.416300 10.600818 46 C 10.886206 11.727230 11.133257 11.824835 11.734470 47 H 11.849323 12.677406 11.926607 12.585560 12.573806 48 H 10.930544 11.832110 11.442076 12.111347 12.023130 49 H 10.921618 11.720263 11.239111 12.006746 11.763444 11 12 13 14 15 11 H 0.000000 12 C 2.797735 0.000000 13 H 3.154677 1.092359 0.000000 14 H 2.582460 1.090797 1.767642 0.000000 15 H 3.788253 1.086382 1.770531 1.776539 0.000000 16 C 3.577443 3.968515 4.801940 4.300203 4.174837 17 C 4.441020 4.344376 4.982653 4.994381 4.408321 18 H 5.129662 4.461564 5.147046 5.167131 4.254655 19 H 5.175891 5.404039 6.012358 6.018544 5.502424 20 C 3.282195 4.706795 5.409427 4.874703 5.200398 21 H 4.343487 5.744672 6.455309 5.936858 6.163290 22 H 2.996598 4.652623 5.158854 4.915396 5.284780 23 H 2.971626 4.752792 5.503857 4.671568 5.324256 24 C 4.749474 4.964379 5.931286 5.142760 4.954264 25 H 5.493119 5.934098 6.849539 6.159663 5.952573 26 H 4.657199 5.124264 6.143664 5.068747 5.184975 27 H 5.331112 4.965785 5.955998 5.220689 4.718104 28 O 2.536378 2.852313 3.851764 2.579993 3.205703 29 H 4.282926 3.241339 4.314167 2.989142 2.935993 30 C 4.823180 3.251439 4.269565 3.331851 2.629747 31 H 5.094017 3.011004 3.892387 3.087892 2.176407 32 O 4.313762 2.864959 3.823691 3.316164 2.378467 33 H 5.122094 4.664831 4.857842 5.592462 4.756231 34 C 6.218755 4.776042 5.772196 4.847570 4.074205 35 H 6.281358 5.288986 6.335465 5.332425 4.743352 36 H 6.831972 5.137082 6.042047 5.407399 4.303642 37 C 7.098492 5.600921 6.560589 5.450090 4.879014 38 H 6.764973 5.582672 6.572162 5.228713 5.027242 39 H 7.286455 5.448868 6.300378 5.315353 4.624949 40 C 8.508657 7.082904 8.042578 6.971748 6.327977 41 H 8.975397 7.342130 8.250404 7.382667 6.489092 42 H 8.558694 7.443107 8.460898 7.321519 6.782775 43 C 9.526667 8.084582 9.002663 7.838953 7.339822 44 H 9.279658 8.070405 9.009499 7.685235 7.437532 45 H 9.666033 7.978532 8.813387 7.744580 7.172008 46 C 10.920186 9.521637 10.449484 9.320411 8.753343 47 H 11.660919 10.256432 11.158158 9.984854 9.499290 48 H 11.328485 9.755759 10.648957 9.668898 8.910166 49 H 10.996363 9.829912 10.811476 9.619818 9.125096 16 17 18 19 20 16 C 0.000000 17 C 1.535951 0.000000 18 H 2.148258 1.091519 0.000000 19 H 2.131830 1.094761 1.759842 0.000000 20 C 1.541607 2.551115 3.471606 2.687360 0.000000 21 H 2.142970 2.865812 3.748636 2.575998 1.092040 22 H 2.214791 2.753424 3.802647 2.885100 1.086986 23 H 2.181946 3.491842 4.305102 3.731630 1.090590 24 C 1.529851 2.524452 2.642618 2.795252 2.482802 25 H 2.138220 2.768223 2.965014 2.592862 2.673898 26 H 2.176483 3.481100 3.661911 3.786546 2.723732 27 H 2.171466 2.743896 2.407709 3.147232 3.446809 28 O 2.373534 3.663310 3.973672 4.476873 2.897869 29 H 3.524136 4.492387 4.292248 5.385873 4.570362 30 C 3.597623 4.206608 3.765803 5.139903 4.900359 31 H 4.467069 4.940236 4.475133 5.946486 5.731961 32 O 2.597280 2.902734 2.475851 3.894962 4.028335 33 H 3.502105 2.154027 2.452780 2.502898 4.152323 34 C 4.368288 4.891013 4.241491 5.644062 5.726220 35 H 4.001746 4.642538 4.067034 5.234654 5.273094 36 H 4.734930 4.918700 4.078644 5.639654 6.205707 37 C 5.719396 6.380185 5.768805 7.142388 6.961232 38 H 5.731619 6.626074 6.173903 7.385965 6.797557 39 H 6.267909 6.824795 6.183305 7.679444 7.546476 40 C 6.752405 7.331234 6.625217 7.957874 7.999891 41 H 6.998930 7.353930 6.525733 7.957380 8.353559 42 H 6.524570 7.171542 6.518466 7.676227 7.685217 43 C 8.113373 8.782182 8.109808 9.437909 9.288637 44 H 8.120966 8.961249 8.401571 9.622527 9.165741 45 H 8.507208 9.108461 8.407868 9.848720 9.733249 46 C 9.228511 9.828657 9.100868 10.382941 10.404925 47 H 10.172288 10.825514 10.118929 11.407060 11.312805 48 H 9.457833 9.894688 9.078230 10.432312 10.725556 49 H 9.106081 9.754680 9.068545 10.213483 10.206326 21 22 23 24 25 21 H 0.000000 22 H 1.755442 0.000000 23 H 1.767201 1.772369 0.000000 24 C 2.595197 3.456035 2.795521 0.000000 25 H 2.320168 3.629698 3.131669 1.092481 0.000000 26 H 2.901485 3.776504 2.592245 1.090931 1.767949 27 H 3.611762 4.326222 3.791663 1.085802 1.772058 28 O 3.818254 3.434735 2.541558 2.848645 3.841016 29 H 5.322436 5.218558 4.357256 3.388229 4.467312 30 C 5.603614 5.498332 4.922482 3.481220 4.519293 31 H 6.523027 6.200680 5.737643 4.542793 5.584766 32 O 4.727293 4.506949 4.318168 2.873588 3.843146 33 H 4.527262 3.790924 5.114642 4.667563 4.876116 34 C 6.209639 6.482899 5.776816 3.723798 4.590277 35 H 5.601072 6.147396 5.315343 3.028448 3.777525 36 H 6.635654 6.897790 6.424733 4.161085 4.912840 37 C 7.472730 7.741982 6.836632 5.012692 5.873838 38 H 7.339334 7.604310 6.504070 5.020382 5.914710 39 H 8.157334 8.226419 7.440890 5.774259 6.695336 40 C 8.355813 8.860887 7.911274 5.797807 6.476926 41 H 8.679049 9.174028 8.399762 6.087953 6.707739 42 H 7.916687 8.622113 7.583721 5.379743 5.930284 43 C 9.680097 10.151100 9.087049 7.173870 7.871693 44 H 9.576761 10.045519 8.838792 7.178446 7.901588 45 H 10.216139 10.523471 9.548383 7.723621 8.500654 46 C 10.682307 11.316214 10.241220 8.149502 8.709604 47 H 11.619995 12.219888 11.087319 9.116407 9.702513 48 H 10.984005 11.609483 10.667230 8.406050 8.930683 49 H 10.384012 11.171773 10.029506 7.900640 8.354144 26 27 28 29 30 26 H 0.000000 27 H 1.776100 0.000000 28 O 2.558894 3.218308 0.000000 29 H 3.126693 3.109570 2.003975 0.000000 30 C 3.537196 2.912352 2.710982 1.109704 0.000000 31 H 4.600584 3.979102 3.349563 1.763324 1.104813 32 O 3.303123 2.398790 2.544638 2.034256 1.387335 33 H 5.591147 4.749559 5.171307 5.968274 5.513241 34 C 3.763152 2.864718 3.881912 2.167945 1.536436 35 H 3.007638 2.176901 3.819832 2.477330 2.165509 36 H 4.444656 3.158268 4.645884 3.069305 2.158384 37 C 4.804802 4.245910 4.768006 2.820540 2.548256 38 H 4.585083 4.448916 4.435076 2.590065 2.769644 39 H 5.632483 5.001633 5.168777 3.166675 2.769975 40 C 5.605741 4.947797 6.086472 4.237990 3.927048 41 H 6.083766 5.122499 6.605988 4.768015 4.215529 42 H 5.130698 4.585925 6.050379 4.407152 4.216388 43 C 6.851550 6.394080 7.164498 5.274966 5.114309 44 H 6.698661 6.529748 6.946298 5.154128 5.226676 45 H 7.453899 6.917402 7.435793 5.466602 5.226911 46 C 7.858687 7.335330 8.493491 6.659751 6.449780 47 H 8.761698 8.337386 9.279671 7.432597 7.290599 48 H 8.251647 7.503084 8.915033 7.049573 6.672438 49 H 7.567906 7.140738 8.505870 6.806438 6.669980 31 32 33 34 35 31 H 0.000000 32 O 2.052225 0.000000 33 H 5.913069 4.132001 0.000000 34 C 2.171422 2.447098 6.363815 0.000000 35 H 3.073234 2.748598 6.378096 1.094526 0.000000 36 H 2.561813 2.664451 6.168354 1.096423 1.759456 37 C 2.721160 3.789370 7.830774 1.533618 2.161184 38 H 3.001211 4.088127 8.196890 2.161315 2.513874 39 H 2.485288 4.036856 8.038992 2.161744 3.065037 40 C 4.173742 5.006781 8.847831 2.563286 2.792416 41 H 4.398294 5.122790 8.715064 2.788073 3.109619 42 H 4.709942 5.164656 8.862577 2.788763 2.569302 43 C 5.168876 6.327658 10.281436 3.937991 4.224969 44 H 5.319975 6.509551 10.561575 4.220861 4.414802 45 H 5.047418 6.477269 10.438973 4.221125 4.749906 46 C 6.577322 7.565564 11.361712 5.123005 5.242635 47 H 7.331642 8.474131 12.349634 6.051175 6.219730 48 H 6.761428 7.688735 11.307098 5.285006 5.465751 49 H 6.967067 7.713332 11.417683 5.281931 5.171528 36 37 38 39 40 36 H 0.000000 37 C 2.162738 0.000000 38 H 3.066565 1.097822 0.000000 39 H 2.510312 1.097550 1.755424 0.000000 40 C 2.799372 1.532993 2.158823 2.158107 0.000000 41 H 2.575314 2.159798 3.063612 2.510307 1.097877 42 H 3.121060 2.159967 2.510667 3.063090 1.097769 43 C 4.229546 2.566108 2.790969 2.789458 1.533151 44 H 4.754155 2.789579 2.564746 3.105947 2.157910 45 H 4.416004 2.790270 3.108542 2.563982 2.158192 46 C 5.249650 3.934791 4.219085 4.218110 2.559735 47 H 6.226475 4.743466 4.897512 4.897435 3.510732 48 H 5.181465 4.258417 4.780535 4.442954 2.828871 49 H 5.471342 4.256143 4.442490 4.777620 2.825990 41 42 43 44 45 41 H 0.000000 42 H 1.755461 0.000000 43 C 2.158559 2.158452 0.000000 44 H 3.061691 2.509020 1.096915 0.000000 45 H 2.508991 3.061766 1.096886 1.753997 0.000000 46 C 2.782712 2.781974 1.531668 2.160245 2.160240 47 H 3.787852 3.785803 2.183293 2.501316 2.503392 48 H 2.606191 3.145518 2.180216 3.077890 2.523672 49 H 3.142173 2.602226 2.180156 2.525751 3.077903 46 47 48 49 46 C 0.000000 47 H 1.093819 0.000000 48 H 1.094832 1.767175 0.000000 49 H 1.094836 1.767223 1.766987 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8252616 0.1655876 0.1563794 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.3109418177 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02035 SCF Done: E(RB3LYP) = -795.603312980 A.U. after 11 cycles Convg = 0.2871D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000378952 -0.000166111 0.000356252 2 6 0.000053117 -0.000230912 -0.000043268 3 6 0.000007128 0.000132484 0.000077116 4 1 0.000062597 0.000118770 -0.000055004 5 1 -0.000018006 -0.000024419 -0.000004764 6 6 -0.000065397 -0.000024730 0.000040418 7 1 0.000022499 -0.000007670 0.000009988 8 6 -0.000024380 0.000037994 0.000049507 9 1 0.000004313 -0.000005709 -0.000020853 10 1 -0.000015797 -0.000016553 -0.000010692 11 1 -0.000011119 -0.000004682 -0.000015522 12 6 -0.000140724 0.000616372 -0.000152487 13 1 0.000002905 -0.000030787 -0.000003843 14 1 -0.000021517 -0.000031822 0.000002764 15 1 0.000337084 -0.000471547 0.000491862 16 6 0.000037326 0.000288327 -0.000115700 17 6 0.000072413 -0.000030137 0.000026753 18 1 0.000078061 -0.000208733 -0.000048784 19 1 -0.000007400 0.000010512 0.000001290 20 6 -0.000044584 -0.000041284 0.000111382 21 1 0.000006096 0.000007068 -0.000022600 22 1 -0.000006771 0.000007080 -0.000017932 23 1 -0.000004246 -0.000000163 -0.000016105 24 6 0.000037055 -0.000203904 0.000028947 25 1 0.000004479 0.000027992 -0.000012061 26 1 0.000006058 0.000012253 0.000000016 27 1 0.000120811 0.000153120 0.000086167 28 8 -0.000165575 -0.000051538 0.000252961 29 1 0.000087591 0.000244061 -0.000285104 30 6 0.000739541 -0.000446754 -0.001072219 31 1 -0.000188907 0.000146283 0.000275339 32 8 -0.000573594 0.000184757 -0.000123466 33 1 0.000015868 0.000007805 -0.000024702 34 6 -0.000116478 0.000009199 0.000169640 35 1 0.000076916 -0.000018866 0.000028766 36 1 -0.000015078 -0.000041303 0.000042470 37 6 0.000045695 0.000058894 -0.000017853 38 1 -0.000006005 0.000017659 -0.000002669 39 1 -0.000010935 -0.000030992 0.000004330 40 6 -0.000019600 -0.000013537 0.000034107 41 1 0.000008759 0.000005904 -0.000004430 42 1 -0.000001150 0.000009923 -0.000003681 43 6 0.000026417 -0.000006195 -0.000018737 44 1 -0.000006938 -0.000002021 0.000002443 45 1 -0.000006805 0.000005151 0.000000074 46 6 -0.000007646 0.000008372 -0.000001514 47 1 0.000000569 -0.000000240 0.000005384 48 1 0.000003748 0.000004579 -0.000002101 49 1 0.000000558 -0.000003947 -0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072219 RMS 0.000172968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000200644 RMS 0.000044116 Search for a local minimum. Step number 16 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -2.57D-05 DEPred=-1.53D-05 R= 1.68D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.8262D+00 3.5715D-01 Trust test= 1.68D+00 RLast= 1.19D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00096 0.00159 0.00224 0.00238 0.00247 Eigenvalues --- 0.00290 0.00329 0.00347 0.00439 0.00679 Eigenvalues --- 0.00855 0.01026 0.01120 0.01173 0.01512 Eigenvalues --- 0.01930 0.02090 0.02359 0.02495 0.02620 Eigenvalues --- 0.02878 0.03015 0.03076 0.03136 0.03274 Eigenvalues --- 0.03405 0.03440 0.03440 0.03452 0.03533 Eigenvalues --- 0.03959 0.04215 0.04314 0.04453 0.04556 Eigenvalues --- 0.04742 0.04791 0.04794 0.04821 0.04904 Eigenvalues --- 0.04944 0.05048 0.05142 0.05191 0.05384 Eigenvalues --- 0.05449 0.05490 0.05617 0.05784 0.05792 Eigenvalues --- 0.05850 0.05953 0.05976 0.06100 0.06317 Eigenvalues --- 0.06531 0.07057 0.07323 0.07450 0.08084 Eigenvalues --- 0.08103 0.08441 0.08477 0.08504 0.08532 Eigenvalues --- 0.08992 0.09052 0.09789 0.10086 0.10389 Eigenvalues --- 0.11171 0.11188 0.11292 0.11403 0.12283 Eigenvalues --- 0.12309 0.12342 0.13188 0.14565 0.14941 Eigenvalues --- 0.15990 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16010 0.16051 0.16114 0.16198 0.16844 Eigenvalues --- 0.19954 0.21558 0.21906 0.21934 0.22091 Eigenvalues --- 0.22363 0.23033 0.23911 0.24279 0.25371 Eigenvalues --- 0.26271 0.26844 0.27290 0.27762 0.27936 Eigenvalues --- 0.28125 0.28405 0.28828 0.29168 0.29279 Eigenvalues --- 0.29479 0.29957 0.30813 0.31922 0.32832 Eigenvalues --- 0.33377 0.33924 0.33998 0.34030 0.34033 Eigenvalues --- 0.34069 0.34137 0.34153 0.34260 0.34260 Eigenvalues --- 0.34293 0.34357 0.34371 0.34384 0.34538 Eigenvalues --- 0.34625 0.34636 0.34742 0.34786 0.34920 Eigenvalues --- 0.34943 0.34989 0.35368 0.35448 0.36403 Eigenvalues --- 0.776641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.70338311D-06. DIIS coeffs: 2.77802 -2.48957 0.45664 0.30030 -0.04539 Iteration 1 RMS(Cart)= 0.00652074 RMS(Int)= 0.00021735 Iteration 2 RMS(Cart)= 0.00028631 RMS(Int)= 0.00012751 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012751 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97256 -0.00001 0.00258 0.00004 0.00253 2.97509 R2 2.96962 0.00010 0.00233 0.00048 0.00261 2.97222 R3 2.35532 0.00002 0.00054 0.00026 0.00072 2.35605 R4 4.61239 -0.00016 0.00241 -0.00273 -0.00040 4.61199 R5 4.98648 -0.00019 -0.00532 -0.00322 -0.00861 4.97788 R6 3.48062 -0.00007 -0.01052 -0.00328 -0.01394 3.46667 R7 2.90262 0.00006 0.00086 -0.00042 0.00064 2.90326 R8 2.91230 -0.00002 -0.00123 0.00004 -0.00119 2.91111 R9 2.89329 -0.00012 -0.00070 -0.00021 -0.00051 2.89277 R10 2.06252 -0.00006 0.00069 -0.00012 0.00057 2.06309 R11 2.06886 0.00000 0.00002 0.00001 0.00002 2.06888 R12 2.89208 -0.00008 -0.00114 -0.00006 -0.00100 2.89108 R13 4.68652 0.00002 0.01922 0.00386 0.02291 4.70943 R14 2.06803 0.00000 0.00010 0.00008 0.00018 2.06821 R15 2.89231 -0.00007 -0.00120 -0.00002 -0.00102 2.89129 R16 2.06715 0.00000 0.00003 -0.00005 -0.00002 2.06712 R17 2.06381 0.00001 0.00020 -0.00009 0.00011 2.06392 R18 2.05422 -0.00002 0.00006 0.00007 0.00014 2.05436 R19 2.06100 0.00002 -0.00022 0.00008 -0.00014 2.06086 R20 2.06426 0.00002 0.00009 -0.00001 0.00008 2.06434 R21 2.06131 0.00002 0.00038 -0.00020 0.00018 2.06149 R22 2.05296 0.00013 0.00021 -0.00005 0.00035 2.05332 R23 4.96950 -0.00005 0.01203 0.00388 0.01553 4.98503 R24 4.49465 0.00014 0.00040 0.00066 0.00103 4.49568 R25 2.90253 0.00004 0.00096 -0.00056 0.00057 2.90310 R26 2.91321 -0.00006 -0.00088 0.00004 -0.00084 2.91238 R27 2.89100 -0.00006 0.00057 -0.00051 0.00048 2.89148 R28 2.06267 -0.00005 0.00005 0.00031 0.00031 2.06298 R29 2.06880 0.00001 -0.00015 0.00015 0.00000 2.06880 R30 4.67868 -0.00003 0.01747 0.00118 0.01846 4.69714 R31 2.06366 0.00001 0.00005 0.00000 0.00004 2.06370 R32 2.05411 0.00000 0.00009 0.00006 0.00014 2.05425 R33 2.06092 0.00001 -0.00020 0.00002 -0.00018 2.06074 R34 2.06449 0.00003 0.00031 -0.00010 0.00020 2.06469 R35 2.06156 -0.00001 0.00040 -0.00027 0.00013 2.06169 R36 2.05187 0.00003 0.00033 -0.00021 0.00031 2.05218 R37 4.53306 0.00003 -0.00773 0.00044 -0.00741 4.52565 R38 3.78696 -0.00019 0.00796 -0.00425 0.00372 3.79068 R39 5.12301 -0.00016 0.00102 -0.00383 -0.00285 5.12016 R40 4.80867 -0.00003 -0.00504 -0.00275 -0.00770 4.80097 R41 2.09704 0.00003 -0.00188 0.00028 -0.00168 2.09535 R42 2.08779 -0.00003 -0.00038 0.00021 -0.00017 2.08762 R43 2.62168 -0.00010 -0.00025 0.00015 0.00037 2.62205 R44 2.90344 0.00014 0.00119 -0.00031 0.00088 2.90432 R45 2.06835 -0.00004 0.00007 -0.00007 0.00000 2.06836 R46 2.07194 0.00002 0.00015 -0.00002 0.00013 2.07207 R47 2.89812 -0.00004 -0.00028 -0.00011 -0.00039 2.89772 R48 2.07458 0.00000 -0.00014 0.00005 -0.00009 2.07449 R49 2.07407 0.00003 0.00003 0.00005 0.00008 2.07415 R50 2.89694 0.00001 0.00042 -0.00022 0.00021 2.89714 R51 2.07469 0.00000 0.00000 -0.00001 -0.00001 2.07467 R52 2.07448 0.00001 0.00001 0.00000 0.00001 2.07449 R53 2.89724 -0.00001 -0.00005 0.00005 -0.00001 2.89723 R54 2.07287 0.00000 -0.00004 0.00001 -0.00003 2.07284 R55 2.07281 0.00000 0.00003 -0.00004 0.00000 2.07281 R56 2.89443 0.00000 -0.00002 0.00005 0.00003 2.89446 R57 2.06702 0.00000 -0.00002 0.00003 0.00001 2.06702 R58 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 R59 2.06894 0.00000 0.00004 -0.00003 0.00000 2.06894 A1 2.06656 -0.00002 -0.00065 0.00003 -0.00045 2.06610 A2 1.99339 0.00000 -0.00056 -0.00049 -0.00111 1.99228 A3 2.03902 0.00002 0.00187 0.00051 0.00232 2.04135 A4 1.89993 -0.00002 0.00029 0.00029 0.00054 1.90047 A5 1.72179 0.00001 0.00139 0.00056 0.00185 1.72363 A6 1.99455 0.00002 -0.00069 0.00003 -0.00074 1.99381 A7 2.11822 0.00001 -0.00126 -0.00001 -0.00137 2.11684 A8 2.00788 0.00003 0.00023 0.00052 0.00066 2.00854 A9 1.72409 -0.00001 -0.00106 0.00011 -0.00106 1.72303 A10 0.95251 0.00003 -0.00011 0.00076 0.00079 0.95330 A11 1.91300 0.00000 0.00117 0.00004 0.00119 1.91420 A12 1.88896 -0.00003 -0.00175 0.00022 -0.00151 1.88745 A13 1.88995 0.00000 0.00041 -0.00010 0.00018 1.89013 A14 1.95652 0.00002 0.00041 -0.00009 0.00026 1.95678 A15 1.93220 -0.00001 -0.00210 -0.00012 -0.00207 1.93013 A16 1.88143 0.00002 0.00187 0.00005 0.00195 1.88337 A17 1.89100 -0.00001 -0.00056 0.00054 0.00006 1.89107 A18 1.86972 -0.00001 -0.00125 0.00014 -0.00112 1.86860 A19 1.99369 0.00004 0.00057 -0.00022 0.00027 1.99397 A20 1.87289 0.00001 -0.00126 0.00004 -0.00126 1.87163 A21 1.90840 -0.00001 0.00187 -0.00032 0.00151 1.90990 A22 1.92400 -0.00001 0.00043 -0.00014 0.00038 1.92438 A23 1.77592 0.00001 -0.00474 -0.00094 -0.00580 1.77011 A24 1.93252 0.00001 -0.00115 0.00083 -0.00030 1.93222 A25 1.93675 -0.00002 -0.00021 -0.00065 -0.00088 1.93587 A26 1.90510 0.00000 0.00090 -0.00033 0.00056 1.90566 A27 1.93196 0.00001 -0.00010 0.00043 0.00036 1.93232 A28 1.84944 -0.00002 0.00014 -0.00005 0.00008 1.84952 A29 1.90573 0.00001 0.00047 -0.00022 0.00024 1.90597 A30 1.87987 0.00002 0.00062 -0.00005 0.00057 1.88044 A31 1.98493 0.00002 -0.00052 0.00018 -0.00034 1.98459 A32 1.93414 0.00000 0.00027 -0.00035 -0.00008 1.93406 A33 1.87360 -0.00002 -0.00038 0.00020 -0.00019 1.87342 A34 1.88626 -0.00001 0.00017 0.00010 0.00027 1.88653 A35 1.90158 -0.00001 -0.00013 -0.00005 -0.00019 1.90139 A36 1.88483 -0.00003 0.00043 -0.00011 0.00044 1.88528 A37 1.94179 -0.00002 0.00044 -0.00009 0.00027 1.94205 A38 1.94238 0.00014 -0.00082 -0.00023 -0.00111 1.94128 A39 1.88719 0.00001 -0.00037 0.00013 -0.00024 1.88695 A40 1.89733 -0.00009 -0.00004 0.00007 0.00001 1.89734 A41 1.90885 -0.00002 0.00034 0.00023 0.00064 1.90949 A42 2.01900 -0.00020 -0.01217 -0.00497 -0.01717 2.00183 A43 1.83924 -0.00020 -0.00544 -0.00213 -0.00773 1.83151 A44 1.91230 -0.00002 0.00131 -0.00012 0.00121 1.91351 A45 1.88746 0.00000 -0.00112 0.00020 -0.00087 1.88660 A46 1.89037 -0.00002 -0.00021 0.00054 0.00011 1.89049 A47 1.95442 0.00001 0.00014 -0.00052 -0.00047 1.95395 A48 1.93483 0.00002 -0.00075 -0.00037 -0.00091 1.93392 A49 1.88266 0.00000 0.00058 0.00033 0.00093 1.88359 A50 1.99144 0.00004 0.00085 -0.00047 0.00031 1.99175 A51 1.91020 -0.00001 0.00013 0.00008 0.00015 1.91035 A52 1.92433 -0.00001 0.00064 -0.00045 0.00028 1.92461 A53 1.89385 -0.00003 0.00091 0.00045 0.00146 1.89531 A54 1.86869 -0.00001 -0.00145 0.00041 -0.00105 1.86764 A55 1.87117 0.00002 -0.00123 0.00002 -0.00125 1.86992 A56 1.77662 0.00004 -0.00555 -0.00050 -0.00619 1.77043 A57 1.87958 0.00003 -0.00016 0.00049 0.00032 1.87990 A58 1.98448 0.00002 0.00006 -0.00006 0.00000 1.98448 A59 1.93411 0.00000 -0.00033 -0.00007 -0.00040 1.93371 A60 1.87340 -0.00002 -0.00016 -0.00005 -0.00021 1.87319 A61 1.88716 -0.00002 0.00084 -0.00023 0.00061 1.88778 A62 1.90173 -0.00002 -0.00019 -0.00009 -0.00028 1.90145 A63 1.88656 -0.00002 0.00041 -0.00024 0.00025 1.88680 A64 1.94062 -0.00001 -0.00034 0.00008 -0.00038 1.94025 A65 1.93902 0.00006 0.00048 -0.00038 0.00018 1.93920 A66 1.88734 0.00000 -0.00041 0.00007 -0.00034 1.88701 A67 1.90032 -0.00002 -0.00066 0.00049 -0.00022 1.90010 A68 1.90873 -0.00001 0.00048 0.00000 0.00049 1.90922 A69 1.82785 -0.00006 -0.00578 -0.00158 -0.00760 1.82025 A70 0.89834 0.00001 0.00015 0.00073 0.00098 0.89932 A71 1.11284 0.00008 0.00120 0.00054 0.00180 1.11463 A72 2.04074 0.00013 -0.00120 -0.00059 -0.00174 2.03900 A73 2.31537 0.00002 0.00096 0.00053 0.00134 2.31671 A74 1.28729 0.00010 0.00485 0.00166 0.00651 1.29379 A75 1.65193 0.00014 0.01258 0.00310 0.01561 1.66754 A76 0.94589 0.00006 -0.00066 -0.00063 -0.00122 0.94466 A77 2.70502 -0.00014 -0.00968 -0.00313 -0.01278 2.69225 A78 2.02897 0.00009 -0.00109 -0.00058 -0.00166 2.02731 A79 2.26962 0.00004 0.00258 0.00096 0.00349 2.27311 A80 1.84216 0.00007 0.00149 0.00066 0.00210 1.84426 A81 1.89541 0.00002 0.00055 -0.00021 0.00034 1.89576 A82 1.90170 0.00000 -0.00160 0.00039 -0.00116 1.90054 A83 1.92607 0.00014 0.00160 -0.00011 0.00154 1.92761 A84 1.91131 -0.00015 -0.00042 -0.00016 -0.00047 1.91084 A85 1.98173 -0.00007 -0.00145 -0.00048 -0.00208 1.97965 A86 1.41903 0.00000 -0.00062 -0.00038 -0.00087 1.41816 A87 1.42106 0.00005 0.00473 0.00132 0.00611 1.42717 A88 1.41971 0.00001 0.00052 0.00012 0.00076 1.42047 A89 1.41669 0.00003 0.00691 0.00131 0.00833 1.42502 A90 1.04008 0.00000 -0.00749 -0.00157 -0.00879 1.03130 A91 1.11146 -0.00006 -0.00430 -0.00200 -0.00620 1.10526 A92 2.12857 -0.00003 -0.00593 -0.00275 -0.00827 2.12031 A93 1.82538 0.00001 0.00000 0.00012 0.00020 1.82557 A94 2.46213 -0.00003 -0.00142 0.00050 -0.00088 2.46125 A95 2.13673 -0.00005 -0.01028 -0.00310 -0.01308 2.12365 A96 2.82653 0.00010 0.01545 0.00381 0.01884 2.84538 A97 1.41688 0.00006 0.00863 0.00229 0.01086 1.42774 A98 1.03276 0.00002 -0.00304 -0.00103 -0.00370 1.02906 A99 1.82634 0.00002 0.00136 0.00073 0.00215 1.82850 A100 2.67222 0.00010 0.00408 0.00152 0.00552 2.67775 A101 1.41686 0.00004 0.00908 0.00230 0.01130 1.42816 A102 1.69172 0.00006 0.00695 0.00221 0.00868 1.70041 A103 1.91369 -0.00003 -0.00018 -0.00023 -0.00041 1.91329 A104 1.90208 -0.00001 0.00067 -0.00018 0.00049 1.90257 A105 1.95835 0.00005 -0.00145 0.00061 -0.00083 1.95751 A106 1.86481 0.00001 -0.00055 0.00032 -0.00023 1.86458 A107 1.91117 0.00000 0.00173 -0.00041 0.00132 1.91249 A108 1.91136 -0.00003 -0.00019 -0.00013 -0.00032 1.91104 A109 1.90801 0.00000 0.00080 -0.00047 0.00032 1.90833 A110 1.90887 0.00001 -0.00081 0.00055 -0.00027 1.90860 A111 1.97943 0.00001 0.00088 -0.00049 0.00039 1.97982 A112 1.85326 0.00000 0.00004 0.00002 0.00006 1.85333 A113 1.90536 -0.00001 -0.00035 0.00006 -0.00029 1.90507 A114 1.90467 -0.00001 -0.00061 0.00037 -0.00024 1.90442 A115 1.90663 0.00000 -0.00021 0.00017 -0.00004 1.90660 A116 1.90697 0.00000 0.00006 -0.00012 -0.00006 1.90691 A117 1.98325 -0.00001 0.00018 -0.00014 0.00005 1.98330 A118 1.85299 0.00000 0.00009 -0.00005 0.00004 1.85303 A119 1.90476 0.00001 -0.00015 0.00013 -0.00002 1.90474 A120 1.90473 0.00001 0.00002 0.00002 0.00003 1.90476 A121 1.90485 0.00001 0.00035 -0.00008 0.00027 1.90512 A122 1.90526 0.00000 -0.00030 0.00013 -0.00017 1.90510 A123 1.97699 -0.00001 -0.00021 0.00011 -0.00010 1.97689 A124 1.85301 0.00000 0.00015 -0.00008 0.00007 1.85307 A125 1.90980 0.00000 -0.00003 -0.00004 -0.00007 1.90973 A126 1.90982 0.00000 0.00006 -0.00004 0.00002 1.90984 A127 1.94485 0.00000 0.00003 0.00007 0.00010 1.94494 A128 1.93948 0.00000 0.00001 -0.00006 -0.00006 1.93942 A129 1.93939 -0.00001 -0.00003 0.00000 -0.00003 1.93936 A130 1.87955 0.00000 0.00014 -0.00006 0.00007 1.87962 A131 1.87962 0.00000 -0.00007 0.00003 -0.00004 1.87958 A132 1.87799 0.00000 -0.00007 0.00003 -0.00004 1.87795 D1 0.76825 -0.00003 -0.00522 -0.00099 -0.00632 0.76193 D2 -1.37039 -0.00003 -0.00534 -0.00105 -0.00642 -1.37681 D3 2.87774 -0.00004 -0.00683 -0.00117 -0.00801 2.86973 D4 -3.08735 -0.00002 -0.00802 -0.00157 -0.00966 -3.09701 D5 1.05720 -0.00003 -0.00813 -0.00162 -0.00977 1.04743 D6 -0.97785 -0.00004 -0.00962 -0.00174 -0.01136 -0.98921 D7 -2.01535 -0.00004 -0.00487 -0.00252 -0.00748 -2.02282 D8 2.12921 -0.00004 -0.00499 -0.00258 -0.00758 2.12162 D9 0.09415 -0.00005 -0.00648 -0.00270 -0.00917 0.08498 D10 -1.56854 -0.00002 -0.00523 -0.00212 -0.00745 -1.57598 D11 2.57602 -0.00003 -0.00535 -0.00217 -0.00755 2.56846 D12 0.54096 -0.00004 -0.00684 -0.00230 -0.00914 0.53182 D13 -1.06338 -0.00001 -0.00461 -0.00146 -0.00604 -1.06941 D14 3.08118 -0.00002 -0.00473 -0.00152 -0.00614 3.07503 D15 1.04612 -0.00002 -0.00622 -0.00164 -0.00773 1.03839 D16 -0.77235 0.00002 0.00571 0.00055 0.00634 -0.76601 D17 1.36234 0.00003 0.00599 -0.00004 0.00596 1.36830 D18 -2.88491 0.00002 0.00596 0.00075 0.00666 -2.87825 D19 3.08369 0.00003 0.00845 0.00132 0.00984 3.09353 D20 -1.06480 0.00003 0.00873 0.00074 0.00946 -1.05534 D21 0.97114 0.00002 0.00870 0.00152 0.01015 0.98129 D22 1.99432 0.00004 0.00601 0.00226 0.00836 2.00267 D23 -2.15418 0.00004 0.00629 0.00168 0.00797 -2.14621 D24 -0.11824 0.00004 0.00626 0.00246 0.00867 -0.10957 D25 1.51696 0.00000 0.00571 0.00162 0.00745 1.52441 D26 -2.63153 0.00000 0.00598 0.00104 0.00707 -2.62447 D27 -0.59559 0.00000 0.00596 0.00182 0.00776 -0.58783 D28 1.05794 0.00002 0.00651 0.00128 0.00774 1.06568 D29 -3.09055 0.00002 0.00678 0.00069 0.00736 -3.08319 D30 -1.05461 0.00001 0.00676 0.00147 0.00806 -1.04656 D31 -0.10236 0.00004 0.00894 0.00315 0.01202 -0.09034 D32 -0.29298 -0.00004 -0.00018 0.00064 0.00044 -0.29254 D33 2.63562 -0.00008 -0.00448 -0.00083 -0.00540 2.63021 D34 -2.46896 0.00006 0.00938 0.00231 0.01149 -2.45747 D35 -2.65958 -0.00002 0.00027 -0.00020 -0.00008 -2.65967 D36 0.26902 -0.00005 -0.00404 -0.00167 -0.00593 0.26309 D37 0.49090 0.00001 0.00069 0.00102 0.00174 0.49264 D38 -0.56235 0.00002 0.00867 0.00270 0.01115 -0.55120 D39 1.61677 -0.00004 -0.00367 -0.00098 -0.00455 1.61222 D40 2.66290 -0.00003 -0.00740 -0.00215 -0.00910 2.65379 D41 -1.61554 0.00004 0.00128 0.00081 0.00200 -1.61354 D42 -2.66879 0.00005 0.00926 0.00249 0.01141 -2.65738 D43 -0.48967 -0.00002 -0.00308 -0.00119 -0.00429 -0.49396 D44 0.55646 0.00000 -0.00680 -0.00236 -0.00884 0.54762 D45 2.53068 0.00003 0.00204 0.00111 0.00314 2.53382 D46 1.47743 0.00004 0.01001 0.00278 0.01255 1.48999 D47 -2.62664 -0.00003 -0.00233 -0.00090 -0.00314 -2.62978 D48 -1.58051 -0.00001 -0.00605 -0.00207 -0.00770 -1.58820 D49 1.27232 -0.00001 0.00345 -0.00036 0.00314 1.27546 D50 -2.99537 -0.00001 0.00107 0.00003 0.00112 -2.99424 D51 -0.85934 -0.00001 0.00107 -0.00019 0.00096 -0.85837 D52 -2.91293 -0.00003 0.00231 -0.00012 0.00222 -2.91071 D53 -0.89744 -0.00004 -0.00008 0.00028 0.00021 -0.89723 D54 1.23859 -0.00003 -0.00007 0.00005 0.00005 1.23864 D55 -0.81140 0.00000 0.00351 -0.00020 0.00344 -0.80796 D56 1.20410 0.00000 0.00113 0.00020 0.00143 1.20553 D57 -2.94306 0.00000 0.00113 -0.00003 0.00127 -2.94179 D58 -2.90203 0.00000 -0.00491 -0.00049 -0.00537 -2.90740 D59 1.30709 -0.00001 -0.00454 -0.00081 -0.00532 1.30177 D60 -0.84211 0.00000 -0.00419 -0.00060 -0.00476 -0.84687 D61 1.26929 0.00001 -0.00545 -0.00063 -0.00602 1.26328 D62 -0.80477 0.00000 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D134 0.86873 0.00002 0.00547 -0.00077 0.00484 0.87357 D135 2.94207 0.00002 0.00519 -0.00053 0.00480 2.94687 D136 -1.19208 0.00002 0.00473 -0.00075 0.00413 -1.18795 D137 -3.06972 0.00000 0.00687 0.00258 0.00951 -3.06021 D138 -1.00069 -0.00001 0.00643 0.00256 0.00904 -0.99166 D139 1.12952 0.00000 0.00714 0.00236 0.00952 1.13904 D140 1.11492 0.00003 0.00585 0.00262 0.00850 1.12342 D141 -3.09924 0.00001 0.00540 0.00260 0.00803 -3.09122 D142 -0.96903 0.00003 0.00611 0.00240 0.00851 -0.96052 D143 -1.03068 0.00000 0.00576 0.00328 0.00905 -1.02163 D144 1.03834 -0.00002 0.00531 0.00326 0.00857 1.04692 D145 -3.11463 0.00000 0.00602 0.00306 0.00906 -3.10557 D146 -1.52783 -0.00003 -0.00472 -0.00137 -0.00606 -1.53389 D147 0.65542 0.00000 -0.00297 -0.00160 -0.00461 0.65081 D148 2.66818 -0.00002 -0.00484 -0.00089 -0.00575 2.66243 D149 -0.08652 0.00002 0.00436 0.00212 0.00652 -0.08000 D150 1.38882 0.00002 0.00387 0.00185 0.00583 1.39465 D151 1.20519 0.00010 0.01405 0.00489 0.01889 1.22408 D152 -1.56723 -0.00002 -0.00370 0.00055 -0.00316 -1.57039 D153 -0.34385 0.00003 0.00529 0.00242 0.00774 -0.33610 D154 -2.09072 0.00001 -0.00512 0.00141 -0.00367 -2.09439 D155 -0.52833 -0.00001 -0.01103 -0.00337 -0.01417 -0.54251 D156 -2.60403 -0.00001 -0.01141 -0.00315 -0.01445 -2.61848 D157 1.62032 0.00001 -0.01081 -0.00352 -0.01419 1.60612 D158 -0.05373 -0.00002 0.01159 0.00376 0.01505 -0.03868 D159 1.23615 0.00001 0.01766 0.00515 0.02246 1.25860 D160 -0.32362 0.00007 0.05115 0.01647 0.06843 -0.25519 D161 1.43229 -0.00003 0.00847 0.00324 0.01140 1.44370 D162 -0.53966 -0.00002 0.01199 0.00354 0.01526 -0.52440 D163 -1.93910 0.00002 0.00958 0.00422 0.01350 -1.92560 D164 2.50434 0.00003 0.00236 0.00122 0.00355 2.50789 D165 1.53960 0.00001 0.00692 0.00201 0.00867 1.54827 D166 -2.62558 -0.00002 -0.00191 -0.00073 -0.00254 -2.62813 D167 -1.66926 0.00001 -0.00187 -0.00115 -0.00258 -1.67184 D168 -1.86448 -0.00007 -0.00774 -0.00066 -0.00840 -1.87288 D169 1.76974 -0.00009 0.00395 -0.00018 0.00382 1.77357 D170 1.32256 -0.00008 0.00326 0.00069 0.00394 1.32649 D171 0.14694 0.00010 -0.00476 -0.00004 -0.00484 0.14211 D172 -2.50201 0.00008 0.00693 0.00044 0.00738 -2.49463 D173 -2.94920 0.00009 0.00624 0.00131 0.00750 -2.94170 D174 2.30038 -0.00004 -0.00514 -0.00069 -0.00579 2.29459 D175 -0.34857 -0.00006 0.00654 -0.00021 0.00643 -0.34215 D176 -0.79576 -0.00005 0.00586 0.00067 0.00654 -0.78922 D177 0.32939 -0.00001 0.00324 -0.00089 0.00234 0.33173 D178 -1.70615 0.00000 0.00362 -0.00105 0.00256 -1.70359 D179 2.45713 0.00001 0.00435 -0.00117 0.00317 2.46030 D180 2.48624 -0.00001 -0.01380 -0.00524 -0.01891 2.46733 D181 0.45070 0.00000 -0.01341 -0.00540 -0.01868 0.43201 D182 -1.66920 0.00000 -0.01269 -0.00551 -0.01808 -1.68728 D183 -0.29785 -0.00006 0.00170 -0.00191 -0.00017 -0.29802 D184 -2.33340 -0.00005 0.00209 -0.00207 0.00006 -2.33334 D185 1.82988 -0.00004 0.00281 -0.00219 0.00066 1.83055 D186 -1.00661 -0.00002 -0.00028 -0.00142 -0.00172 -1.00833 D187 -3.04215 -0.00001 0.00011 -0.00157 -0.00149 -3.04365 D188 1.12113 0.00000 0.00083 -0.00169 -0.00089 1.12024 D189 -3.01351 -0.00002 -0.00095 -0.00233 -0.00333 -3.01684 D190 1.23413 -0.00001 -0.00057 -0.00249 -0.00310 1.23103 D191 -0.88577 0.00000 0.00016 -0.00261 -0.00250 -0.88826 D192 1.10819 -0.00004 -0.00168 -0.00172 -0.00349 1.10470 D193 -0.92736 -0.00003 -0.00130 -0.00188 -0.00327 -0.93063 D194 -3.04726 -0.00002 -0.00058 -0.00200 -0.00266 -3.04992 D195 -1.01152 0.00000 0.00142 -0.00042 0.00100 -1.01052 D196 1.01080 0.00000 0.00146 -0.00035 0.00111 1.01191 D197 3.14109 0.00000 0.00069 0.00019 0.00087 -3.14122 D198 1.11765 -0.00001 0.00144 -0.00059 0.00085 1.11851 D199 3.13998 -0.00001 0.00148 -0.00052 0.00096 3.14094 D200 -1.01291 0.00000 0.00071 0.00002 0.00072 -1.01219 D201 -3.12610 -0.00001 0.00166 -0.00051 0.00115 -3.12495 D202 -1.10377 0.00000 0.00170 -0.00045 0.00126 -1.10251 D203 1.02652 0.00000 0.00093 0.00009 0.00102 1.02754 D204 -1.00960 0.00000 0.00627 -0.00108 0.00519 -1.00441 D205 1.01057 0.00000 0.00629 -0.00111 0.00518 1.01575 D206 -3.14101 0.00000 0.00649 -0.00128 0.00521 -3.13579 D207 3.14155 0.00001 0.00489 -0.00017 0.00472 -3.13692 D208 -1.12146 0.00000 0.00492 -0.00021 0.00471 -1.11676 D209 1.01014 0.00000 0.00511 -0.00037 0.00474 1.01488 D210 1.12303 0.00001 0.00538 -0.00044 0.00494 1.12797 D211 -3.13999 0.00001 0.00541 -0.00048 0.00493 -3.13506 D212 -1.00838 0.00001 0.00560 -0.00064 0.00496 -1.00342 D213 -1.00875 0.00000 0.00123 0.00056 0.00180 -1.00696 D214 1.00951 0.00001 0.00144 0.00049 0.00193 1.01144 D215 -3.14105 0.00001 0.00116 0.00061 0.00177 -3.13928 D216 -3.14119 0.00000 0.00149 0.00034 0.00183 -3.13937 D217 -1.12294 0.00001 0.00169 0.00027 0.00196 -1.12097 D218 1.00969 0.00000 0.00141 0.00038 0.00180 1.01149 D219 1.12410 0.00000 0.00145 0.00032 0.00178 1.12588 D220 -3.14083 0.00000 0.00166 0.00025 0.00191 -3.13892 D221 -1.00820 0.00000 0.00138 0.00037 0.00175 -1.00645 D222 3.13842 0.00001 0.00118 0.00034 0.00152 3.13994 D223 -1.04850 0.00001 0.00137 0.00026 0.00164 -1.04686 D224 1.04213 0.00001 0.00127 0.00026 0.00153 1.04366 D225 1.00888 0.00000 0.00090 0.00041 0.00130 1.01018 D226 3.10514 0.00000 0.00109 0.00033 0.00142 3.10656 D227 -1.08741 0.00000 0.00098 0.00033 0.00131 -1.08610 D228 -1.01468 0.00000 0.00070 0.00055 0.00125 -1.01343 D229 1.08158 0.00000 0.00089 0.00048 0.00137 1.08295 D230 -3.11097 0.00000 0.00078 0.00047 0.00126 -3.10971 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.045643 0.001800 NO RMS Displacement 0.006557 0.001200 NO Predicted change in Energy=-1.350929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455804 -0.024612 -0.346827 2 6 0 2.587769 -1.118765 -0.338517 3 6 0 3.757916 -0.645818 0.537502 4 1 0 3.452606 -0.711607 1.583618 5 1 0 4.576089 -1.358753 0.392895 6 6 0 4.234594 0.776083 0.234934 7 1 0 4.670884 0.832979 -0.767183 8 6 0 3.019678 -1.373215 -1.795166 9 1 0 3.618453 -2.286510 -1.810049 10 1 0 3.630828 -0.578244 -2.215099 11 1 0 2.150643 -1.527574 -2.435688 12 6 0 1.995313 -2.418994 0.210772 13 1 0 2.768343 -3.189358 0.162702 14 1 0 1.147059 -2.751804 -0.389019 15 1 0 1.682798 -2.302877 1.244929 16 6 0 1.874413 1.482906 -0.507945 17 6 0 3.089309 1.779535 0.384308 18 1 0 2.759639 1.802786 1.424764 19 1 0 3.433163 2.787862 0.132236 20 6 0 2.177072 1.739084 -1.997225 21 1 0 2.237220 2.819715 -2.142902 22 1 0 3.120553 1.314446 -2.330737 23 1 0 1.373805 1.355383 -2.627082 24 6 0 0.683021 2.357718 -0.112333 25 1 0 0.948369 3.399987 -0.304725 26 1 0 -0.198169 2.116349 -0.708593 27 1 0 0.447337 2.244135 0.941645 28 8 0 0.440526 -0.345972 -0.995181 29 1 0 -0.690962 -0.646014 0.633783 30 6 0 -0.217669 -0.513874 1.627764 31 1 0 -0.178497 -1.522789 2.076057 32 8 0 1.063967 -0.014516 1.445293 33 1 0 5.037946 1.041133 0.928426 34 6 0 -1.110774 0.394685 2.487381 35 1 0 -1.254701 1.354225 1.980867 36 1 0 -0.598024 0.608434 3.432734 37 6 0 -2.474857 -0.242708 2.777820 38 1 0 -2.978629 -0.471238 1.829613 39 1 0 -2.326280 -1.204690 3.284992 40 6 0 -3.390485 0.640019 3.633868 41 1 0 -2.886046 0.873427 4.580642 42 1 0 -3.546103 1.600456 3.125486 43 6 0 -4.752697 0.003657 3.933813 44 1 0 -5.256035 -0.231785 2.988084 45 1 0 -4.597634 -0.954759 4.444254 46 6 0 -5.661721 0.893816 4.786660 47 1 0 -6.624501 0.412396 4.980916 48 1 0 -5.200175 1.117170 5.753993 49 1 0 -5.861309 1.847357 4.287066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.574352 0.000000 3 C 2.543158 1.536337 0.000000 4 H 2.861084 2.146700 1.091742 0.000000 5 H 3.473227 2.132130 1.094804 1.760350 0.000000 6 C 2.949785 2.575136 1.529893 2.154919 2.167739 7 H 3.353939 2.886595 2.173145 3.065324 2.481624 8 C 2.522324 1.540493 2.552537 3.470063 2.685189 9 H 3.454599 2.142743 2.867458 3.744970 2.575027 10 H 2.920219 2.213977 2.756362 3.805233 2.881726 11 H 2.665527 2.180902 3.492947 4.302991 3.729903 12 C 2.516953 1.530790 2.521442 2.631269 2.796013 13 H 3.463812 2.138032 2.754872 2.937085 2.583032 14 H 2.744937 2.178305 3.479970 3.656398 3.782887 15 H 2.788495 2.174487 2.748165 2.403970 3.160454 16 C 1.572833 2.703011 3.028532 3.417779 4.023132 17 C 2.541229 3.028887 2.520485 2.788569 3.472670 18 H 2.859704 3.416747 2.789168 2.612970 3.789403 19 H 3.471234 4.024678 3.472732 3.788559 4.309134 20 C 2.520846 3.329757 3.822521 4.522755 4.589614 21 H 3.453505 4.346299 4.637565 5.275827 5.418503 22 H 2.915539 3.189563 3.532090 4.420105 4.084452 23 H 2.666585 3.582268 4.438849 5.130678 5.171211 24 C 2.515487 3.970536 4.347240 4.468513 5.405866 25 H 3.462245 4.807066 4.997143 5.171290 6.024336 26 H 2.729508 4.285367 4.983265 5.155553 6.006926 27 H 2.797209 4.186808 4.413060 4.263823 5.507134 28 O 1.246765 2.374672 3.666620 3.982025 4.478322 29 H 2.440561 3.452381 4.449919 4.251546 5.320512 30 C 2.634178 3.478884 4.124482 3.675862 5.021836 31 H 3.284180 3.693998 4.316430 3.753054 5.046388 32 O 1.834484 2.592936 2.912042 2.492121 3.905063 33 H 3.948902 3.503380 2.153394 2.452484 2.501910 34 C 3.846540 4.894430 5.346851 4.781747 6.308869 35 H 3.829645 5.124430 5.586573 5.155987 6.624199 36 H 4.347878 5.230184 5.378636 4.644281 6.315211 37 C 5.026039 6.009093 6.635433 6.064717 7.526570 38 H 4.959895 6.008732 6.861564 6.440425 7.741164 39 H 5.374649 6.106151 6.699140 6.044281 7.485363 40 C 6.306678 7.390039 7.895599 7.270372 8.829796 41 H 6.628581 7.624276 7.924475 7.188393 8.843263 42 H 6.302132 7.551016 8.067967 7.530266 9.066089 43 C 7.541230 8.567092 9.186254 8.565163 10.070775 44 H 7.497555 8.566111 9.350298 8.834205 10.231116 45 H 7.775843 8.633181 9.228942 8.546855 10.036629 46 C 8.823568 9.918265 10.447744 9.793253 11.366265 47 H 9.688506 10.747406 11.342765 10.693601 12.232748 48 H 9.100864 10.137561 10.515098 9.777887 11.421335 49 H 8.861003 10.078730 10.620952 10.030251 11.592368 6 7 8 9 10 6 C 0.000000 7 H 1.094451 0.000000 8 C 3.196374 2.941178 0.000000 9 H 3.733773 3.453461 1.092182 0.000000 10 H 2.863807 2.273703 1.087119 1.755674 0.000000 11 H 4.096572 3.835067 1.090558 1.766883 1.772240 12 C 3.901727 4.323240 2.483296 2.595352 3.456605 13 H 4.228455 4.545717 2.682310 2.330143 3.635345 14 H 4.729500 5.040934 2.717436 2.888531 3.772007 15 H 4.124530 4.776070 3.448724 3.616617 4.329084 16 C 2.573309 2.882683 3.335566 4.352660 3.201204 17 C 1.530002 2.173311 3.833379 4.650583 3.550955 18 H 2.155298 3.065618 4.530183 5.284309 4.435863 19 H 2.167970 2.482433 4.604391 5.436548 4.108494 20 C 3.184855 2.924573 3.230669 4.279956 2.744246 21 H 3.717531 3.429642 4.279466 5.300201 3.673347 22 H 2.848436 2.253894 2.742359 3.672316 1.963677 23 H 4.087889 3.821369 3.293361 4.355384 3.000465 24 C 3.903311 4.319341 4.712935 5.750465 4.661658 25 H 4.239737 4.545383 5.412503 6.459999 5.164438 26 H 4.726092 5.035688 4.869521 5.930007 4.918496 27 H 4.122855 4.769676 5.214624 6.176937 5.297685 28 O 4.143325 4.397481 2.889158 3.811682 3.423475 29 H 5.142231 5.735810 4.494158 5.218678 5.176735 30 C 4.840104 5.607828 4.789084 5.447626 5.438994 31 H 5.305649 6.095092 5.023650 5.486521 5.815250 32 O 3.484665 4.315455 4.021374 4.720658 4.506111 33 H 1.093873 1.747327 4.161783 4.537335 3.805799 34 C 5.813083 6.649200 6.206957 6.929813 6.748533 35 H 5.789204 6.552559 6.321999 7.167539 6.723760 36 H 5.797261 6.741744 6.659252 7.324354 7.154677 37 C 7.247132 8.048960 7.237414 7.896461 7.894378 38 H 7.491955 8.182871 7.066277 7.750087 7.749585 39 H 7.501426 8.338617 7.376698 7.903773 8.132071 40 C 8.349437 9.186520 8.638154 9.344839 9.219187 41 H 8.342551 9.257864 8.976408 9.650629 9.526756 42 H 8.341110 9.124733 8.727256 9.528844 9.207437 43 C 9.749345 10.563664 9.753296 10.407351 10.413030 44 H 9.933160 10.666746 9.626513 10.295655 10.303857 45 H 9.935917 10.782417 9.855400 10.411242 10.592277 46 C 10.893535 11.730797 11.127738 11.821703 11.727874 47 H 11.856498 12.680822 11.921153 12.582504 12.567250 48 H 10.935777 11.834031 11.434938 12.106526 12.015301 49 H 10.931361 11.726103 11.235549 12.005397 11.758501 11 12 13 14 15 11 H 0.000000 12 C 2.796875 0.000000 13 H 3.145586 1.092404 0.000000 14 H 2.587426 1.090893 1.767600 0.000000 15 H 3.790372 1.086568 1.770726 1.777172 0.000000 16 C 3.585455 3.969382 4.804053 4.298366 4.176294 17 C 4.446396 4.342187 4.984177 4.990331 4.402843 18 H 5.134712 4.458857 5.149212 5.160864 4.248341 19 H 5.182864 5.402308 6.014156 6.015470 5.497044 20 C 3.296058 4.711464 5.413356 4.880095 5.205124 21 H 4.357997 5.748249 6.458085 5.941917 6.166501 22 H 3.004799 4.654461 5.159994 4.919282 5.285598 23 H 2.991913 4.762941 5.512014 4.682875 5.335804 24 C 4.758927 4.964220 5.932475 5.138005 4.956093 25 H 5.501574 5.934843 6.852025 6.155575 5.955121 26 H 4.666685 5.121126 6.140836 5.060699 5.184963 27 H 5.341668 4.967412 5.959586 5.217249 4.721616 28 O 2.528981 2.858165 3.852826 2.579660 3.223478 29 H 4.274753 3.246301 4.319410 2.976373 2.958619 30 C 4.811251 3.245711 4.268593 3.307299 2.637967 31 H 5.077476 3.001320 3.888733 3.056824 2.182596 32 O 4.304907 2.858840 3.824861 3.296112 2.379011 33 H 5.123674 4.663166 4.861531 5.591157 4.747588 34 C 6.210357 4.769436 5.770359 4.824094 4.077324 35 H 6.277506 5.285169 6.335199 5.314535 4.748147 36 H 6.823202 5.125599 6.037281 5.379806 4.297019 37 C 7.087086 5.595389 6.558409 5.426113 4.886731 38 H 6.754115 5.581622 6.572249 5.210049 5.042386 39 H 7.271402 5.440729 6.296252 5.287344 4.630397 40 C 8.499534 7.076862 8.040167 6.948193 6.332919 41 H 8.964481 7.332358 8.246001 7.355662 6.487698 42 H 8.553603 7.440351 8.461242 7.302032 6.790721 43 C 9.516896 8.078732 8.999036 7.815789 7.346141 44 H 9.271205 8.067180 9.006701 7.665176 7.448182 45 H 9.654065 7.970779 8.808106 7.719547 7.176136 46 C 10.911392 9.515442 10.446017 9.297187 8.758119 47 H 11.652152 10.250475 11.154073 9.962204 9.504816 48 H 11.318130 9.747144 10.644529 9.643285 8.910875 49 H 10.989857 9.825703 10.809707 9.598712 9.131954 16 17 18 19 20 16 C 0.000000 17 C 1.536254 0.000000 18 H 2.149724 1.091683 0.000000 19 H 2.131301 1.094760 1.759158 0.000000 20 C 1.541164 2.550591 3.471808 2.685574 0.000000 21 H 2.142843 2.862660 3.746373 2.570515 1.092064 22 H 2.214456 2.754769 3.804277 2.887025 1.087062 23 H 2.181196 3.491608 4.305597 3.729181 1.090497 24 C 1.530104 2.524117 2.642529 2.794301 2.483488 25 H 2.138704 2.772048 2.970333 2.596118 2.670742 26 H 2.176490 3.480717 3.660351 3.787413 2.728492 27 H 2.171941 2.739798 2.403109 3.141010 3.447320 28 O 2.374495 3.665627 3.981405 4.477484 2.892602 29 H 3.523775 4.498441 4.304524 5.389941 4.564703 30 C 3.595161 4.212126 3.777894 5.144574 4.893991 31 H 4.463821 4.944281 4.485117 5.950146 5.725394 32 O 2.591183 2.906255 2.485621 3.897503 4.020578 33 H 3.502323 2.153716 2.452989 2.502062 4.151045 34 C 4.366640 4.897083 4.253469 5.649900 5.720929 35 H 4.000261 4.647613 4.077423 5.239162 5.267864 36 H 4.733561 4.925526 4.090516 5.647448 6.201934 37 C 5.717529 6.385789 5.780549 7.147599 6.954782 38 H 5.730172 6.631346 6.185694 7.390122 6.790542 39 H 6.265410 6.829947 6.194509 7.684500 7.539748 40 C 6.751609 7.337974 6.637484 7.964724 7.994676 41 H 6.994794 7.357657 6.534296 7.961519 8.345828 42 H 6.526685 7.181560 6.534200 7.686327 7.682194 43 C 8.113936 8.789185 8.122030 9.445215 9.284966 44 H 8.124387 8.970497 8.416322 9.632045 9.164535 45 H 8.506108 9.113101 8.417294 9.853650 9.728622 46 C 9.228931 9.835940 9.113060 10.390764 10.401069 47 H 10.173747 10.833096 10.131213 11.415303 11.310271 48 H 9.454915 9.898878 9.086855 10.436948 10.718765 49 H 9.108586 9.764716 9.083804 10.224205 10.203901 21 22 23 24 25 21 H 0.000000 22 H 1.755390 0.000000 23 H 1.767537 1.772181 0.000000 24 C 2.598497 3.457064 2.793890 0.000000 25 H 2.318781 3.629405 3.123258 1.092588 0.000000 26 H 2.912574 3.779989 2.594374 1.091000 1.767876 27 H 3.612396 4.326534 3.792630 1.085965 1.772136 28 O 3.816667 3.423922 2.535492 2.854499 3.842765 29 H 5.319352 5.211470 4.347653 3.386285 4.465235 30 C 5.599751 5.491467 4.912293 3.476380 4.518015 31 H 6.518638 6.193017 5.728266 4.537576 5.583160 32 O 4.720650 4.500454 4.307768 2.863357 3.838587 33 H 4.521115 3.791205 5.115303 4.667114 4.879497 34 C 6.207202 6.477990 5.766612 3.718832 4.589964 35 H 5.598807 6.142829 5.304926 3.023781 3.776584 36 H 6.634463 6.895206 6.416184 4.155548 4.914540 37 C 7.469645 7.735030 6.824885 5.008731 5.872800 38 H 7.335961 7.595867 6.491714 5.018150 5.912960 39 H 8.153736 8.218908 7.429484 5.769616 6.694210 40 C 8.354233 8.855788 7.899981 5.794650 6.477314 41 H 8.674211 9.167381 8.386292 6.079916 6.704704 42 H 7.917659 8.619539 7.573479 5.379814 5.933375 43 C 9.680681 10.146468 9.077804 7.173557 7.874161 44 H 9.580581 10.042306 8.831985 7.182652 7.907401 45 H 10.215308 10.517614 9.539320 7.721419 8.501457 46 C 10.682752 11.312055 10.231092 8.148551 8.711853 47 H 11.622137 12.216384 11.078978 9.117310 9.706290 48 H 10.980640 11.603288 10.654407 8.400282 8.928825 49 H 10.386344 11.169295 10.019699 7.902116 8.358644 26 27 28 29 30 26 H 0.000000 27 H 1.776596 0.000000 28 O 2.559900 3.234192 0.000000 29 H 3.110541 3.121452 2.005944 0.000000 30 C 3.518098 2.918836 2.709474 1.108813 0.000000 31 H 4.582356 3.983500 3.346728 1.763947 1.104722 32 O 3.282194 2.394869 2.540562 2.033990 1.387531 33 H 5.590423 4.745639 5.173065 5.979437 5.525270 34 C 3.743157 2.870100 3.883728 2.166824 1.536899 35 H 2.988358 2.183770 3.823784 2.476569 2.165620 36 H 4.425413 3.158136 4.647140 3.068617 2.159204 37 C 4.785763 4.253838 4.769240 2.818126 2.547755 38 H 4.568266 4.460827 4.436865 2.587273 2.768657 39 H 5.613099 5.007856 5.168413 3.164696 2.769454 40 C 5.588148 4.954808 6.089081 4.235779 3.927173 41 H 6.061810 5.121774 6.606270 4.764955 4.214775 42 H 5.116147 4.596851 6.054889 4.405342 4.218060 43 C 6.838064 6.404151 7.168457 5.273515 5.113920 44 H 6.690378 6.545726 6.951995 5.153078 5.226392 45 H 7.439007 6.924805 7.439162 5.465995 5.226002 46 C 7.844921 7.343574 8.497303 6.657771 6.449645 47 H 8.750526 8.347566 9.284581 7.431331 7.290343 48 H 8.233070 7.504873 8.916817 7.046870 6.671689 49 H 7.556462 7.151803 8.510343 6.804107 6.670680 31 32 33 34 35 31 H 0.000000 32 O 2.053404 0.000000 33 H 5.924697 4.144160 0.000000 34 C 2.171414 2.445995 6.376127 0.000000 35 H 3.073189 2.745270 6.387728 1.094527 0.000000 36 H 2.560994 2.664620 6.182472 1.096491 1.759360 37 C 2.721093 3.788267 7.842877 1.533410 2.161969 38 H 3.001206 4.086426 8.207612 2.161334 2.515377 39 H 2.485093 4.036680 8.051643 2.161398 3.065465 40 C 4.173893 5.006038 8.861082 2.563533 2.793578 41 H 4.398366 5.120689 8.726767 2.786131 3.106652 42 H 4.711341 5.165648 8.878390 2.791395 2.573190 43 C 5.167649 6.326660 10.293950 3.938105 4.227766 44 H 5.317883 6.509211 10.574902 4.222127 4.420474 45 H 5.045770 6.475457 10.449356 4.220017 4.751304 46 C 6.576709 7.564699 11.374997 5.123176 5.244643 47 H 7.330356 8.473218 12.362470 6.051381 6.222708 48 H 6.761202 7.686682 11.318613 5.283553 5.464380 49 H 6.967123 7.713733 11.433470 5.283626 5.175188 36 37 38 39 40 36 H 0.000000 37 C 2.162373 0.000000 38 H 3.066426 1.097775 0.000000 39 H 2.509206 1.097592 1.755461 0.000000 40 C 2.799873 1.533102 2.158669 2.158055 0.000000 41 H 2.573511 2.159861 3.063471 2.512094 1.097870 42 H 3.125648 2.160021 2.508630 3.063046 1.097774 43 C 4.228255 2.566237 2.792937 2.787215 1.533148 44 H 4.754024 2.789136 2.566314 3.101316 2.158091 45 H 4.411760 2.791094 3.113088 2.562304 2.158067 46 C 5.249341 3.934873 4.219772 4.217096 2.559659 47 H 6.225249 4.743663 4.899378 4.895491 3.510728 48 H 5.179464 4.258431 4.781116 4.443678 2.827999 49 H 5.474211 4.256084 4.441261 4.776565 2.826535 41 42 43 44 45 41 H 0.000000 42 H 1.755484 0.000000 43 C 2.158535 2.158478 0.000000 44 H 3.061794 2.509951 1.096898 0.000000 45 H 2.508067 3.061697 1.096885 1.754028 0.000000 46 C 2.783385 2.781129 1.531684 2.160193 2.160266 47 H 3.787983 3.785584 2.183379 2.501809 2.503060 48 H 2.606023 3.143020 2.180185 3.077833 2.524156 49 H 3.144347 2.602001 2.180146 2.525182 3.077895 46 47 48 49 46 C 0.000000 47 H 1.093822 0.000000 48 H 1.094827 1.767219 0.000000 49 H 1.094838 1.767202 1.766960 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8254912 0.1656169 0.1563690 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.4309891319 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02035 SCF Done: E(RB3LYP) = -795.603348845 A.U. after 11 cycles Convg = 0.2481D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000131230 -0.000005739 0.000406692 2 6 0.000044537 0.000014753 0.000156052 3 6 -0.000143286 -0.000136773 0.000041344 4 1 0.000073662 0.000301875 -0.000167839 5 1 0.000020226 -0.000007124 0.000000990 6 6 0.000065073 -0.000024299 0.000023124 7 1 0.000011134 0.000016624 0.000068291 8 6 0.000117146 -0.000053166 -0.000064080 9 1 -0.000019636 0.000015540 -0.000013323 10 1 -0.000033941 -0.000016628 -0.000007255 11 1 -0.000029929 -0.000003774 -0.000018067 12 6 -0.000269544 0.000505346 -0.000198800 13 1 0.000000519 -0.000002874 -0.000000009 14 1 0.000004808 0.000003572 0.000031167 15 1 0.000279208 -0.000557257 0.000372691 16 6 0.000028402 0.000230489 0.000032027 17 6 -0.000121963 0.000120736 -0.000019999 18 1 -0.000015024 -0.000316342 -0.000116179 19 1 0.000027698 0.000023555 -0.000003727 20 6 0.000006690 -0.000012594 0.000062921 21 1 -0.000019410 -0.000011690 -0.000039399 22 1 -0.000017273 -0.000005262 -0.000007850 23 1 -0.000027794 0.000011956 -0.000056729 24 6 0.000080954 -0.000174517 -0.000039875 25 1 0.000016942 -0.000028465 -0.000029798 26 1 0.000010683 0.000013447 0.000040305 27 1 0.000085449 0.000147709 -0.000095482 28 8 -0.000209830 0.000003775 0.000337851 29 1 0.000032543 0.000054560 -0.000523559 30 6 0.000288006 -0.000072306 -0.000607818 31 1 -0.000069126 0.000164856 0.000176391 32 8 -0.000139655 -0.000036979 0.000090478 33 1 0.000026194 -0.000003148 -0.000011078 34 6 0.000080219 -0.000094911 0.000145056 35 1 0.000006102 -0.000061665 0.000016835 36 1 -0.000001600 -0.000062037 -0.000001871 37 6 -0.000097172 0.000063917 0.000076298 38 1 -0.000001872 -0.000002853 -0.000029975 39 1 -0.000011321 -0.000017683 -0.000013926 40 6 0.000028268 -0.000005466 -0.000008990 41 1 -0.000002334 0.000003201 0.000006677 42 1 0.000011764 0.000011749 0.000002322 43 6 0.000025164 -0.000000572 0.000004417 44 1 0.000001410 -0.000003944 -0.000012483 45 1 -0.000015249 0.000003272 -0.000005441 46 6 -0.000003358 0.000016632 -0.000008452 47 1 0.000006490 -0.000004614 0.000003927 48 1 -0.000002162 -0.000000637 0.000006288 49 1 0.000003420 -0.000004246 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607818 RMS 0.000134327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000239080 RMS 0.000044586 Search for a local minimum. Step number 17 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -3.59D-05 DEPred=-1.35D-05 R= 2.65D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 3.8262D+00 5.1647D-01 Trust test= 2.65D+00 RLast= 1.72D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00068 0.00155 0.00221 0.00235 0.00247 Eigenvalues --- 0.00289 0.00329 0.00347 0.00439 0.00688 Eigenvalues --- 0.00802 0.00978 0.01072 0.01177 0.01509 Eigenvalues --- 0.01934 0.02059 0.02382 0.02514 0.02633 Eigenvalues --- 0.02873 0.02927 0.03098 0.03143 0.03277 Eigenvalues --- 0.03400 0.03439 0.03444 0.03458 0.03526 Eigenvalues --- 0.03903 0.04188 0.04300 0.04434 0.04517 Eigenvalues --- 0.04733 0.04791 0.04794 0.04821 0.04891 Eigenvalues --- 0.04941 0.05067 0.05145 0.05221 0.05376 Eigenvalues --- 0.05449 0.05491 0.05574 0.05780 0.05790 Eigenvalues --- 0.05835 0.05955 0.06012 0.06112 0.06357 Eigenvalues --- 0.06599 0.07021 0.07297 0.07417 0.07843 Eigenvalues --- 0.08076 0.08435 0.08449 0.08488 0.08524 Eigenvalues --- 0.08976 0.09034 0.09652 0.09944 0.10367 Eigenvalues --- 0.11093 0.11169 0.11300 0.11419 0.12285 Eigenvalues --- 0.12316 0.12343 0.13178 0.14520 0.14869 Eigenvalues --- 0.15993 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16026 0.16051 0.16114 0.16194 0.16850 Eigenvalues --- 0.20062 0.21587 0.21908 0.21942 0.22101 Eigenvalues --- 0.22683 0.23068 0.23912 0.24262 0.25686 Eigenvalues --- 0.26276 0.26824 0.27291 0.27790 0.27896 Eigenvalues --- 0.28122 0.28474 0.28858 0.29166 0.29278 Eigenvalues --- 0.29427 0.29970 0.30882 0.31922 0.33294 Eigenvalues --- 0.33393 0.33924 0.34001 0.34030 0.34034 Eigenvalues --- 0.34071 0.34141 0.34178 0.34260 0.34260 Eigenvalues --- 0.34294 0.34368 0.34379 0.34469 0.34549 Eigenvalues --- 0.34625 0.34665 0.34762 0.34808 0.34920 Eigenvalues --- 0.34951 0.35238 0.35373 0.35543 0.36414 Eigenvalues --- 0.775931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.17556223D-06. DIIS coeffs: 2.66232 -2.96292 1.27662 0.18559 -0.16161 Iteration 1 RMS(Cart)= 0.01011716 RMS(Int)= 0.00023550 Iteration 2 RMS(Cart)= 0.00035100 RMS(Int)= 0.00012001 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00012001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97509 -0.00004 0.00196 -0.00001 0.00187 2.97696 R2 2.97222 0.00004 0.00235 -0.00005 0.00213 2.97435 R3 2.35605 0.00003 0.00056 0.00020 0.00069 2.35673 R4 4.61199 -0.00009 -0.00814 -0.00036 -0.00857 4.60343 R5 4.97788 -0.00008 -0.01245 0.00079 -0.01170 4.96617 R6 3.46667 -0.00008 -0.01376 0.00141 -0.01254 3.45414 R7 2.90326 -0.00001 0.00058 -0.00035 0.00042 2.90367 R8 2.91111 0.00011 -0.00080 0.00015 -0.00065 2.91046 R9 2.89277 -0.00005 -0.00021 -0.00040 -0.00019 2.89258 R10 2.06309 -0.00015 0.00013 0.00003 0.00014 2.06323 R11 2.06888 0.00002 0.00005 0.00001 0.00006 2.06894 R12 2.89108 -0.00002 -0.00072 -0.00011 -0.00065 2.89043 R13 4.70943 -0.00004 0.01923 0.00437 0.02343 4.73286 R14 2.06821 -0.00006 0.00017 -0.00027 -0.00010 2.06811 R15 2.89129 0.00001 -0.00063 -0.00001 -0.00045 2.89084 R16 2.06712 0.00001 -0.00004 0.00010 0.00006 2.06718 R17 2.06392 -0.00002 0.00004 -0.00005 0.00000 2.06392 R18 2.05436 -0.00003 0.00011 -0.00006 0.00005 2.05441 R19 2.06086 0.00003 -0.00001 -0.00004 -0.00004 2.06081 R20 2.06434 0.00000 0.00009 -0.00002 0.00008 2.06442 R21 2.06149 -0.00002 0.00005 -0.00006 0.00000 2.06149 R22 2.05332 0.00007 0.00050 -0.00022 0.00044 2.05376 R23 4.98503 0.00000 0.01337 0.00639 0.01941 5.00444 R24 4.49568 0.00012 0.00271 0.00170 0.00435 4.50003 R25 2.90310 -0.00003 0.00022 -0.00008 0.00033 2.90343 R26 2.91238 0.00003 -0.00071 0.00005 -0.00066 2.91171 R27 2.89148 -0.00017 0.00025 -0.00056 0.00009 2.89157 R28 2.06298 -0.00007 0.00029 0.00008 0.00037 2.06335 R29 2.06880 0.00003 0.00013 -0.00007 0.00006 2.06886 R30 4.69714 -0.00010 0.01237 0.00318 0.01536 4.71250 R31 2.06370 -0.00001 0.00004 -0.00004 0.00000 2.06370 R32 2.05425 -0.00001 0.00016 -0.00010 0.00006 2.05431 R33 2.06074 0.00005 -0.00006 0.00007 0.00001 2.06075 R34 2.06469 -0.00002 0.00012 -0.00008 0.00004 2.06473 R35 2.06169 -0.00003 -0.00011 0.00014 0.00003 2.06172 R36 2.05218 -0.00004 0.00027 -0.00027 0.00015 2.05232 R37 4.52565 0.00008 -0.00565 0.00254 -0.00324 4.52241 R38 3.79068 -0.00024 -0.00803 -0.00301 -0.01101 3.77968 R39 5.12016 -0.00010 -0.00998 -0.00188 -0.01187 5.10829 R40 4.80097 -0.00007 -0.00893 -0.00064 -0.00954 4.79143 R41 2.09535 0.00020 -0.00091 0.00013 -0.00083 2.09452 R42 2.08762 -0.00008 -0.00008 -0.00038 -0.00046 2.08716 R43 2.62205 0.00000 0.00013 -0.00012 0.00043 2.62248 R44 2.90432 -0.00002 0.00087 -0.00042 0.00045 2.90477 R45 2.06836 -0.00006 -0.00019 0.00003 -0.00015 2.06820 R46 2.07207 -0.00001 0.00008 0.00003 0.00011 2.07218 R47 2.89772 0.00003 -0.00045 0.00027 -0.00018 2.89754 R48 2.07449 0.00003 -0.00002 0.00004 0.00002 2.07451 R49 2.07415 0.00001 0.00015 -0.00010 0.00005 2.07420 R50 2.89714 -0.00003 -0.00001 0.00007 0.00006 2.89721 R51 2.07467 0.00001 -0.00001 0.00000 0.00000 2.07467 R52 2.07449 0.00001 0.00003 -0.00002 0.00002 2.07451 R53 2.89723 -0.00002 -0.00003 -0.00002 -0.00005 2.89718 R54 2.07284 0.00001 0.00000 0.00001 0.00001 2.07284 R55 2.07281 -0.00001 -0.00003 0.00002 -0.00002 2.07279 R56 2.89446 0.00000 0.00005 0.00000 0.00005 2.89452 R57 2.06702 0.00000 0.00001 -0.00001 0.00000 2.06703 R58 2.06892 0.00000 -0.00001 0.00003 0.00002 2.06894 R59 2.06894 -0.00001 -0.00002 0.00000 -0.00002 2.06893 A1 2.06610 -0.00002 -0.00009 -0.00019 -0.00011 2.06599 A2 1.99228 0.00001 -0.00128 0.00050 -0.00083 1.99145 A3 2.04135 0.00001 0.00264 -0.00002 0.00254 2.04389 A4 1.90047 -0.00002 0.00091 0.00001 0.00086 1.90134 A5 1.72363 -0.00001 0.00201 0.00011 0.00203 1.72567 A6 1.99381 0.00000 -0.00076 -0.00010 -0.00094 1.99288 A7 2.11684 0.00004 -0.00128 0.00048 -0.00090 2.11594 A8 2.00854 0.00005 0.00118 0.00072 0.00183 2.01037 A9 1.72303 0.00003 -0.00065 0.00081 0.00005 1.72308 A10 0.95330 0.00006 0.00215 -0.00012 0.00216 0.95545 A11 1.91420 0.00001 0.00067 0.00046 0.00112 1.91532 A12 1.88745 0.00000 -0.00097 -0.00019 -0.00114 1.88631 A13 1.89013 -0.00002 -0.00006 -0.00001 -0.00021 1.88991 A14 1.95678 0.00000 0.00025 -0.00018 0.00001 1.95679 A15 1.93013 0.00002 -0.00128 0.00003 -0.00110 1.92903 A16 1.88337 0.00000 0.00139 -0.00012 0.00131 1.88468 A17 1.89107 0.00000 0.00039 0.00029 0.00076 1.89182 A18 1.86860 0.00002 -0.00077 0.00038 -0.00041 1.86819 A19 1.99397 0.00004 0.00000 0.00049 0.00044 1.99441 A20 1.87163 0.00001 -0.00087 0.00013 -0.00078 1.87085 A21 1.90990 -0.00004 0.00058 -0.00133 -0.00080 1.90910 A22 1.92438 -0.00003 0.00058 0.00006 0.00073 1.92510 A23 1.77011 0.00003 -0.00468 0.00022 -0.00460 1.76552 A24 1.93222 0.00003 0.00048 -0.00002 0.00049 1.93271 A25 1.93587 -0.00004 -0.00141 -0.00032 -0.00176 1.93411 A26 1.90566 0.00000 0.00028 0.00013 0.00041 1.90607 A27 1.93232 -0.00001 0.00082 -0.00015 0.00070 1.93302 A28 1.84952 -0.00002 -0.00019 0.00012 -0.00008 1.84944 A29 1.90597 0.00004 0.00008 0.00026 0.00034 1.90631 A30 1.88044 0.00002 0.00061 0.00003 0.00064 1.88107 A31 1.98459 0.00002 -0.00011 -0.00021 -0.00032 1.98427 A32 1.93406 -0.00002 -0.00027 -0.00005 -0.00032 1.93375 A33 1.87342 0.00000 -0.00008 0.00015 0.00008 1.87350 A34 1.88653 -0.00001 0.00012 0.00017 0.00029 1.88682 A35 1.90139 -0.00001 -0.00025 -0.00007 -0.00031 1.90108 A36 1.88528 -0.00004 0.00029 -0.00008 0.00036 1.88564 A37 1.94205 -0.00002 0.00020 -0.00026 -0.00013 1.94192 A38 1.94128 0.00014 -0.00043 0.00008 -0.00048 1.94080 A39 1.88695 0.00002 -0.00035 0.00026 -0.00011 1.88684 A40 1.89734 -0.00010 -0.00017 -0.00003 -0.00021 1.89714 A41 1.90949 0.00000 0.00043 0.00004 0.00057 1.91005 A42 2.00183 -0.00019 -0.01717 -0.00460 -0.02180 1.98003 A43 1.83151 -0.00021 -0.00802 -0.00175 -0.00993 1.82158 A44 1.91351 -0.00002 0.00043 0.00008 0.00053 1.91404 A45 1.88660 0.00000 -0.00049 -0.00059 -0.00104 1.88556 A46 1.89049 -0.00001 0.00022 0.00004 0.00006 1.89055 A47 1.95395 0.00003 -0.00036 0.00070 0.00026 1.95421 A48 1.93392 0.00003 -0.00067 -0.00003 -0.00050 1.93343 A49 1.88359 -0.00002 0.00089 -0.00025 0.00066 1.88426 A50 1.99175 0.00005 -0.00004 0.00047 0.00036 1.99211 A51 1.91035 -0.00004 -0.00035 -0.00099 -0.00136 1.90899 A52 1.92461 -0.00003 0.00030 0.00021 0.00058 1.92519 A53 1.89531 -0.00003 0.00125 -0.00014 0.00118 1.89649 A54 1.86764 0.00001 -0.00045 0.00026 -0.00020 1.86743 A55 1.86992 0.00005 -0.00074 0.00021 -0.00058 1.86934 A56 1.77043 0.00007 -0.00419 0.00095 -0.00340 1.76703 A57 1.87990 0.00005 0.00076 -0.00015 0.00061 1.88051 A58 1.98448 0.00000 0.00007 -0.00001 0.00006 1.98454 A59 1.93371 0.00004 -0.00029 0.00007 -0.00022 1.93349 A60 1.87319 -0.00001 -0.00026 0.00019 -0.00007 1.87312 A61 1.88778 -0.00005 0.00013 -0.00001 0.00012 1.88789 A62 1.90145 -0.00002 -0.00038 -0.00009 -0.00047 1.90099 A63 1.88680 -0.00005 -0.00004 -0.00002 0.00003 1.88683 A64 1.94025 0.00003 -0.00022 0.00018 -0.00016 1.94009 A65 1.93920 0.00004 -0.00006 -0.00018 -0.00018 1.93902 A66 1.88701 0.00000 -0.00028 0.00009 -0.00019 1.88682 A67 1.90010 0.00001 0.00018 0.00004 0.00016 1.90026 A68 1.90922 -0.00002 0.00042 -0.00010 0.00034 1.90955 A69 1.82025 -0.00003 -0.00710 -0.00076 -0.00810 1.81215 A70 0.89932 0.00006 0.00170 0.00018 0.00196 0.90128 A71 1.11463 0.00006 0.00243 -0.00006 0.00239 1.11702 A72 2.03900 0.00008 -0.00083 -0.00042 -0.00123 2.03778 A73 2.31671 0.00002 0.00179 0.00021 0.00190 2.31860 A74 1.29379 0.00007 0.00676 0.00104 0.00776 1.30156 A75 1.66754 0.00005 0.01405 0.00153 0.01546 1.68300 A76 0.94466 0.00003 -0.00096 0.00007 -0.00081 0.94386 A77 2.69225 -0.00011 -0.01194 -0.00207 -0.01393 2.67831 A78 2.02731 0.00007 -0.00134 -0.00022 -0.00157 2.02574 A79 2.27311 0.00004 0.00315 0.00042 0.00353 2.27664 A80 1.84426 0.00004 0.00270 0.00018 0.00285 1.84711 A81 1.89576 -0.00002 -0.00033 -0.00025 -0.00062 1.89513 A82 1.90054 0.00005 -0.00091 0.00103 0.00017 1.90071 A83 1.92761 0.00008 0.00209 -0.00041 0.00172 1.92934 A84 1.91084 -0.00011 -0.00150 0.00006 -0.00137 1.90947 A85 1.97965 -0.00003 -0.00175 -0.00054 -0.00239 1.97727 A86 1.41816 -0.00002 -0.00092 -0.00119 -0.00198 1.41618 A87 1.42717 0.00006 0.00550 0.00052 0.00606 1.43323 A88 1.42047 -0.00002 0.00073 -0.00145 -0.00058 1.41989 A89 1.42502 -0.00004 0.00744 -0.00038 0.00715 1.43217 A90 1.03130 0.00004 -0.00687 -0.00150 -0.00812 1.02318 A91 1.10526 -0.00005 -0.00660 -0.00216 -0.00866 1.09660 A92 2.12031 -0.00006 -0.00805 -0.00345 -0.01108 2.10923 A93 1.82557 0.00001 0.00040 -0.00053 -0.00005 1.82553 A94 2.46125 0.00001 0.00012 0.00139 0.00147 2.46273 A95 2.12365 0.00000 -0.01180 -0.00350 -0.01502 2.10863 A96 2.84538 0.00003 0.01632 0.00112 0.01692 2.86229 A97 1.42774 0.00006 0.00952 0.00175 0.01121 1.43895 A98 1.02906 -0.00001 -0.00283 -0.00138 -0.00384 1.02521 A99 1.82850 -0.00001 0.00237 -0.00095 0.00150 1.83000 A100 2.67775 0.00004 0.00600 0.00150 0.00743 2.68518 A101 1.42816 -0.00003 0.01016 0.00055 0.01061 1.43877 A102 1.70041 0.00005 0.00755 0.00212 0.00929 1.70970 A103 1.91329 -0.00005 -0.00058 -0.00001 -0.00059 1.91270 A104 1.90257 -0.00008 0.00005 -0.00009 -0.00005 1.90253 A105 1.95751 0.00020 0.00003 0.00032 0.00035 1.95786 A106 1.86458 0.00005 0.00007 -0.00005 0.00002 1.86460 A107 1.91249 -0.00008 0.00076 -0.00041 0.00036 1.91285 A108 1.91104 -0.00004 -0.00034 0.00022 -0.00011 1.91093 A109 1.90833 0.00000 -0.00018 0.00014 -0.00004 1.90829 A110 1.90860 0.00004 0.00029 0.00007 0.00036 1.90896 A111 1.97982 -0.00006 -0.00002 -0.00009 -0.00011 1.97971 A112 1.85333 -0.00001 0.00006 -0.00013 -0.00007 1.85326 A113 1.90507 0.00003 -0.00025 0.00013 -0.00012 1.90496 A114 1.90442 0.00002 0.00011 -0.00013 -0.00002 1.90441 A115 1.90660 0.00001 0.00015 -0.00002 0.00013 1.90673 A116 1.90691 0.00000 -0.00018 0.00001 -0.00017 1.90674 A117 1.98330 -0.00002 -0.00012 0.00020 0.00008 1.98338 A118 1.85303 -0.00001 -0.00002 -0.00004 -0.00007 1.85296 A119 1.90474 0.00001 0.00014 -0.00013 0.00001 1.90475 A120 1.90476 0.00001 0.00005 -0.00004 0.00001 1.90477 A121 1.90512 -0.00001 0.00021 -0.00020 0.00001 1.90512 A122 1.90510 0.00001 0.00000 0.00006 0.00006 1.90516 A123 1.97689 0.00000 -0.00008 0.00008 0.00000 1.97689 A124 1.85307 0.00000 -0.00002 -0.00001 -0.00003 1.85305 A125 1.90973 0.00001 -0.00009 0.00003 -0.00006 1.90967 A126 1.90984 0.00000 -0.00002 0.00004 0.00002 1.90986 A127 1.94494 -0.00001 0.00010 -0.00006 0.00003 1.94498 A128 1.93942 0.00001 -0.00008 0.00008 0.00000 1.93942 A129 1.93936 0.00000 -0.00003 -0.00001 -0.00004 1.93931 A130 1.87962 0.00000 0.00001 -0.00003 -0.00002 1.87960 A131 1.87958 0.00001 0.00000 0.00003 0.00003 1.87962 A132 1.87795 0.00000 0.00000 0.00000 0.00000 1.87796 D1 0.76193 0.00000 -0.00520 -0.00083 -0.00612 0.75581 D2 -1.37681 0.00000 -0.00530 -0.00077 -0.00610 -1.38291 D3 2.86973 0.00002 -0.00639 -0.00053 -0.00693 2.86281 D4 -3.09701 -0.00001 -0.00834 -0.00058 -0.00899 -3.10600 D5 1.04743 -0.00001 -0.00845 -0.00052 -0.00897 1.03846 D6 -0.98921 0.00001 -0.00954 -0.00027 -0.00980 -0.99900 D7 -2.02282 -0.00008 -0.00862 -0.00173 -0.01043 -2.03325 D8 2.12162 -0.00008 -0.00873 -0.00166 -0.01041 2.11121 D9 0.08498 -0.00007 -0.00982 -0.00142 -0.01124 0.07375 D10 -1.57598 -0.00003 -0.00787 -0.00175 -0.00972 -1.58570 D11 2.56846 -0.00004 -0.00798 -0.00169 -0.00970 2.55876 D12 0.53182 -0.00002 -0.00907 -0.00144 -0.01052 0.52130 D13 -1.06941 -0.00002 -0.00560 -0.00180 -0.00737 -1.07678 D14 3.07503 -0.00003 -0.00571 -0.00173 -0.00735 3.06768 D15 1.03839 -0.00001 -0.00680 -0.00149 -0.00817 1.03022 D16 -0.76601 -0.00001 0.00484 0.00060 0.00552 -0.76049 D17 1.36830 0.00001 0.00435 0.00113 0.00550 1.37380 D18 -2.87825 -0.00002 0.00526 0.00055 0.00576 -2.87248 D19 3.09353 -0.00001 0.00819 0.00011 0.00835 3.10188 D20 -1.05534 0.00001 0.00770 0.00065 0.00833 -1.04701 D21 0.98129 -0.00002 0.00861 0.00006 0.00859 0.98989 D22 2.00267 0.00007 0.00927 0.00141 0.01075 2.01342 D23 -2.14621 0.00009 0.00878 0.00195 0.01073 -2.13547 D24 -0.10957 0.00006 0.00969 0.00137 0.01100 -0.09857 D25 1.52441 0.00000 0.00751 0.00123 0.00883 1.53324 D26 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Maximum Force 0.000239 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.061177 0.001800 NO RMS Displacement 0.010272 0.001200 NO Predicted change in Energy=-1.105963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455788 -0.024723 -0.340881 2 6 0 2.589207 -1.118805 -0.333937 3 6 0 3.765388 -0.642085 0.532286 4 1 0 3.468026 -0.703597 1.581024 5 1 0 4.582254 -1.356049 0.385134 6 6 0 4.239784 0.778465 0.221628 7 1 0 4.666803 0.833041 -0.784546 8 6 0 3.011127 -1.379120 -1.792114 9 1 0 3.615768 -2.288540 -1.807024 10 1 0 3.613472 -0.582401 -2.221425 11 1 0 2.137859 -1.542314 -2.424600 12 6 0 2.001023 -2.416036 0.226632 13 1 0 2.768847 -3.190575 0.163627 14 1 0 1.139598 -2.744327 -0.356646 15 1 0 1.709661 -2.298096 1.266987 16 6 0 1.873560 1.483996 -0.503915 17 6 0 3.094936 1.780716 0.379723 18 1 0 2.774161 1.802648 1.423189 19 1 0 3.435684 2.789799 0.126317 20 6 0 2.165191 1.739751 -1.995103 21 1 0 2.230715 2.820050 -2.140928 22 1 0 3.103128 1.309502 -2.337061 23 1 0 1.354448 1.361059 -2.618387 24 6 0 0.685169 2.358619 -0.098792 25 1 0 0.944764 3.400086 -0.303124 26 1 0 -0.203318 2.110102 -0.681154 27 1 0 0.464479 2.252589 0.959293 28 8 0 0.440957 -0.346871 -0.990245 29 1 0 -0.689892 -0.643179 0.632672 30 6 0 -0.215904 -0.515928 1.626471 31 1 0 -0.175821 -1.525469 2.072669 32 8 0 1.064549 -0.012718 1.444568 33 1 0 5.049465 1.045492 0.907003 34 6 0 -1.107585 0.389582 2.491196 35 1 0 -1.242707 1.354838 1.993367 36 1 0 -0.597848 0.590739 3.440999 37 6 0 -2.476909 -0.241842 2.769241 38 1 0 -2.978839 -0.455539 1.816597 39 1 0 -2.337067 -1.210848 3.265469 40 6 0 -3.389558 0.637127 3.632369 41 1 0 -2.886466 0.857220 4.583038 42 1 0 -3.537721 1.603955 3.133954 43 6 0 -4.756540 0.006084 3.921530 44 1 0 -5.257829 -0.217627 2.971869 45 1 0 -4.609027 -0.957911 4.423616 46 6 0 -5.663457 0.893727 4.779277 47 1 0 -6.629356 0.415795 4.966546 48 1 0 -5.203670 1.106346 5.749872 49 1 0 -5.856450 1.852542 4.287264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575342 0.000000 3 C 2.545155 1.536557 0.000000 4 H 2.864209 2.147509 1.091816 0.000000 5 H 3.474812 2.132037 1.094837 1.759930 0.000000 6 C 2.951638 2.575401 1.529549 2.154083 2.167987 7 H 3.353091 2.886028 2.173152 3.065003 2.483428 8 C 2.521815 1.540150 2.552443 3.470325 2.685029 9 H 3.455424 2.142917 2.864537 3.743360 2.570834 10 H 2.915999 2.213473 2.758544 3.807160 2.886385 11 H 2.666493 2.180354 3.493198 4.303233 3.728855 12 C 2.517485 1.530688 2.520577 2.630384 2.794896 13 H 3.464286 2.138241 2.761124 2.946681 2.589014 14 H 2.737968 2.178120 3.479138 3.652496 3.785424 15 H 2.796054 2.174232 2.740105 2.394346 3.149112 16 C 1.573959 2.704739 3.028687 3.416849 4.024088 17 C 2.542772 3.028579 2.518481 2.784624 3.471518 18 H 2.861702 3.414174 2.784414 2.605307 3.784723 19 H 3.472722 4.025611 3.471504 3.784314 4.309254 20 C 2.520530 3.333257 3.823803 4.522833 4.592570 21 H 3.454478 4.348369 4.635480 5.272567 5.417613 22 H 2.911807 3.189560 3.532765 4.420080 4.086970 23 H 2.667901 3.590692 4.444318 5.134693 5.179049 24 C 2.516501 3.971540 4.346290 4.465786 5.405572 25 H 3.462930 4.808899 4.999297 5.172724 6.027093 26 H 2.725049 4.283059 4.979719 5.149089 6.004404 27 H 2.803443 4.189654 4.411063 4.259915 5.505270 28 O 1.247130 2.375205 3.668391 3.987709 4.478889 29 H 2.436028 3.451527 4.456411 4.265126 5.325878 30 C 2.627986 3.474954 4.130841 3.688987 5.026832 31 H 3.277135 3.688158 4.322763 3.767600 5.051312 32 O 1.827851 2.590576 2.919399 2.504522 3.911673 33 H 3.951847 3.503853 2.153412 2.452462 2.501607 34 C 3.842290 4.891102 5.352340 4.791625 6.313240 35 H 3.825412 5.120431 5.586008 5.157343 6.623103 36 H 4.347279 5.227811 5.386864 4.654691 6.321531 37 C 5.018575 6.005356 6.643074 6.080076 7.533737 38 H 4.950376 6.005651 6.867959 6.455934 7.747911 39 H 5.366414 6.101833 6.710719 6.065786 7.496293 40 C 6.300963 7.386509 7.901909 7.282308 8.835557 41 H 6.624045 7.619994 7.931184 7.199153 8.848884 42 H 6.297793 7.548439 8.071479 7.537697 9.069268 43 C 7.534063 8.563548 9.194039 8.580506 10.078421 44 H 7.488937 8.562502 9.356826 8.849359 10.237892 45 H 7.768735 8.629876 9.239753 8.566434 10.047263 46 C 8.817211 9.914721 10.454606 9.806337 11.372976 47 H 9.681549 10.743929 11.350440 10.708497 12.240464 48 H 9.095327 10.133753 10.522558 9.790480 11.428391 49 H 8.855093 10.075392 10.625573 10.040091 11.596906 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 3.196862 2.941108 0.000000 9 H 3.729791 3.448827 1.092180 0.000000 10 H 2.865787 2.275435 1.087147 1.755747 0.000000 11 H 4.099588 3.837661 1.090535 1.767051 1.772046 12 C 3.900886 4.322657 2.484118 2.599887 3.457629 13 H 4.233237 4.548709 2.676751 2.326888 3.633792 14 H 4.728173 5.042007 2.725249 2.905643 3.777748 15 H 4.118194 4.770482 3.449120 3.617026 4.328640 16 C 2.573559 2.881788 3.339304 4.354929 3.201114 17 C 1.529765 2.173563 3.835162 4.648868 3.552347 18 H 2.154240 3.065342 4.529677 5.280189 4.435777 19 H 2.168208 2.484799 4.608743 5.436890 4.112814 20 C 3.184636 2.923291 3.237926 4.285636 2.746111 21 H 3.712964 3.423814 4.285294 5.303542 3.673577 22 H 2.849715 2.254417 2.744835 3.672826 1.962936 23 H 4.090265 3.822757 3.306946 4.369377 3.006294 24 C 3.903184 4.318687 4.716791 5.753482 4.661558 25 H 4.243280 4.546984 5.415511 6.461923 5.163534 26 H 4.725403 5.035837 4.872531 5.933047 4.918322 27 H 4.119481 4.766090 5.219671 6.181018 5.298140 28 O 4.143200 4.392298 2.883453 3.810070 3.411177 29 H 5.147012 5.734275 4.485391 5.215174 5.164156 30 C 4.847907 5.610129 4.779702 5.441760 5.429074 31 H 5.313383 6.097316 5.011448 5.478179 5.804082 32 O 3.493375 4.319779 4.016507 4.718149 4.501228 33 H 1.093903 1.747256 4.161586 4.531799 3.807778 34 C 5.822073 6.653623 6.199907 6.925107 6.741063 35 H 5.790421 6.550678 6.316605 7.163934 6.715642 36 H 5.813973 6.755035 6.655113 7.320284 7.153638 37 C 7.255710 8.050925 7.226195 7.889986 7.881337 38 H 7.495013 8.178155 7.053757 7.744634 7.731771 39 H 7.515138 8.344717 7.362788 7.894799 8.118489 40 C 8.358230 9.189803 8.628965 9.339225 9.208506 41 H 8.355330 9.266252 8.968020 9.644053 9.519581 42 H 8.345817 9.124865 8.720797 9.525607 9.197815 43 C 9.758058 10.565529 9.741723 10.400825 10.399005 44 H 9.937841 10.663624 9.613545 10.289180 10.286076 45 H 9.948526 10.787654 9.842737 10.403783 10.578614 46 C 10.902277 11.733460 11.117438 11.815676 11.715383 47 H 11.865243 12.682758 11.909665 12.576058 12.553041 48 H 10.947503 11.840589 11.425497 12.100182 12.005642 49 H 10.936955 11.726103 11.226594 12.000493 11.746123 11 12 13 14 15 11 H 0.000000 12 C 2.794843 0.000000 13 H 3.132703 1.092444 0.000000 14 H 2.591871 1.090891 1.767562 0.000000 15 H 3.792409 1.086802 1.770818 1.777717 0.000000 16 C 3.594083 3.969911 4.806118 4.294078 4.179375 17 C 4.452274 4.339678 4.986659 4.984135 4.398060 18 H 5.138008 4.452728 5.149641 5.149232 4.239536 19 H 5.192180 5.400836 6.017553 6.010975 5.492446 20 C 3.310160 4.715254 5.415961 4.882964 5.210849 21 H 4.372563 5.751061 6.459735 5.944451 6.170965 22 H 3.012020 4.654760 5.159058 4.920470 5.286367 23 H 3.013447 4.772698 5.518832 4.692103 5.348993 24 C 4.768330 4.963336 5.933307 5.129625 4.959832 25 H 5.509215 5.934947 6.854338 6.147734 5.959831 26 H 4.675559 5.115576 6.135519 5.047198 5.185263 27 H 5.352776 4.969287 5.964162 5.211204 4.727990 28 O 2.523080 2.862873 3.851902 2.576304 3.242219 29 H 4.260461 3.247909 4.321123 2.956451 2.983112 30 C 4.796336 3.238013 4.266426 3.276568 2.648236 31 H 5.057552 2.989918 3.884339 3.019522 2.191145 32 O 4.296756 2.852418 3.826776 3.272872 2.381314 33 H 5.125794 4.662411 4.868069 5.589866 4.739564 34 C 6.199208 4.760587 5.767307 4.793894 4.081566 35 H 6.272172 5.278506 6.332558 5.291606 4.752687 36 H 6.814636 5.111456 6.031098 5.344483 4.289091 37 C 7.068472 5.589620 6.557607 5.395620 4.900236 38 H 6.734198 5.583060 6.576369 5.188743 5.067457 39 H 7.246497 5.431946 6.293735 5.249616 4.642418 40 C 8.484644 7.069598 8.037999 6.918072 6.341341 41 H 8.950341 7.319838 8.240049 7.319891 6.486648 42 H 8.544515 7.435761 8.460683 7.277991 6.800484 43 C 9.497560 8.073636 8.998439 7.786654 7.359864 44 H 9.250561 8.065995 9.008450 7.641354 7.468661 45 H 9.631202 7.964519 8.807118 7.686928 7.189313 46 C 10.894525 9.509225 10.444592 9.267939 8.768511 47 H 11.633026 10.245462 11.153481 9.933749 9.517938 48 H 11.302010 9.737605 10.640991 9.610114 8.915191 49 H 10.976482 9.820864 10.808939 9.572972 9.143080 16 17 18 19 20 16 C 0.000000 17 C 1.536431 0.000000 18 H 2.150896 1.091879 0.000000 19 H 2.131326 1.094793 1.758964 0.000000 20 C 1.540812 2.550667 3.472682 2.686481 0.000000 21 H 2.142992 2.860206 3.746114 2.567736 1.092065 22 H 2.214206 2.757358 3.806690 2.893113 1.087094 23 H 2.180730 3.492002 4.306382 3.729108 1.090502 24 C 1.530151 2.523871 2.643751 2.793193 2.483840 25 H 2.138780 2.777027 2.979707 2.600299 2.666262 26 H 2.176429 3.480292 3.658985 3.788976 2.733763 27 H 2.171917 2.734569 2.398391 3.132173 3.447301 28 O 2.375066 3.667021 3.986093 4.478148 2.887337 29 H 3.519657 4.501574 4.313543 5.390929 4.553576 30 C 3.592228 4.217893 3.789144 5.149019 4.886052 31 H 4.460452 4.949220 4.494506 5.954225 5.717410 32 O 2.586742 2.910802 2.493749 3.900534 4.014212 33 H 3.502763 2.153779 2.452905 2.501273 4.150090 34 C 4.365279 4.904565 4.266773 5.656411 5.714972 35 H 3.995525 4.647619 4.081773 5.237589 5.260212 36 H 4.740054 4.942076 4.112266 5.665012 6.205306 37 C 5.711273 6.391087 5.793577 7.150850 6.940805 38 H 5.717722 6.629946 6.192834 7.384807 6.768264 39 H 6.260976 6.839857 6.212875 7.693121 7.526618 40 C 6.747329 7.344125 6.650591 7.969337 7.983700 41 H 6.994840 7.368709 6.551426 7.972880 8.340866 42 H 6.521537 7.183952 6.542633 7.686383 7.671302 43 C 8.107220 8.794282 8.135159 9.448029 9.269440 44 H 8.113773 8.971136 8.425722 9.629068 9.143488 45 H 8.501024 9.121633 8.434140 9.860502 9.714287 46 C 9.223186 9.841355 9.125945 10.394205 10.387287 47 H 10.166935 10.838072 10.144204 11.417913 11.294312 48 H 9.451966 9.907580 9.102242 10.444943 10.709153 49 H 9.101883 9.767362 9.093562 10.224270 10.189583 21 22 23 24 25 21 H 0.000000 22 H 1.755371 0.000000 23 H 1.767616 1.771916 0.000000 24 C 2.602297 3.457892 2.791312 0.000000 25 H 2.316816 3.628495 3.112220 1.092608 0.000000 26 H 2.925660 3.783592 2.596261 1.091016 1.767783 27 H 3.612890 4.326411 3.792976 1.086043 1.772320 28 O 3.815324 3.412424 2.530284 2.859022 3.842609 29 H 5.311945 5.198007 4.331937 3.381808 4.460471 30 C 5.595355 5.482495 4.899787 3.471525 4.517261 31 H 6.513783 6.183388 5.716623 4.532405 5.582221 32 O 4.715962 4.494973 4.298710 2.854668 3.836144 33 H 4.514897 3.792344 5.116748 4.667227 4.884372 34 C 6.205482 6.472127 5.754409 3.714716 4.591676 35 H 5.594989 6.135221 5.292781 3.016855 3.773849 36 H 6.642930 6.899263 6.412567 4.159526 4.928543 37 C 7.459669 7.721256 6.802582 4.998674 5.866081 38 H 7.316485 7.573544 6.461152 5.001315 5.895228 39 H 8.145054 8.205865 7.406872 5.761359 6.690738 40 C 8.347670 8.845403 7.880459 5.786925 6.473669 41 H 8.674674 9.163382 8.372558 6.077031 6.709625 42 H 7.910634 8.609273 7.555246 5.371496 5.927247 43 C 9.669206 10.131300 9.052660 7.163073 7.865864 44 H 9.562765 10.021101 8.801445 7.168350 7.892122 45 H 10.205308 10.503583 9.514750 7.712332 8.495811 46 C 10.673234 11.299033 10.207587 8.139197 8.705241 47 H 11.610232 12.200927 11.052867 9.106838 9.697562 48 H 10.975955 11.594941 10.634921 8.393658 8.927667 49 H 10.375933 11.155744 9.996331 7.892173 8.350034 26 27 28 29 30 26 H 0.000000 27 H 1.776885 0.000000 28 O 2.558778 3.249376 0.000000 29 H 3.089247 3.134441 2.000119 0.000000 30 C 3.495901 2.927923 2.703193 1.108374 0.000000 31 H 4.560886 3.990403 3.339305 1.765304 1.104479 32 O 3.260758 2.393155 2.535516 2.033401 1.387758 33 H 5.589934 4.741510 5.174609 5.988914 5.538934 34 C 3.720443 2.879046 3.880823 2.166836 1.537138 35 H 2.967122 2.188550 3.825243 2.479752 2.165341 36 H 4.410926 3.170039 4.646952 3.068832 2.159423 37 C 4.754585 4.260265 4.760116 2.814148 2.548173 38 H 4.530429 4.463783 4.425514 2.583828 2.770127 39 H 5.581884 5.016224 5.155092 3.157064 2.769216 40 C 5.561319 4.960711 6.083557 4.233860 3.927498 41 H 6.039927 5.129075 6.601748 4.762513 4.214111 42 H 5.092099 4.600813 6.053480 4.406377 4.219108 43 C 6.807600 6.409420 7.159895 5.270271 5.114407 44 H 6.656650 6.549598 6.941990 5.149659 5.226862 45 H 7.408215 6.931761 7.428701 5.461679 5.226748 46 C 7.817224 7.347815 8.490603 6.655281 6.450050 47 H 8.721305 8.351909 9.276548 7.428400 7.290855 48 H 8.207871 7.509423 8.910827 7.044201 6.671733 49 H 7.530566 7.154689 8.505696 6.802793 6.671224 31 32 33 34 35 31 H 0.000000 32 O 2.054616 0.000000 33 H 5.939044 4.157925 0.000000 34 C 2.170431 2.444472 6.391334 0.000000 35 H 3.072573 2.737667 6.392755 1.094446 0.000000 36 H 2.555147 2.667108 6.206455 1.096550 1.759355 37 C 2.725421 3.788031 7.859482 1.533314 2.162087 38 H 3.011185 4.084542 8.217915 2.161228 2.514531 39 H 2.488522 4.040073 8.075537 2.161597 3.065716 40 C 4.175835 5.004783 8.877584 2.563388 2.794711 41 H 4.396221 5.120284 8.748011 2.785481 3.107405 42 H 4.714021 5.162223 8.888811 2.791666 2.574895 43 C 5.171743 6.326197 10.311425 3.937994 4.228944 44 H 5.324079 6.507466 10.587704 4.221881 4.421687 45 H 5.049989 6.477468 10.472186 4.220199 4.752581 46 C 6.579695 7.563597 11.392289 5.123031 5.245660 47 H 7.334244 8.472552 12.380277 6.051280 6.223952 48 H 6.762214 7.686256 11.339483 5.283051 5.464641 49 H 6.970290 7.711054 11.446243 5.283733 5.176514 36 37 38 39 40 36 H 0.000000 37 C 2.162249 0.000000 38 H 3.066349 1.097784 0.000000 39 H 2.510261 1.097621 1.755447 0.000000 40 C 2.798646 1.533136 2.158619 2.158093 0.000000 41 H 2.571583 2.159985 3.063506 2.512914 1.097868 42 H 3.124698 2.159932 2.507847 3.063003 1.097783 43 C 4.226990 2.566312 2.793575 2.786609 1.533123 44 H 4.752785 2.788398 2.566136 3.098958 2.158078 45 H 4.410602 2.792068 3.115516 2.562632 2.158083 46 C 5.248160 3.934953 4.219617 4.217313 2.559659 47 H 6.223904 4.743780 4.899763 4.895240 3.510741 48 H 5.177870 4.258756 4.781214 4.445117 2.827541 49 H 5.473683 4.255836 4.439829 4.776451 2.826955 41 42 43 44 45 41 H 0.000000 42 H 1.755446 0.000000 43 C 2.158518 2.158469 0.000000 44 H 3.061785 2.510619 1.096902 0.000000 45 H 2.507456 3.061712 1.096875 1.754005 0.000000 46 C 2.784155 2.780335 1.531711 2.160177 2.160297 47 H 3.788292 3.785277 2.183429 2.502208 2.502712 48 H 2.606338 3.141023 2.180215 3.077846 2.524621 49 H 3.146260 2.601620 2.180131 2.524720 3.077873 46 47 48 49 46 C 0.000000 47 H 1.093823 0.000000 48 H 1.094836 1.767212 0.000000 49 H 1.094828 1.767215 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8258693 0.1657488 0.1564595 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.7185540706 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603379539 A.U. after 10 cycles Convg = 0.7906D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000016366 0.000184545 0.000360093 2 6 0.000017188 0.000106928 0.000267853 3 6 -0.000160052 -0.000195331 0.000009781 4 1 -0.000017239 0.000279324 -0.000149021 5 1 0.000016195 0.000015422 -0.000006634 6 6 0.000072053 -0.000005453 -0.000051027 7 1 0.000011222 0.000026148 0.000019799 8 6 0.000129122 -0.000077364 -0.000118034 9 1 -0.000021544 0.000020792 -0.000000425 10 1 -0.000012315 -0.000014184 0.000002628 11 1 -0.000020580 0.000000499 -0.000015185 12 6 -0.000236541 0.000415129 -0.000155510 13 1 -0.000006441 0.000009140 0.000002327 14 1 0.000001340 0.000029274 0.000033806 15 1 0.000217761 -0.000592459 0.000228440 16 6 0.000052428 0.000076061 0.000080285 17 6 -0.000120826 0.000177410 0.000005473 18 1 -0.000152750 -0.000290664 -0.000209620 19 1 0.000026554 0.000000826 -0.000012132 20 6 0.000054371 0.000020061 -0.000013227 21 1 -0.000014636 -0.000006627 -0.000019826 22 1 -0.000004437 0.000003220 -0.000003372 23 1 -0.000020757 0.000007149 -0.000021342 24 6 0.000135786 -0.000126839 -0.000050538 25 1 0.000010589 -0.000025126 -0.000015404 26 1 0.000023097 0.000006464 0.000049520 27 1 0.000017011 0.000172591 -0.000191215 28 8 -0.000152457 0.000003873 0.000131410 29 1 -0.000037171 -0.000112272 -0.000468071 30 6 -0.000084562 0.000367994 -0.000046961 31 1 0.000074314 0.000046716 -0.000005680 32 8 0.000152119 -0.000332125 0.000266645 33 1 -0.000008269 -0.000012037 0.000002846 34 6 0.000154054 -0.000132293 0.000081865 35 1 -0.000031071 -0.000038674 0.000005756 36 1 -0.000010663 -0.000041178 -0.000031882 37 6 -0.000132072 0.000035892 0.000090054 38 1 0.000007761 -0.000008039 -0.000022125 39 1 0.000002402 -0.000008249 -0.000007573 40 6 0.000031517 0.000000037 -0.000021973 41 1 -0.000001654 -0.000004245 0.000010511 42 1 0.000014177 0.000012939 0.000004959 43 6 0.000004604 0.000008339 0.000001422 44 1 -0.000001114 -0.000003696 -0.000012237 45 1 -0.000011273 -0.000001378 -0.000005176 46 6 0.000011024 0.000007224 -0.000006179 47 1 0.000006109 -0.000003839 -0.000002323 48 1 -0.000005606 -0.000003107 0.000006028 49 1 0.000004867 0.000001179 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592459 RMS 0.000122509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248255 RMS 0.000042841 Search for a local minimum. Step number 18 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -3.07D-05 DEPred=-1.11D-05 R= 2.78D+00 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 3.8262D+00 6.1397D-01 Trust test= 2.78D+00 RLast= 2.05D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00054 0.00151 0.00221 0.00234 0.00248 Eigenvalues --- 0.00288 0.00329 0.00347 0.00444 0.00696 Eigenvalues --- 0.00740 0.00962 0.01089 0.01180 0.01514 Eigenvalues --- 0.01967 0.02024 0.02335 0.02502 0.02630 Eigenvalues --- 0.02703 0.02917 0.03094 0.03144 0.03278 Eigenvalues --- 0.03395 0.03436 0.03441 0.03448 0.03520 Eigenvalues --- 0.03867 0.04161 0.04309 0.04422 0.04518 Eigenvalues --- 0.04723 0.04791 0.04793 0.04821 0.04902 Eigenvalues --- 0.04957 0.05073 0.05147 0.05230 0.05333 Eigenvalues --- 0.05449 0.05491 0.05521 0.05777 0.05782 Eigenvalues --- 0.05850 0.05959 0.06031 0.06112 0.06384 Eigenvalues --- 0.06710 0.07102 0.07317 0.07407 0.07719 Eigenvalues --- 0.08061 0.08438 0.08470 0.08515 0.08535 Eigenvalues --- 0.08949 0.09029 0.09611 0.09908 0.10380 Eigenvalues --- 0.11086 0.11171 0.11295 0.11391 0.12285 Eigenvalues --- 0.12316 0.12343 0.13058 0.14446 0.14821 Eigenvalues --- 0.15992 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16017 0.16051 0.16115 0.16162 0.16812 Eigenvalues --- 0.20110 0.21596 0.21907 0.21940 0.22097 Eigenvalues --- 0.22443 0.23072 0.23972 0.24245 0.25670 Eigenvalues --- 0.26250 0.26823 0.27293 0.27852 0.27893 Eigenvalues --- 0.28116 0.28531 0.28925 0.29162 0.29278 Eigenvalues --- 0.29345 0.29967 0.30883 0.31900 0.33228 Eigenvalues --- 0.33374 0.33924 0.33992 0.34030 0.34034 Eigenvalues --- 0.34070 0.34135 0.34151 0.34260 0.34260 Eigenvalues --- 0.34303 0.34370 0.34377 0.34418 0.34549 Eigenvalues --- 0.34625 0.34642 0.34759 0.34800 0.34922 Eigenvalues --- 0.34948 0.35067 0.35373 0.35492 0.36400 Eigenvalues --- 0.774191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.47304626D-06. DIIS coeffs: 2.09211 -1.56391 0.03307 0.87073 -0.43199 Iteration 1 RMS(Cart)= 0.00926594 RMS(Int)= 0.00009896 Iteration 2 RMS(Cart)= 0.00013914 RMS(Int)= 0.00004410 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97696 -0.00006 0.00041 0.00023 0.00067 2.97763 R2 2.97435 -0.00001 0.00075 0.00038 0.00122 2.97557 R3 2.35673 0.00006 0.00034 0.00020 0.00057 2.35731 R4 4.60343 -0.00001 -0.00829 -0.00073 -0.00899 4.59444 R5 4.96617 0.00002 -0.00651 -0.00238 -0.00887 4.95730 R6 3.45414 -0.00007 -0.00429 -0.00325 -0.00754 3.44660 R7 2.90367 -0.00011 -0.00009 -0.00041 -0.00057 2.90310 R8 2.91046 0.00016 -0.00003 0.00033 0.00030 2.91076 R9 2.89258 -0.00001 0.00006 -0.00008 -0.00011 2.89247 R10 2.06323 -0.00012 -0.00013 -0.00001 -0.00016 2.06307 R11 2.06894 0.00000 0.00004 -0.00006 -0.00002 2.06892 R12 2.89043 0.00001 -0.00003 -0.00015 -0.00026 2.89017 R13 4.73286 -0.00011 0.01171 -0.00077 0.01102 4.74388 R14 2.06811 -0.00001 -0.00017 0.00014 -0.00003 2.06809 R15 2.89084 0.00001 0.00017 -0.00035 -0.00024 2.89060 R16 2.06718 -0.00001 0.00006 -0.00008 -0.00001 2.06716 R17 2.06392 -0.00003 -0.00008 -0.00002 -0.00011 2.06381 R18 2.05441 -0.00002 0.00001 -0.00001 0.00000 2.05441 R19 2.06081 0.00002 0.00004 -0.00002 0.00002 2.06083 R20 2.06442 -0.00001 0.00003 -0.00003 0.00000 2.06442 R21 2.06149 -0.00003 -0.00017 0.00006 -0.00011 2.06138 R22 2.05376 0.00002 0.00026 -0.00010 0.00016 2.05392 R23 5.00444 0.00006 0.01211 0.00516 0.01742 5.02186 R24 4.50003 0.00008 0.00404 0.00345 0.00744 4.50748 R25 2.90343 -0.00013 -0.00013 -0.00070 -0.00089 2.90254 R26 2.91171 0.00006 -0.00023 0.00011 -0.00012 2.91159 R27 2.89157 -0.00018 -0.00019 -0.00028 -0.00058 2.89098 R28 2.06335 -0.00007 0.00031 -0.00028 0.00005 2.06340 R29 2.06886 0.00001 0.00008 -0.00008 -0.00001 2.06885 R30 4.71250 -0.00013 0.00568 -0.00109 0.00466 4.71716 R31 2.06370 -0.00001 -0.00002 0.00001 0.00000 2.06370 R32 2.05431 0.00000 0.00000 0.00000 0.00000 2.05431 R33 2.06075 0.00003 0.00010 -0.00006 0.00004 2.06079 R34 2.06473 -0.00002 -0.00010 0.00005 -0.00004 2.06469 R35 2.06172 -0.00005 -0.00010 -0.00002 -0.00012 2.06160 R36 2.05232 -0.00007 -0.00004 -0.00005 -0.00009 2.05224 R37 4.52241 0.00014 0.00158 0.00479 0.00639 4.52880 R38 3.77968 -0.00016 -0.01410 0.00098 -0.01312 3.76656 R39 5.10829 0.00001 -0.01104 0.00016 -0.01085 5.09744 R40 4.79143 -0.00004 -0.00553 -0.00088 -0.00647 4.78496 R41 2.09452 0.00025 0.00005 0.00047 0.00052 2.09505 R42 2.08716 -0.00004 -0.00030 -0.00003 -0.00033 2.08683 R43 2.62248 0.00003 0.00047 -0.00021 0.00009 2.62257 R44 2.90477 -0.00008 -0.00019 0.00008 -0.00012 2.90465 R45 2.06820 -0.00003 -0.00014 0.00003 -0.00011 2.06809 R46 2.07218 -0.00004 0.00006 -0.00012 -0.00006 2.07212 R47 2.89754 0.00006 0.00003 0.00008 0.00011 2.89766 R48 2.07451 0.00002 0.00008 -0.00004 0.00003 2.07455 R49 2.07420 0.00000 0.00001 0.00004 0.00005 2.07425 R50 2.89721 -0.00004 -0.00008 -0.00001 -0.00009 2.89712 R51 2.07467 0.00001 0.00000 0.00003 0.00002 2.07469 R52 2.07451 0.00001 0.00001 0.00003 0.00003 2.07454 R53 2.89718 -0.00001 -0.00003 -0.00002 -0.00005 2.89713 R54 2.07284 0.00001 0.00002 0.00002 0.00004 2.07289 R55 2.07279 0.00000 -0.00002 0.00002 0.00000 2.07279 R56 2.89452 -0.00001 0.00006 -0.00009 -0.00003 2.89449 R57 2.06703 0.00000 0.00001 -0.00001 -0.00001 2.06702 R58 2.06894 0.00000 0.00002 0.00000 0.00002 2.06896 R59 2.06893 0.00000 -0.00003 0.00002 -0.00001 2.06891 A1 2.06599 -0.00002 0.00019 -0.00050 -0.00037 2.06562 A2 1.99145 -0.00001 -0.00016 -0.00043 -0.00055 1.99090 A3 2.04389 -0.00002 0.00116 0.00026 0.00142 2.04531 A4 1.90134 -0.00002 0.00048 0.00008 0.00055 1.90189 A5 1.72567 -0.00003 0.00096 -0.00002 0.00096 1.72663 A6 1.99288 0.00000 -0.00032 -0.00044 -0.00073 1.99215 A7 2.11594 0.00006 -0.00009 0.00063 0.00057 2.11651 A8 2.01037 0.00005 0.00154 0.00091 0.00247 2.01284 A9 1.72308 0.00006 0.00069 0.00083 0.00155 1.72463 A10 0.95545 0.00005 0.00170 0.00046 0.00211 0.95756 A11 1.91532 0.00002 0.00053 -0.00013 0.00040 1.91572 A12 1.88631 0.00001 -0.00028 0.00006 -0.00024 1.88608 A13 1.88991 -0.00002 -0.00033 0.00020 -0.00009 1.88983 A14 1.95679 -0.00002 -0.00030 -0.00023 -0.00051 1.95628 A15 1.92903 0.00003 0.00010 0.00014 0.00017 1.92919 A16 1.88468 -0.00001 0.00026 -0.00002 0.00026 1.88494 A17 1.89182 0.00000 0.00096 -0.00003 0.00089 1.89272 A18 1.86819 0.00003 0.00024 -0.00007 0.00017 1.86835 A19 1.99441 0.00001 0.00014 -0.00003 0.00014 1.99455 A20 1.87085 0.00001 -0.00004 0.00012 0.00011 1.87095 A21 1.90910 -0.00003 -0.00174 0.00004 -0.00170 1.90740 A22 1.92510 -0.00003 0.00048 -0.00001 0.00044 1.92555 A23 1.76552 0.00003 -0.00144 -0.00023 -0.00165 1.76386 A24 1.93271 0.00005 0.00085 0.00031 0.00116 1.93387 A25 1.93411 -0.00004 -0.00145 -0.00044 -0.00189 1.93222 A26 1.90607 -0.00001 0.00001 -0.00012 -0.00011 1.90596 A27 1.93302 -0.00001 0.00058 0.00016 0.00074 1.93376 A28 1.84944 -0.00001 -0.00005 0.00022 0.00016 1.84960 A29 1.90631 0.00003 0.00012 -0.00012 0.00001 1.90632 A30 1.88107 0.00000 0.00025 0.00002 0.00027 1.88134 A31 1.98427 0.00001 -0.00008 -0.00018 -0.00026 1.98401 A32 1.93375 0.00000 -0.00042 0.00035 -0.00008 1.93367 A33 1.87350 0.00000 0.00027 -0.00023 0.00004 1.87354 A34 1.88682 0.00000 0.00024 -0.00002 0.00021 1.88704 A35 1.90108 0.00000 -0.00021 0.00005 -0.00016 1.90092 A36 1.88564 -0.00004 0.00013 0.00007 0.00018 1.88582 A37 1.94192 -0.00002 -0.00041 -0.00023 -0.00060 1.94132 A38 1.94080 0.00012 0.00013 0.00060 0.00069 1.94149 A39 1.88684 0.00003 0.00008 0.00003 0.00011 1.88695 A40 1.89714 -0.00010 -0.00022 -0.00018 -0.00040 1.89674 A41 1.91005 0.00001 0.00029 -0.00030 0.00001 1.91006 A42 1.98003 -0.00016 -0.01341 -0.00384 -0.01724 1.96279 A43 1.82158 -0.00019 -0.00609 -0.00287 -0.00893 1.81264 A44 1.91404 -0.00001 -0.00013 -0.00010 -0.00023 1.91382 A45 1.88556 0.00003 -0.00051 0.00027 -0.00026 1.88530 A46 1.89055 -0.00002 0.00008 0.00033 0.00049 1.89104 A47 1.95421 0.00000 0.00026 -0.00013 0.00016 1.95437 A48 1.93343 0.00003 -0.00001 -0.00027 -0.00037 1.93305 A49 1.88426 -0.00002 0.00030 -0.00007 0.00023 1.88449 A50 1.99211 0.00002 -0.00005 -0.00019 -0.00022 1.99189 A51 1.90899 -0.00002 -0.00138 0.00024 -0.00111 1.90789 A52 1.92519 -0.00003 0.00034 0.00020 0.00051 1.92570 A53 1.89649 -0.00004 0.00053 -0.00052 -0.00005 1.89644 A54 1.86743 0.00001 0.00048 -0.00005 0.00043 1.86787 A55 1.86934 0.00006 0.00015 0.00034 0.00051 1.86984 A56 1.76703 0.00009 0.00014 0.00063 0.00080 1.76783 A57 1.88051 0.00002 0.00050 -0.00011 0.00039 1.88090 A58 1.98454 0.00001 0.00004 0.00020 0.00024 1.98478 A59 1.93349 0.00001 -0.00008 -0.00021 -0.00030 1.93319 A60 1.87312 -0.00001 0.00006 -0.00009 -0.00003 1.87309 A61 1.88789 -0.00002 -0.00021 0.00014 -0.00007 1.88782 A62 1.90099 0.00000 -0.00030 0.00007 -0.00023 1.90076 A63 1.88683 -0.00004 -0.00007 0.00011 0.00001 1.88684 A64 1.94009 0.00002 -0.00002 -0.00012 -0.00010 1.93999 A65 1.93902 0.00003 -0.00030 0.00037 0.00004 1.93906 A66 1.88682 0.00001 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-0.00394 -1.00696 D205 1.01704 -0.00002 -0.00216 -0.00192 -0.00408 1.01296 D206 -3.13457 -0.00003 -0.00225 -0.00191 -0.00416 -3.13872 D207 -3.13531 0.00000 -0.00143 -0.00183 -0.00326 -3.13857 D208 -1.11525 0.00000 -0.00154 -0.00185 -0.00340 -1.11865 D209 1.01633 0.00000 -0.00163 -0.00185 -0.00348 1.01285 D210 1.12973 -0.00001 -0.00142 -0.00193 -0.00335 1.12638 D211 -3.13340 -0.00001 -0.00154 -0.00195 -0.00349 -3.13688 D212 -1.00182 -0.00002 -0.00162 -0.00194 -0.00357 -1.00538 D213 -1.00507 0.00000 0.00098 -0.00110 -0.00012 -1.00519 D214 1.01333 0.00000 0.00086 -0.00103 -0.00016 1.01317 D215 -3.13732 0.00000 0.00109 -0.00115 -0.00006 -3.13738 D216 -3.13770 0.00000 0.00068 -0.00100 -0.00031 -3.13802 D217 -1.11931 0.00000 0.00057 -0.00093 -0.00035 -1.11966 D218 1.01322 0.00000 0.00080 -0.00104 -0.00025 1.01297 D219 1.12761 0.00000 0.00080 -0.00103 -0.00023 1.12738 D220 -3.13718 0.00000 0.00069 -0.00096 -0.00027 -3.13745 D221 -1.00465 0.00000 0.00091 -0.00107 -0.00016 -1.00481 D222 3.14101 0.00000 0.00015 -0.00073 -0.00058 3.14043 D223 -1.04580 -0.00001 0.00006 -0.00071 -0.00065 -1.04645 D224 1.04469 -0.00001 0.00009 -0.00069 -0.00060 1.04409 D225 1.01129 0.00000 0.00035 -0.00081 -0.00046 1.01082 D226 3.10766 0.00000 0.00026 -0.00080 -0.00053 3.10713 D227 -1.08503 0.00000 0.00029 -0.00077 -0.00048 -1.08551 D228 -1.01227 0.00000 0.00047 -0.00083 -0.00035 -1.01262 D229 1.08410 0.00000 0.00039 -0.00081 -0.00043 1.08368 D230 -3.10859 0.00000 0.00041 -0.00079 -0.00037 -3.10896 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.050878 0.001800 NO RMS Displacement 0.009326 0.001200 NO Predicted change in Energy=-6.250159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455515 -0.025053 -0.335050 2 6 0 2.590374 -1.118159 -0.329593 3 6 0 3.770384 -0.637571 0.528713 4 1 0 3.478814 -0.693791 1.579284 5 1 0 4.586835 -1.351816 0.380695 6 6 0 4.242252 0.782047 0.210707 7 1 0 4.662389 0.835071 -0.798426 8 6 0 3.005689 -1.382755 -1.789064 9 1 0 3.613004 -2.290324 -1.803914 10 1 0 3.603335 -0.585677 -2.224234 11 1 0 2.129633 -1.550595 -2.416474 12 6 0 2.006102 -2.413935 0.238221 13 1 0 2.769871 -3.191339 0.162478 14 1 0 1.134776 -2.737768 -0.332604 15 1 0 1.730920 -2.297048 1.283176 16 6 0 1.871916 1.484281 -0.502086 17 6 0 3.096824 1.782386 0.375357 18 1 0 2.781481 1.801496 1.420560 19 1 0 3.434467 2.792474 0.121811 20 6 0 2.156589 1.737761 -1.994941 21 1 0 2.224175 2.817678 -2.142631 22 1 0 3.091461 1.304567 -2.341543 23 1 0 1.341551 1.360397 -2.613445 24 6 0 0.685733 2.359277 -0.092490 25 1 0 0.941206 3.399712 -0.306898 26 1 0 -0.207467 2.104625 -0.664786 27 1 0 0.474931 2.260493 0.968262 28 8 0 0.440237 -0.348968 -0.983420 29 1 0 -0.686945 -0.643227 0.633869 30 6 0 -0.212973 -0.518210 1.628267 31 1 0 -0.171064 -1.528104 2.073065 32 8 0 1.066436 -0.012069 1.446780 33 1 0 5.056123 1.051369 0.890184 34 6 0 -1.104066 0.384017 2.496912 35 1 0 -1.231754 1.354271 2.007033 36 1 0 -0.597470 0.573935 3.450664 37 6 0 -2.478364 -0.241660 2.763499 38 1 0 -2.978849 -0.439843 1.806729 39 1 0 -2.346950 -1.217819 3.247928 40 6 0 -3.387144 0.633131 3.634833 41 1 0 -2.886775 0.834901 4.591003 42 1 0 -3.523843 1.608397 3.149718 43 6 0 -4.761357 0.010841 3.908116 44 1 0 -5.259937 -0.194209 2.952807 45 1 0 -4.625564 -0.961778 4.396692 46 6 0 -5.664183 0.894411 4.774316 47 1 0 -6.635615 0.423125 4.949386 48 1 0 -5.207615 1.088049 5.750399 49 1 0 -5.845241 1.862273 4.295678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575695 0.000000 3 C 2.545562 1.536255 0.000000 4 H 2.864546 2.147842 1.091729 0.000000 5 H 3.475306 2.131892 1.094827 1.759921 0.000000 6 C 2.952146 2.575152 1.529413 2.152658 2.168180 7 H 3.352398 2.885855 2.173855 3.064599 2.485660 8 C 2.522013 1.540309 2.551890 3.470487 2.684927 9 H 3.455976 2.143213 2.863129 3.743388 2.569370 10 H 2.914867 2.213434 2.758498 3.807091 2.887888 11 H 2.667216 2.180448 3.492821 4.303543 3.728473 12 C 2.517646 1.530628 2.520426 2.631773 2.794384 13 H 3.464164 2.138324 2.767107 2.957649 2.594768 14 H 2.731611 2.177592 3.478379 3.650708 3.787660 15 H 2.802938 2.174734 2.735415 2.390241 3.140731 16 C 1.574606 2.705297 3.028033 3.414414 4.024119 17 C 2.542717 3.027641 2.516624 2.779714 3.470358 18 H 2.859482 3.409391 2.778915 2.595751 3.779417 19 H 3.473245 4.026079 3.470392 3.778920 4.309305 20 C 2.520765 3.334341 3.823005 4.520598 4.592954 21 H 3.455331 4.348795 4.633097 5.268508 5.416089 22 H 2.910365 3.188829 3.531459 4.417732 4.086942 23 H 2.668997 3.594270 4.445702 5.134838 5.181973 24 C 2.517227 3.971957 4.345350 4.462886 5.405064 25 H 3.463282 4.809515 5.000215 5.172418 6.028301 26 H 2.722088 4.280958 4.976683 5.143505 6.002111 27 H 2.807827 4.192233 4.410442 4.257283 5.504704 28 O 1.247434 2.375338 3.668748 3.989900 4.478927 29 H 2.431271 3.448861 4.458573 4.271992 5.327190 30 C 2.623293 3.471586 4.134053 3.696285 5.028865 31 H 3.271687 3.683254 4.325863 3.776442 5.052999 32 O 1.823861 2.588691 2.923258 2.510352 3.914673 33 H 3.952754 3.503517 2.153208 2.451193 2.501021 34 C 3.839115 4.888205 5.355158 4.796509 6.314890 35 H 3.822211 5.116775 5.583390 5.154316 6.619958 36 H 4.348007 5.226460 5.392930 4.661039 6.325365 37 C 5.012317 6.002297 6.648148 6.090547 7.538384 38 H 4.941948 6.003352 6.872014 6.466656 7.752732 39 H 5.359026 6.098013 6.719568 6.082640 7.504422 40 C 6.296390 7.383388 7.905244 7.288854 8.838199 41 H 6.622764 7.617472 7.936507 7.206114 8.852303 42 H 6.293311 7.544757 8.069683 7.536812 9.067162 43 C 7.526967 8.560419 9.199533 8.591879 10.084058 44 H 7.479032 8.558927 9.360529 8.860131 10.242789 45 H 7.761852 8.627397 9.249774 8.584320 10.057268 46 C 8.811420 9.911510 10.458641 9.814531 11.376854 47 H 9.674322 10.740673 11.355715 10.719458 12.246091 48 H 9.092249 10.131254 10.528450 9.799348 11.433194 49 H 8.849106 10.071529 10.625417 10.042423 11.596795 6 7 8 9 10 6 C 0.000000 7 H 1.094384 0.000000 8 C 3.196019 2.940198 0.000000 9 H 3.727481 3.446782 1.092123 0.000000 10 H 2.864929 2.274433 1.087146 1.755728 0.000000 11 H 4.099567 3.837229 1.090545 1.767149 1.771953 12 C 3.900696 4.322793 2.484430 2.601486 3.457942 13 H 4.237691 4.551586 2.671161 2.321508 3.630500 14 H 4.726594 5.042442 2.730870 2.916603 3.782003 15 H 4.115557 4.768307 3.449584 3.615579 4.328586 16 C 2.572878 2.880283 3.340905 4.355891 3.201302 17 C 1.529639 2.173975 3.835510 4.647863 3.552766 18 H 2.153340 3.065239 4.526743 5.275571 4.433798 19 H 2.168464 2.487179 4.611705 5.438302 4.116351 20 C 3.182493 2.919851 3.240520 4.287552 2.746637 21 H 3.708723 3.417968 4.287121 5.304268 3.673087 22 H 2.848039 2.251544 2.744865 3.672096 1.961836 23 H 4.089547 3.820763 3.312679 4.375226 3.009047 24 C 3.902360 4.316867 4.718407 5.754709 4.661490 25 H 4.244643 4.546008 5.415800 6.461894 5.162019 26 H 4.723949 5.034394 4.873416 5.933733 4.918518 27 H 4.117330 4.763174 5.223106 6.184044 5.299022 28 O 4.142517 4.388933 2.880854 3.809005 3.406001 29 H 5.148540 5.731685 4.478064 5.210113 5.155441 30 C 4.852749 5.611538 4.773402 5.436759 5.423147 31 H 5.318133 6.098551 5.002892 5.470934 5.796640 32 O 3.499186 4.323132 4.013747 4.716191 4.499025 33 H 1.093897 1.747345 4.160241 4.528539 3.806588 34 C 5.828231 6.656929 6.195253 6.920979 6.737147 35 H 5.789557 6.548365 6.313286 7.160870 6.711565 36 H 5.827825 6.766763 6.653281 7.317285 7.155134 37 C 7.261639 8.052143 7.218224 7.884355 7.872922 38 H 7.495639 8.173173 7.045106 7.740385 7.719785 39 H 7.526072 8.349741 7.351819 7.886217 8.108641 40 C 8.363881 9.191820 8.622689 9.334272 9.202226 41 H 8.367366 9.275550 8.963503 9.638938 9.517722 42 H 8.344631 9.121418 8.716268 9.522241 9.191843 43 C 9.763737 10.565883 9.732778 10.394834 10.388918 44 H 9.937997 10.657567 9.603050 10.283442 10.271933 45 H 9.959998 10.792774 9.832437 10.396468 10.568486 46 C 10.907640 11.734439 11.109911 11.810243 11.707146 47 H 11.870632 12.682742 11.900532 12.569967 12.542512 48 H 10.958186 11.847704 11.419577 12.094808 12.001208 49 H 10.936699 11.722428 11.220216 11.996144 11.737858 11 12 13 14 15 11 H 0.000000 12 C 2.794284 0.000000 13 H 3.122970 1.092445 0.000000 14 H 2.596466 1.090833 1.767588 0.000000 15 H 3.795205 1.086886 1.770633 1.777742 0.000000 16 C 3.597467 3.970158 4.807223 4.289266 4.183957 17 C 4.454047 4.337925 4.989004 4.978216 4.396773 18 H 5.136560 4.446235 5.148913 5.137133 4.233275 19 H 5.196896 5.400044 6.020744 6.006550 5.491273 20 C 3.315373 4.716592 5.415404 4.882400 5.216026 21 H 4.377869 5.752025 6.459071 5.943566 6.175749 22 H 3.013747 4.654078 5.156230 4.919850 5.287844 23 H 3.022209 4.776946 5.519434 4.694673 5.358374 24 C 4.772090 4.963497 5.934474 5.122418 4.966512 25 H 5.510736 5.935458 6.856113 6.140586 5.966998 26 H 4.678790 5.112015 6.131569 5.035944 5.189087 27 H 5.358999 4.972698 5.969800 5.206752 4.737917 28 O 2.520240 2.865036 3.849591 2.571442 3.255509 29 H 4.249827 3.247222 4.320262 2.939361 3.000466 30 C 4.786810 3.232692 4.265151 3.253902 2.657455 31 H 5.044767 2.981846 3.881468 2.992616 2.198350 32 O 4.292107 2.848254 3.828691 3.255812 2.385253 33 H 5.125285 4.662191 4.874123 5.588357 4.735327 34 C 6.192003 4.754300 5.765426 4.771176 4.086368 35 H 6.269336 5.273688 6.330715 5.274386 4.757471 36 H 6.809848 5.101544 6.027308 5.318005 4.285084 37 C 7.055428 5.586255 6.558192 5.373192 4.912641 38 H 6.720551 5.586323 6.581951 5.174855 5.089719 39 H 7.227447 5.425688 6.292586 5.220428 4.653386 40 C 8.474775 7.064609 8.036956 6.895744 6.349080 41 H 8.942017 7.310397 8.235295 7.292376 6.486442 42 H 8.539526 7.432110 8.460017 7.260747 6.808010 43 C 9.482841 8.071318 9.000175 7.765497 7.373352 44 H 9.234431 8.067930 9.013687 7.626007 7.488770 45 H 9.612420 7.961196 8.808630 7.661716 7.202903 46 C 10.882513 9.505503 10.444887 9.246578 8.778440 47 H 11.618134 10.243206 11.155358 9.913105 9.530967 48 H 11.291390 9.730659 10.638530 9.584662 8.919542 49 H 10.968102 9.817968 10.809370 9.555208 9.152777 16 17 18 19 20 16 C 0.000000 17 C 1.535959 0.000000 18 H 2.150466 1.091905 0.000000 19 H 2.131239 1.094790 1.759311 0.000000 20 C 1.540748 2.550361 3.472779 2.688127 0.000000 21 H 2.143227 2.858952 3.746938 2.567711 1.092063 22 H 2.214314 2.758601 3.807419 2.898212 1.087095 23 H 2.180475 3.491703 4.305945 3.729982 1.090522 24 C 1.529842 2.522903 2.644353 2.790900 2.483751 25 H 2.138503 2.779911 2.987477 2.601707 2.662466 26 H 2.176036 3.479090 3.657098 3.788872 2.737272 27 H 2.171635 2.730283 2.394875 3.123834 3.446998 28 O 2.375329 3.666933 3.985604 4.478348 2.885043 29 H 3.516313 4.501926 4.315731 5.390017 4.545925 30 C 3.590980 4.221052 3.793538 5.151102 4.881788 31 H 4.458658 4.951833 4.497724 5.956059 5.712487 32 O 2.585719 2.913845 2.496214 3.902380 4.011955 33 H 3.502143 2.153668 2.453158 2.500323 4.147575 34 C 4.365896 4.909573 4.273788 5.660393 5.713251 35 H 3.993163 4.645668 4.080443 5.234128 5.257730 36 H 4.748772 4.956377 4.128625 5.679761 6.212402 37 C 5.706826 6.393958 5.800340 7.151647 6.931352 38 H 5.706383 6.625778 6.193072 7.376818 6.750361 39 H 6.258018 6.847450 6.225459 7.699340 7.516980 40 C 6.745093 7.347572 6.657329 7.971102 7.977941 41 H 7.000457 7.380573 6.566213 7.985228 8.344179 42 H 6.516540 7.180569 6.540977 7.680386 7.664956 43 C 8.100693 8.796008 8.141793 9.446963 9.256690 44 H 8.100429 8.965804 8.425855 9.619120 9.122367 45 H 8.496969 9.128901 8.447329 9.865754 9.702478 46 C 9.218523 9.843505 9.132345 10.393934 10.377791 47 H 10.159857 10.839267 10.150578 11.416035 11.280727 48 H 9.453589 9.916496 9.114943 10.453308 10.707190 49 H 9.094830 9.764006 9.093423 10.217603 10.179227 21 22 23 24 25 21 H 0.000000 22 H 1.755351 0.000000 23 H 1.767586 1.771788 0.000000 24 C 2.603846 3.458060 2.789815 0.000000 25 H 2.314020 3.626708 3.104712 1.092585 0.000000 26 H 2.933488 3.786097 2.598192 1.090952 1.767706 27 H 3.612197 4.326065 3.793393 1.085998 1.772362 28 O 3.814951 3.407002 2.528097 2.861576 3.842037 29 H 5.306735 5.188770 4.321384 3.380366 4.458842 30 C 5.593524 5.477334 4.892630 3.471111 4.519635 31 H 6.511151 6.177123 5.709187 4.531607 5.584330 32 O 4.715050 4.492844 4.294739 2.852643 3.838141 33 H 4.509739 3.790523 5.115561 4.666539 4.886744 34 C 6.206872 6.469969 5.748922 3.716186 4.597707 35 H 5.595061 6.132109 5.288737 3.015757 3.776223 36 H 6.654398 6.905917 6.414962 4.169892 4.946899 37 C 7.452753 7.712018 6.787478 4.993301 5.863479 38 H 7.299339 7.556440 6.437753 4.987111 5.880173 39 H 8.138707 8.196397 7.389718 5.757706 6.691065 40 C 8.344953 8.839696 7.869590 5.784536 6.475016 41 H 8.683032 9.166247 8.370122 6.084541 6.724665 42 H 7.906391 8.602819 7.546363 5.366215 5.923990 43 C 9.658547 10.119224 9.033135 7.154774 7.859390 44 H 9.541850 10.001116 8.773802 7.151582 7.873762 45 H 10.196370 10.492502 9.494260 7.706623 8.493249 46 C 10.666270 11.290039 10.191980 8.133454 8.702094 47 H 11.598555 12.188133 11.032229 9.097876 9.690037 48 H 10.978299 11.593148 10.626365 8.395650 8.935471 49 H 10.367261 11.145778 9.981875 7.883949 8.342858 26 27 28 29 30 26 H 0.000000 27 H 1.776741 0.000000 28 O 2.557570 3.258766 0.000000 29 H 3.076864 3.145372 1.993177 0.000000 30 C 3.483875 2.937688 2.697449 1.108650 0.000000 31 H 4.549051 3.998920 3.332589 1.766472 1.104304 32 O 3.249913 2.396539 2.532093 2.033109 1.387805 33 H 5.588619 4.738713 5.174721 5.993346 5.547226 34 C 3.709544 2.889838 3.877480 2.167983 1.537077 35 H 2.958177 2.193867 3.826144 2.484430 2.165078 36 H 4.408179 3.186980 4.646471 3.069825 2.159109 37 C 4.734465 4.266801 4.750700 2.811718 2.548966 38 H 4.501473 4.463568 4.413994 2.582593 2.772736 39 H 5.561057 5.025788 5.140780 3.149456 2.768865 40 C 5.546383 4.967346 6.077963 4.233904 3.927755 41 H 6.034418 5.143698 6.598844 4.762669 4.214017 42 H 5.078881 4.601539 6.052110 4.409908 4.218901 43 C 6.784783 6.412673 7.149347 5.267763 5.115213 44 H 6.625638 6.546196 6.928912 5.146974 5.227928 45 H 7.385185 6.939179 7.415085 5.456466 5.227991 46 C 7.798987 7.351254 8.483010 6.654361 6.450490 47 H 8.698705 8.353750 9.266175 7.426134 7.291521 48 H 8.196921 7.518962 8.905480 7.043625 6.672219 49 H 7.513284 7.153659 8.500923 6.803998 6.671149 31 32 33 34 35 31 H 0.000000 32 O 2.054751 0.000000 33 H 5.947804 4.166330 0.000000 34 C 2.169411 2.443510 6.401161 0.000000 35 H 3.072052 2.731748 6.393473 1.094385 0.000000 36 H 2.549151 2.669745 6.224718 1.096518 1.759350 37 C 2.730434 3.788413 7.870815 1.533374 2.161776 38 H 3.023062 4.083735 8.223415 2.160998 2.512232 39 H 2.492199 4.043411 8.094051 2.162097 3.065800 40 C 4.177706 5.003822 8.888014 2.563078 2.795619 41 H 4.393050 5.121658 8.765418 2.786856 3.112193 42 H 4.715712 5.157186 8.889971 2.789369 2.573710 43 C 5.177504 6.326284 10.323446 3.937834 4.228123 44 H 5.333840 6.505712 10.593724 4.220598 4.417979 45 H 5.055940 6.480956 10.492065 4.221525 4.753157 46 C 6.583289 7.562767 11.403337 5.122669 5.245547 47 H 7.339682 8.472263 12.392278 6.050967 6.223038 48 H 6.762684 7.687335 11.356380 5.283934 5.467280 49 H 6.973589 7.707182 11.449659 5.282002 5.174962 36 37 38 39 40 36 H 0.000000 37 C 2.162211 0.000000 38 H 3.066144 1.097803 0.000000 39 H 2.512403 1.097647 1.755449 0.000000 40 C 2.796374 1.533090 2.158690 2.158174 0.000000 41 H 2.570874 2.159989 3.063597 2.511757 1.097880 42 H 3.118387 2.159838 2.509167 3.063041 1.097801 43 C 4.226617 2.566313 2.792181 2.788336 1.533098 44 H 4.751474 2.788411 2.564604 3.101672 2.158009 45 H 4.413493 2.792196 3.113196 2.564624 2.158204 46 C 5.246555 3.934906 4.218746 4.218461 2.559608 47 H 6.223191 4.743709 4.898259 4.896969 3.510657 48 H 5.177503 4.258934 4.780626 4.445537 2.827841 49 H 5.469275 4.255581 4.439685 4.777320 2.826614 41 42 43 44 45 41 H 0.000000 42 H 1.755406 0.000000 43 C 2.158579 2.158424 0.000000 44 H 3.061805 2.510415 1.096924 0.000000 45 H 2.507827 3.061786 1.096875 1.753965 0.000000 46 C 2.784087 2.780315 1.531696 2.160185 2.160270 47 H 3.788377 3.785077 2.183361 2.501983 2.502745 48 H 2.606642 3.141559 2.180260 3.077896 2.524500 49 H 3.145668 2.601263 2.180094 2.524875 3.077837 46 47 48 49 46 C 0.000000 47 H 1.093819 0.000000 48 H 1.094846 1.767181 0.000000 49 H 1.094821 1.767250 1.766976 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8262243 0.1658554 0.1565412 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9779031091 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603397675 A.U. after 10 cycles Convg = 0.4416D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000053443 0.000265478 0.000083418 2 6 -0.000009786 0.000058728 0.000142665 3 6 0.000029764 -0.000103702 0.000006598 4 1 -0.000096738 0.000149481 -0.000064130 5 1 0.000008291 -0.000002608 0.000005400 6 6 0.000069138 0.000024723 0.000003228 7 1 0.000000291 0.000008599 0.000023849 8 6 0.000039708 -0.000041372 -0.000072770 9 1 -0.000008931 0.000006896 0.000002885 10 1 -0.000005207 -0.000014913 0.000007256 11 1 -0.000005646 -0.000002195 -0.000002428 12 6 -0.000185840 0.000337678 -0.000130427 13 1 -0.000014490 -0.000001117 0.000002179 14 1 -0.000010096 0.000008530 0.000014135 15 1 0.000169338 -0.000524156 0.000196486 16 6 0.000090961 -0.000045896 -0.000033401 17 6 0.000077764 0.000169247 0.000048763 18 1 -0.000178059 -0.000178241 -0.000187258 19 1 0.000003994 0.000002249 0.000003383 20 6 0.000006722 -0.000002967 -0.000058782 21 1 -0.000004278 -0.000003522 0.000007893 22 1 -0.000015440 0.000009325 0.000005005 23 1 -0.000006218 0.000004280 -0.000007274 24 6 0.000033918 -0.000120933 -0.000048985 25 1 -0.000004350 -0.000011201 0.000016359 26 1 -0.000009530 0.000007049 0.000019257 27 1 -0.000046157 0.000163555 -0.000121909 28 8 -0.000077159 0.000033183 -0.000063029 29 1 -0.000023945 -0.000129532 -0.000127832 30 6 -0.000331718 0.000434818 0.000185669 31 1 0.000109050 -0.000067527 -0.000138595 32 8 0.000278443 -0.000342856 0.000288404 33 1 0.000005810 -0.000011248 -0.000000529 34 6 0.000098672 -0.000089864 0.000017810 35 1 -0.000013690 0.000002415 -0.000011229 36 1 0.000001888 -0.000001197 -0.000013512 37 6 -0.000061957 0.000004039 0.000017439 38 1 0.000000513 -0.000008887 -0.000002292 39 1 0.000014414 0.000005472 0.000001405 40 6 0.000014636 -0.000000810 -0.000010427 41 1 -0.000004622 -0.000006605 0.000002651 42 1 0.000007385 0.000006436 0.000002738 43 6 -0.000000802 0.000007306 -0.000008938 44 1 0.000001555 0.000002522 -0.000000181 45 1 -0.000003248 -0.000004450 -0.000002863 46 6 0.000006481 -0.000001222 0.000005660 47 1 -0.000001292 0.000002081 -0.000002265 48 1 -0.000002537 -0.000001154 -0.000002089 49 1 -0.000000445 0.000004084 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524156 RMS 0.000104505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148234 RMS 0.000029976 Search for a local minimum. Step number 19 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.81D-05 DEPred=-6.25D-06 R= 2.90D+00 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 3.8262D+00 4.3875D-01 Trust test= 2.90D+00 RLast= 1.46D-01 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00052 0.00149 0.00221 0.00234 0.00248 Eigenvalues --- 0.00286 0.00329 0.00347 0.00437 0.00699 Eigenvalues --- 0.00719 0.00970 0.01112 0.01175 0.01498 Eigenvalues --- 0.01844 0.01994 0.02174 0.02517 0.02562 Eigenvalues --- 0.02649 0.02914 0.03046 0.03147 0.03278 Eigenvalues --- 0.03392 0.03434 0.03440 0.03447 0.03517 Eigenvalues --- 0.03870 0.04160 0.04303 0.04413 0.04517 Eigenvalues --- 0.04724 0.04791 0.04793 0.04821 0.04906 Eigenvalues --- 0.04973 0.05078 0.05148 0.05228 0.05259 Eigenvalues --- 0.05449 0.05491 0.05492 0.05775 0.05779 Eigenvalues --- 0.05884 0.05959 0.06016 0.06090 0.06319 Eigenvalues --- 0.06453 0.07147 0.07314 0.07416 0.07694 Eigenvalues --- 0.08043 0.08439 0.08473 0.08512 0.08535 Eigenvalues --- 0.08865 0.09044 0.09573 0.09879 0.10373 Eigenvalues --- 0.11080 0.11192 0.11318 0.11428 0.12233 Eigenvalues --- 0.12286 0.12343 0.12375 0.14356 0.14712 Eigenvalues --- 0.15991 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16009 0.16052 0.16108 0.16167 0.16762 Eigenvalues --- 0.20220 0.21629 0.21907 0.21935 0.22077 Eigenvalues --- 0.22260 0.23092 0.23841 0.24153 0.25355 Eigenvalues --- 0.26259 0.26804 0.27294 0.27811 0.27904 Eigenvalues --- 0.28109 0.28438 0.28829 0.29160 0.29276 Eigenvalues --- 0.29325 0.29960 0.30569 0.31883 0.32584 Eigenvalues --- 0.33367 0.33924 0.33984 0.34030 0.34033 Eigenvalues --- 0.34067 0.34123 0.34145 0.34260 0.34260 Eigenvalues --- 0.34299 0.34351 0.34372 0.34384 0.34541 Eigenvalues --- 0.34621 0.34629 0.34739 0.34786 0.34922 Eigenvalues --- 0.34934 0.34968 0.35369 0.35450 0.36400 Eigenvalues --- 0.773201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.55183697D-06. DIIS coeffs: 1.81738 -0.69282 -0.81084 1.13172 -0.44543 Iteration 1 RMS(Cart)= 0.00617163 RMS(Int)= 0.00008106 Iteration 2 RMS(Cart)= 0.00004316 RMS(Int)= 0.00007311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97763 -0.00002 -0.00023 0.00033 0.00016 2.97779 R2 2.97557 -0.00005 0.00002 0.00014 0.00029 2.97587 R3 2.35731 0.00005 0.00031 0.00009 0.00047 2.35778 R4 4.59444 0.00003 -0.00438 0.00028 -0.00405 4.59038 R5 4.95730 0.00007 -0.00313 0.00034 -0.00276 4.95455 R6 3.44660 0.00000 -0.00197 0.00018 -0.00173 3.44487 R7 2.90310 0.00001 -0.00073 0.00051 -0.00035 2.90276 R8 2.91076 0.00007 0.00064 -0.00008 0.00056 2.91132 R9 2.89247 0.00000 0.00012 -0.00001 -0.00011 2.89236 R10 2.06307 -0.00004 -0.00026 0.00016 -0.00011 2.06296 R11 2.06892 0.00001 -0.00002 0.00002 0.00000 2.06892 R12 2.89017 0.00004 0.00011 0.00010 0.00010 2.89027 R13 4.74388 -0.00009 0.00326 -0.00153 0.00184 4.74572 R14 2.06809 -0.00002 -0.00013 0.00003 -0.00011 2.06798 R15 2.89060 0.00002 0.00014 0.00000 0.00004 2.89063 R16 2.06716 0.00000 0.00001 -0.00002 -0.00001 2.06716 R17 2.06381 -0.00001 -0.00014 0.00003 -0.00010 2.06371 R18 2.05441 -0.00002 -0.00005 -0.00003 -0.00008 2.05433 R19 2.06083 0.00001 0.00003 -0.00001 0.00002 2.06085 R20 2.06442 -0.00001 -0.00005 0.00002 -0.00003 2.06439 R21 2.06138 0.00000 -0.00016 0.00009 -0.00007 2.06131 R22 2.05392 0.00004 -0.00004 0.00017 0.00009 2.05401 R23 5.02186 0.00010 0.01072 0.00460 0.01555 5.03741 R24 4.50748 0.00007 0.00511 0.00360 0.00872 4.51620 R25 2.90254 0.00003 -0.00085 0.00046 -0.00051 2.90203 R26 2.91159 0.00005 0.00025 -0.00004 0.00021 2.91180 R27 2.89098 -0.00006 -0.00062 0.00039 -0.00046 2.89053 R28 2.06340 -0.00003 -0.00005 -0.00004 -0.00008 2.06332 R29 2.06885 0.00000 -0.00002 0.00000 -0.00002 2.06883 R30 4.71716 -0.00007 -0.00003 -0.00065 -0.00057 4.71659 R31 2.06370 -0.00001 -0.00003 0.00001 -0.00002 2.06368 R32 2.05431 -0.00002 -0.00007 -0.00004 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D116 -1.29721 0.00000 -0.00840 -0.00169 -0.01028 -1.30748 D117 0.11731 0.00000 -0.03330 -0.00463 -0.03741 0.07990 D118 0.50170 -0.00002 -0.00758 -0.00167 -0.00935 0.49235 D119 0.86896 0.00003 0.00179 0.00030 0.00212 0.87107 D120 -1.26485 0.00007 0.00338 0.00078 0.00417 -1.26069 D121 3.00463 0.00004 0.00249 0.00095 0.00344 3.00807 D122 -1.22353 0.00000 0.00193 0.00003 0.00201 -1.22152 D123 2.92585 0.00003 0.00353 0.00051 0.00405 2.92990 D124 0.91215 0.00001 0.00263 0.00068 0.00332 0.91548 D125 2.95508 0.00000 0.00199 -0.00032 0.00176 2.95684 D126 0.82127 0.00004 0.00358 0.00016 0.00381 0.82508 D127 -1.19243 0.00001 0.00269 0.00033 0.00308 -1.18934 D128 2.92381 -0.00002 0.00160 -0.00013 0.00151 2.92532 D129 -1.28534 -0.00002 0.00189 -0.00028 0.00165 -1.28369 D130 0.86193 -0.00001 0.00181 -0.00019 0.00166 0.86359 D131 -1.25028 0.00000 0.00131 0.00012 0.00147 -1.24881 D132 0.82375 0.00000 0.00159 -0.00003 0.00161 0.82536 D133 2.97101 0.00000 0.00151 0.00006 0.00162 2.97263 D134 0.88227 0.00001 0.00129 0.00060 0.00179 0.88406 D135 2.95631 0.00001 0.00157 0.00045 0.00193 2.95824 D136 -1.17961 0.00002 0.00149 0.00054 0.00194 -1.17767 D137 -3.04118 -0.00001 0.00396 0.00121 0.00514 -3.03604 D138 -0.97301 0.00000 0.00413 0.00115 0.00525 -0.96775 D139 1.15773 0.00002 0.00378 0.00165 0.00542 1.16315 D140 1.14225 0.00001 0.00418 0.00147 0.00562 1.14787 D141 -3.07276 0.00002 0.00435 0.00140 0.00574 -3.06702 D142 -0.94202 0.00004 0.00400 0.00190 0.00590 -0.93612 D143 -1.00337 -0.00001 0.00398 0.00090 0.00487 -0.99850 D144 1.06481 0.00000 0.00415 0.00083 0.00499 1.06979 D145 -3.08764 0.00002 0.00380 0.00133 0.00515 -3.08249 D146 -1.54458 0.00001 -0.00129 0.00035 -0.00096 -1.54555 D147 0.63943 0.00000 -0.00233 0.00001 -0.00231 0.63712 D148 2.65185 0.00001 -0.00145 -0.00016 -0.00160 2.65024 D149 -0.06574 -0.00004 0.00242 -0.00039 0.00201 -0.06373 D150 1.40764 -0.00001 0.00240 0.00022 0.00257 1.41022 D151 1.25694 0.00000 0.00467 0.00027 0.00499 1.26194 D152 -1.56940 0.00001 0.00177 -0.00021 0.00153 -1.56787 D153 -0.31966 -0.00004 0.00273 -0.00028 0.00242 -0.31724 D154 -2.08072 0.00003 0.00614 0.00025 0.00634 -2.07438 D155 -0.56893 -0.00003 -0.00467 -0.00145 -0.00625 -0.57518 D156 -2.64507 -0.00001 -0.00470 -0.00148 -0.00624 -2.65131 D157 1.57945 0.00001 -0.00484 -0.00093 -0.00585 1.57360 D158 -0.01042 0.00001 0.00505 0.00095 0.00618 -0.00424 D159 1.29540 -0.00003 0.00507 0.00140 0.00670 1.30211 D160 -0.11263 -0.00002 0.03041 0.00408 0.03406 -0.07857 D161 1.46452 -0.00001 0.00370 0.00088 0.00474 1.46925 D162 -0.49713 -0.00001 0.00459 0.00108 0.00583 -0.49130 D163 -1.89461 -0.00001 0.00622 0.00098 0.00737 -1.88724 D164 2.51776 0.00001 0.00241 0.00064 0.00307 2.52083 D165 1.56404 -0.00004 0.00271 0.00067 0.00354 1.56759 D166 -2.63383 -0.00001 -0.00124 0.00039 -0.00090 -2.63473 D167 -1.67897 -0.00004 -0.00245 0.00005 -0.00266 -1.68163 D168 -1.87824 0.00003 0.00120 -0.00104 0.00015 -1.87809 D169 1.76575 -0.00001 -0.00387 -0.00088 -0.00476 1.76098 D170 1.33014 0.00001 0.00004 -0.00040 -0.00033 1.32982 D171 0.14247 -0.00006 0.00086 -0.00129 -0.00042 0.14204 D172 -2.49673 -0.00010 -0.00421 -0.00114 -0.00533 -2.50207 D173 -2.93233 -0.00008 -0.00030 -0.00065 -0.00090 -2.93323 D174 2.29063 -0.00002 -0.00017 -0.00126 -0.00145 2.28918 D175 -0.34857 -0.00006 -0.00523 -0.00110 -0.00635 -0.35493 D176 -0.78418 -0.00004 -0.00133 -0.00062 -0.00192 -0.78610 D177 0.31482 0.00000 -0.00438 -0.00095 -0.00532 0.30950 D178 -1.71998 0.00000 -0.00436 -0.00078 -0.00513 -1.72512 D179 2.44358 0.00000 -0.00488 -0.00056 -0.00542 2.43816 D180 2.42109 0.00003 -0.00835 -0.00219 -0.01061 2.41048 D181 0.38629 0.00003 -0.00833 -0.00202 -0.01042 0.37587 D182 -1.73333 0.00002 -0.00884 -0.00180 -0.01071 -1.74404 D183 -0.32133 0.00000 -0.00578 -0.00103 -0.00683 -0.32816 D184 -2.35614 0.00000 -0.00576 -0.00086 -0.00664 -2.36278 D185 1.80743 0.00000 -0.00628 -0.00064 -0.00693 1.80050 D186 -1.02778 -0.00001 -0.00479 -0.00126 -0.00604 -1.03382 D187 -3.06259 0.00000 -0.00477 -0.00109 -0.00585 -3.06843 D188 1.10098 -0.00001 -0.00528 -0.00087 -0.00614 1.09485 D189 -3.04109 -0.00001 -0.00585 -0.00124 -0.00708 -3.04817 D190 1.20729 -0.00001 -0.00583 -0.00108 -0.00689 1.20040 D191 -0.91233 -0.00002 -0.00634 -0.00085 -0.00718 -0.91951 D192 1.08220 0.00000 -0.00455 -0.00127 -0.00578 1.07642 D193 -0.95260 0.00000 -0.00453 -0.00110 -0.00559 -0.95820 D194 -3.07222 0.00000 -0.00505 -0.00088 -0.00588 -3.07810 D195 -1.01714 0.00000 -0.00310 -0.00001 -0.00311 -1.02025 D196 1.00543 0.00000 -0.00311 0.00000 -0.00311 1.00232 D197 3.13599 0.00000 -0.00286 -0.00020 -0.00306 3.13293 D198 1.11166 0.00000 -0.00313 0.00002 -0.00311 1.10855 D199 3.13423 0.00000 -0.00314 0.00003 -0.00310 3.13112 D200 -1.01840 0.00000 -0.00289 -0.00017 -0.00305 -1.02145 D201 -3.13181 0.00000 -0.00337 0.00015 -0.00323 -3.13503 D202 -1.10924 0.00000 -0.00339 0.00016 -0.00322 -1.11246 D203 1.02133 0.00000 -0.00314 -0.00004 -0.00317 1.01815 D204 -1.00696 -0.00001 -0.00515 0.00020 -0.00495 -1.01192 D205 1.01296 -0.00001 -0.00525 0.00020 -0.00504 1.00792 D206 -3.13872 -0.00001 -0.00528 0.00023 -0.00505 3.13941 D207 -3.13857 0.00000 -0.00458 -0.00008 -0.00467 3.13994 D208 -1.11865 0.00000 -0.00468 -0.00007 -0.00476 -1.12341 D209 1.01285 0.00000 -0.00471 -0.00005 -0.00476 1.00809 D210 1.12638 -0.00001 -0.00472 -0.00010 -0.00483 1.12155 D211 -3.13688 -0.00001 -0.00482 -0.00009 -0.00491 3.14139 D212 -1.00538 -0.00001 -0.00485 -0.00007 -0.00492 -1.01030 D213 -1.00519 0.00000 -0.00118 -0.00017 -0.00135 -1.00653 D214 1.01317 0.00000 -0.00127 -0.00014 -0.00141 1.01176 D215 -3.13738 0.00000 -0.00112 -0.00020 -0.00133 -3.13871 D216 -3.13802 0.00000 -0.00129 -0.00009 -0.00138 -3.13940 D217 -1.11966 0.00000 -0.00138 -0.00006 -0.00144 -1.12110 D218 1.01297 0.00000 -0.00123 -0.00013 -0.00136 1.01161 D219 1.12738 0.00000 -0.00118 -0.00014 -0.00132 1.12606 D220 -3.13745 0.00000 -0.00128 -0.00011 -0.00138 -3.13883 D221 -1.00481 0.00000 -0.00113 -0.00017 -0.00130 -1.00612 D222 3.14043 0.00000 -0.00141 0.00057 -0.00084 3.13959 D223 -1.04645 0.00000 -0.00151 0.00065 -0.00086 -1.04731 D224 1.04409 0.00000 -0.00142 0.00058 -0.00084 1.04326 D225 1.01082 0.00000 -0.00122 0.00046 -0.00076 1.01006 D226 3.10713 0.00000 -0.00132 0.00053 -0.00078 3.10634 D227 -1.08551 0.00000 -0.00123 0.00047 -0.00076 -1.08627 D228 -1.01262 0.00000 -0.00115 0.00048 -0.00067 -1.01329 D229 1.08368 0.00000 -0.00124 0.00056 -0.00069 1.08299 D230 -3.10896 0.00000 -0.00115 0.00049 -0.00066 -3.10962 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.037926 0.001800 NO RMS Displacement 0.006174 0.001200 NO Predicted change in Energy=-4.589953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455442 -0.024960 -0.332103 2 6 0 2.591247 -1.117203 -0.326792 3 6 0 3.772624 -0.634106 0.527889 4 1 0 3.483122 -0.686163 1.579186 5 1 0 4.589071 -1.348558 0.380871 6 6 0 4.243404 0.785053 0.205995 7 1 0 4.661087 0.837235 -0.804137 8 6 0 3.003970 -1.384218 -1.786868 9 1 0 3.612172 -2.291136 -1.801200 10 1 0 3.599902 -0.587348 -2.224661 11 1 0 2.126793 -1.554043 -2.412191 12 6 0 2.008891 -2.412619 0.243659 13 1 0 2.769393 -3.192176 0.158044 14 1 0 1.131009 -2.732011 -0.319502 15 1 0 1.744342 -2.299008 1.291766 16 6 0 1.871159 1.484345 -0.502537 17 6 0 3.096972 1.783937 0.372657 18 1 0 2.782768 1.800309 1.418204 19 1 0 3.432628 2.794910 0.120064 20 6 0 2.152820 1.735243 -1.996513 21 1 0 2.221381 2.814850 -2.145944 22 1 0 3.086222 1.300387 -2.344815 23 1 0 1.335786 1.358024 -2.612501 24 6 0 0.685490 2.359443 -0.092574 25 1 0 0.938077 3.399046 -0.314089 26 1 0 -0.209998 2.100033 -0.659078 27 1 0 0.479605 2.266863 0.969641 28 8 0 0.439771 -0.350173 -0.979689 29 1 0 -0.685131 -0.644326 0.634843 30 6 0 -0.211710 -0.519866 1.629957 31 1 0 -0.168268 -1.530256 2.073395 32 8 0 1.067363 -0.012430 1.449013 33 1 0 5.058582 1.055852 0.883310 34 6 0 -1.102120 0.380189 2.500984 35 1 0 -1.225422 1.353450 2.015931 36 1 0 -0.597160 0.563331 3.456901 37 6 0 -2.479427 -0.241837 2.760987 38 1 0 -2.979464 -0.430104 1.801975 39 1 0 -2.352917 -1.222451 3.237688 40 6 0 -3.385208 0.630027 3.638263 41 1 0 -2.887089 0.817751 4.598461 42 1 0 -3.512883 1.611510 3.163298 43 6 0 -4.764999 0.014971 3.899456 44 1 0 -5.261805 -0.174689 2.940049 45 1 0 -4.638389 -0.964541 4.376622 46 6 0 -5.664062 0.894857 4.773281 47 1 0 -6.639917 0.429254 4.938706 48 1 0 -5.209806 1.072536 5.753468 49 1 0 -5.835475 1.870083 4.306175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575778 0.000000 3 C 2.545580 1.536072 0.000000 4 H 2.863861 2.148020 1.091672 0.000000 5 H 3.475612 2.132045 1.094825 1.760071 0.000000 6 C 2.952695 2.575280 1.529464 2.151315 2.168493 7 H 3.352962 2.886508 2.174512 3.064078 2.487392 8 C 2.522273 1.540603 2.551783 3.470905 2.685685 9 H 3.456195 2.143428 2.862892 3.744276 2.569867 10 H 2.914921 2.213603 2.758360 3.806921 2.889064 11 H 2.667503 2.180696 3.492723 4.303944 3.729106 12 C 2.517682 1.530572 2.520843 2.633939 2.794348 13 H 3.463808 2.138297 2.772540 2.968022 2.599963 14 H 2.726452 2.177143 3.478133 3.650061 3.789809 15 H 2.809219 2.175694 2.733010 2.388983 3.134577 16 C 1.574760 2.705082 3.027405 3.412199 4.024028 17 C 2.542325 3.026814 2.515459 2.776007 3.469719 18 H 2.856042 3.404933 2.774680 2.588233 3.775467 19 H 3.473527 4.026442 3.469880 3.774845 4.309723 20 C 2.520895 3.334163 3.822328 4.518687 4.593159 21 H 3.455604 4.348236 4.631526 5.265517 5.415230 22 H 2.909811 3.187815 3.530700 4.416072 4.087154 23 H 2.669678 3.595469 4.446213 5.134198 5.183602 24 C 2.517057 3.971629 4.344733 4.460632 5.404754 25 H 3.462919 4.809328 5.000990 5.172105 6.029301 26 H 2.719596 4.278785 4.974504 5.139246 6.000445 27 H 2.810560 4.194242 4.410752 4.255939 5.505055 28 O 1.247685 2.375596 3.668967 3.990327 4.479351 29 H 2.429126 3.447173 4.459050 4.274093 5.327068 30 C 2.621833 3.470194 4.135520 3.698921 5.029359 31 H 3.269369 3.680548 4.326928 3.780130 5.052715 32 O 1.822947 2.587707 2.924617 2.511324 3.915175 33 H 3.953227 3.503464 2.153130 2.449680 2.500814 34 C 3.838184 4.886662 5.355841 4.797006 6.314516 35 H 3.821035 5.114629 5.580780 5.149869 6.616842 36 H 4.349231 5.225558 5.395181 4.662161 6.325684 37 C 5.009734 6.001031 6.650469 6.094757 7.540123 38 H 4.938301 6.003047 6.874271 6.471492 7.755373 39 H 5.355464 6.096011 6.723943 6.090778 7.507896 40 C 6.294816 7.381902 7.906138 7.290137 8.838242 41 H 6.624062 7.616714 7.939095 7.208146 8.852905 42 H 6.291273 7.542347 8.066399 7.532117 9.063419 43 C 7.523402 8.559051 9.202162 8.596903 10.086540 44 H 7.473340 8.557511 9.362184 8.864948 10.245347 45 H 7.758201 8.626300 9.255651 8.594305 10.062779 46 C 8.808992 9.910058 10.460025 9.816967 11.377738 47 H 9.670707 10.739245 11.358127 10.724105 12.248455 48 H 9.091986 10.130200 10.531066 9.802278 11.434356 49 H 8.846597 10.069653 10.623652 10.040274 11.594776 6 7 8 9 10 6 C 0.000000 7 H 1.094326 0.000000 8 C 3.195846 2.940518 0.000000 9 H 3.726959 3.446891 1.092069 0.000000 10 H 2.864553 2.274518 1.087106 1.755666 0.000000 11 H 4.099550 3.837537 1.090555 1.767192 1.771925 12 C 3.901227 4.323605 2.484115 2.601291 3.457677 13 H 4.241858 4.554168 2.665787 2.315338 3.626591 14 H 4.725769 5.043395 2.734537 2.923349 3.784791 15 H 4.115294 4.768253 3.449854 3.613211 4.328759 16 C 2.572659 2.879829 3.340871 4.355675 3.200965 17 C 1.529658 2.174292 3.835283 4.647290 3.552744 18 H 2.152592 3.065028 4.523563 5.271849 4.431600 19 H 2.168933 2.489127 4.613594 5.439794 4.118906 20 C 3.181894 2.918833 3.240285 4.287142 2.746002 21 H 3.706787 3.415197 4.286437 5.303229 3.671711 22 H 2.848030 2.251310 2.743205 3.670310 1.960063 23 H 4.089800 3.820867 3.314272 4.376815 3.010169 24 C 3.902128 4.316111 4.718154 5.754368 4.660812 25 H 4.246014 4.545749 5.414481 6.460685 5.160129 26 H 4.723380 5.034200 4.872526 5.932604 4.918171 27 H 4.116442 4.761818 5.225050 6.185942 5.299654 28 O 4.142730 4.388652 2.880261 3.808719 3.404796 29 H 5.149514 5.731294 4.474549 5.207024 5.151846 30 C 4.855773 5.613439 4.770996 5.434364 5.421349 31 H 5.320779 6.099826 4.998605 5.466549 5.793226 32 O 3.502614 4.325906 4.012876 4.715128 4.498907 33 H 1.093894 1.747362 4.159954 4.527806 3.806223 34 C 5.831425 6.659375 6.193447 6.918766 6.736235 35 H 5.788523 6.547538 6.312199 7.159316 6.710668 36 H 5.835119 6.773524 6.652683 7.315332 7.156782 37 C 7.264912 8.053660 7.214961 7.881672 7.869835 38 H 7.496238 8.171658 7.042131 7.739249 7.715347 39 H 7.532110 8.353137 7.346330 7.881292 8.104114 40 C 8.366613 9.193515 8.620372 9.331895 9.200415 41 H 8.374888 9.282425 8.962459 9.636453 9.518947 42 H 8.341982 9.118872 8.714809 9.520677 9.190038 43 C 9.766577 10.566504 9.728767 10.391949 10.384565 44 H 9.937060 10.653953 9.598424 10.281355 10.265202 45 H 9.967019 10.796616 9.827024 10.392165 10.563553 46 C 10.910089 11.735400 11.106958 11.807746 11.704237 47 H 11.873155 12.683035 11.896494 12.567107 12.537990 48 H 10.964501 11.852936 11.417461 12.091923 12.000697 49 H 10.934925 11.720063 11.218353 11.994741 11.735294 11 12 13 14 15 11 H 0.000000 12 C 2.793669 0.000000 13 H 3.114887 1.092429 0.000000 14 H 2.599719 1.090797 1.767513 0.000000 15 H 3.797439 1.086933 1.770255 1.777598 0.000000 16 C 3.597767 3.970151 4.807602 4.284738 4.189197 17 C 4.454070 4.337238 4.991499 4.973719 4.398274 18 H 5.133605 4.441531 5.149086 5.127363 4.230688 19 H 5.199127 5.400061 6.023830 6.003127 5.492832 20 C 3.315550 4.716338 5.413108 4.879839 5.220616 21 H 4.378020 5.751676 6.457014 5.940746 6.180369 22 H 3.012112 4.652661 5.152457 4.917824 5.289709 23 H 3.024228 4.777915 5.516835 4.693418 5.365083 24 C 4.772143 4.963569 5.935144 5.115945 4.973805 25 H 5.508917 5.935754 6.857174 6.134094 5.974668 26 H 4.678277 5.109054 6.127964 5.026158 5.193920 27 H 5.361840 4.976275 5.975192 5.203360 4.748737 28 O 2.519406 2.865728 3.846889 2.566478 3.264869 29 H 4.244869 3.246173 4.318867 2.927041 3.011953 30 C 4.782999 3.230389 4.265530 3.239888 2.665682 31 H 5.038686 2.977671 3.880773 2.976289 2.204541 32 O 4.290438 2.846095 3.830703 3.244660 2.389868 33 H 5.125160 4.662623 4.879768 5.587530 4.733510 34 C 6.189218 4.751178 5.765395 4.756869 4.091779 35 H 6.268901 5.271148 6.330324 5.262889 4.762810 36 H 6.808041 5.096342 6.026604 5.301609 4.285256 37 C 7.049887 5.585180 6.559719 5.359629 4.922477 38 H 6.715377 5.589490 6.586418 5.166762 5.105630 39 H 7.217956 5.422738 6.293018 5.202895 4.661879 40 C 8.471145 7.062389 8.037429 6.882108 6.355908 41 H 8.939444 7.305492 8.233626 7.275458 6.488341 42 H 8.538896 7.430202 8.460138 7.249952 6.814191 43 C 9.476049 8.071161 9.002834 7.752963 7.384177 44 H 9.227159 8.071052 9.019142 7.617916 7.504376 45 H 9.602249 7.960192 8.811015 7.646142 7.213625 46 C 10.877754 9.504267 10.446406 9.233829 8.786704 47 H 11.611389 10.243124 11.158162 9.900992 9.541455 48 H 11.287275 9.726967 10.637864 9.568776 8.923803 49 H 10.966257 9.817314 10.810976 9.545054 9.160874 16 17 18 19 20 16 C 0.000000 17 C 1.535688 0.000000 18 H 2.149445 1.091861 0.000000 19 H 2.131526 1.094777 1.759749 0.000000 20 C 1.540859 2.550836 3.472947 2.690856 0.000000 21 H 2.143288 2.858810 3.748013 2.569496 1.092053 22 H 2.214545 2.760180 3.808191 2.903313 1.087039 23 H 2.180488 3.492041 4.305341 3.732064 1.090541 24 C 1.529600 2.522477 2.644552 2.789555 2.483479 25 H 2.138278 2.782270 2.993273 2.603125 2.659773 26 H 2.175958 3.478569 3.655350 3.789280 2.739473 27 H 2.171650 2.727675 2.392371 3.117845 3.446786 28 O 2.375290 3.666604 3.982976 4.478639 2.883996 29 H 3.515607 4.502167 4.314652 5.389739 4.543166 30 C 3.592038 4.223232 3.794068 5.152545 4.881374 31 H 4.458980 4.953602 4.497839 5.957266 5.710962 32 O 2.587464 2.916296 2.495914 3.904067 4.013007 33 H 3.501978 2.153785 2.453499 2.500119 4.147097 34 C 4.368145 4.912500 4.275688 5.662473 5.714743 35 H 3.993573 4.644217 4.077076 5.231592 5.259087 36 H 4.755840 4.964780 4.136461 5.688024 6.218963 37 C 5.705952 6.395631 5.802079 7.151832 6.928229 38 H 5.701266 6.623292 6.190746 7.371870 6.742224 39 H 6.257703 6.851865 6.230799 7.702681 7.513087 40 C 6.745774 7.349445 6.658990 7.971658 7.977591 41 H 7.007528 7.389175 6.574704 7.993999 8.350818 42 H 6.514785 7.176878 6.535765 7.674753 7.664147 43 C 8.097852 8.796485 8.143270 9.445262 9.250839 44 H 8.092155 8.960852 8.422101 9.610619 9.110113 45 H 8.495731 9.133546 8.454005 9.868793 9.696711 46 C 9.217446 9.844372 9.133746 10.392902 10.374970 47 H 10.156710 10.839325 10.151882 11.413667 11.274533 48 H 9.457656 9.922790 9.121700 10.459134 10.710259 49 H 9.092014 9.760563 9.089519 10.211590 10.176194 21 22 23 24 25 21 H 0.000000 22 H 1.755305 0.000000 23 H 1.767567 1.771724 0.000000 24 C 2.604359 3.457991 2.788505 0.000000 25 H 2.311677 3.625293 3.099458 1.092540 0.000000 26 H 2.938255 3.787640 2.599209 1.090926 1.767633 27 H 3.611225 4.325985 3.793517 1.085937 1.772003 28 O 3.814664 3.404648 2.527224 2.861708 3.840310 29 H 5.305327 5.184918 4.317263 3.380883 4.459163 30 C 5.594434 5.476175 4.890774 3.473111 4.523184 31 H 6.511005 6.174531 5.706309 4.533220 5.587673 32 O 4.716883 4.493597 4.294891 2.854487 3.842318 33 H 4.507790 3.790883 5.115781 4.666437 4.889058 34 C 6.210248 6.470761 5.748677 3.720153 4.604404 35 H 5.597977 6.132634 5.289819 3.018178 3.780764 36 H 6.663737 6.911618 6.419148 4.179711 4.961713 37 C 7.451101 7.708704 6.781576 4.992611 5.864422 38 H 7.291405 7.548710 6.427004 4.980239 5.872584 39 H 8.136799 8.192270 7.381741 5.757823 6.693578 40 C 8.346517 8.838892 7.867008 5.786243 6.479146 41 H 8.693208 9.171830 8.373921 6.094747 6.740038 42 H 7.906824 8.601413 7.545443 5.365300 5.924402 43 C 9.653792 10.113600 9.023800 7.151272 7.856908 44 H 9.529048 9.989755 8.758324 7.140655 7.861267 45 H 10.192356 10.487003 9.483297 7.704951 8.493564 46 C 10.665002 11.287127 10.186372 8.132550 8.702903 47 H 11.593358 12.182214 11.022485 9.094009 9.686976 48 H 10.984485 11.595611 10.626181 8.401598 8.945633 49 H 10.365103 11.142572 9.977839 7.881082 8.340597 26 27 28 29 30 26 H 0.000000 27 H 1.776544 0.000000 28 O 2.555094 3.263487 0.000000 29 H 3.071073 3.153367 1.989634 0.000000 30 C 3.479017 2.946148 2.695084 1.108996 0.000000 31 H 4.543913 4.007009 3.329208 1.766763 1.104270 32 O 3.246259 2.402172 2.531113 2.033077 1.387898 33 H 5.588132 4.737197 5.175045 5.995214 5.551248 34 C 3.706715 2.899380 3.876331 2.169331 1.536755 35 H 2.957050 2.199128 3.827393 2.488057 2.164693 36 H 4.410514 3.201235 4.646831 3.070861 2.158612 37 C 4.725622 4.272981 4.746167 2.811047 2.549326 38 H 4.486459 4.464479 4.408538 2.583031 2.774546 39 H 5.551197 5.034136 5.132859 3.144923 2.768246 40 C 5.541662 4.973686 6.075914 4.234964 3.927675 41 H 6.037613 5.157799 6.599076 4.764091 4.214129 42 H 5.075260 4.602345 6.052769 4.413396 4.218013 43 C 6.773164 6.415662 7.143460 5.266659 5.115576 44 H 6.606726 6.542742 6.921207 5.145919 5.228665 45 H 7.372960 6.945744 7.406431 5.452678 5.228517 46 C 7.791649 7.354912 8.479595 6.654736 6.450586 47 H 8.687378 8.355709 9.260501 7.425314 7.291809 48 H 8.196010 7.528667 8.903776 7.044191 6.672334 49 H 7.506837 7.153330 8.499918 6.806393 6.670886 31 32 33 34 35 31 H 0.000000 32 O 2.054369 0.000000 33 H 5.951825 4.170261 0.000000 34 C 2.169035 2.442837 6.405283 0.000000 35 H 3.071910 2.728349 6.392191 1.094402 0.000000 36 H 2.545808 2.670908 6.233247 1.096496 1.759374 37 C 2.733909 3.788618 7.875992 1.533457 2.161614 38 H 3.030977 4.083607 8.225703 2.160928 2.510678 39 H 2.494596 4.044975 8.103337 2.162332 3.065811 40 C 4.179034 5.003094 8.892057 2.562871 2.796422 41 H 4.391023 5.123077 8.774550 2.788724 3.117302 42 H 4.716463 5.153117 8.886907 2.786860 2.572066 43 C 5.181907 6.326285 10.328762 3.937740 4.227032 44 H 5.341607 6.504451 10.595037 4.219436 4.413796 45 H 5.060323 6.483288 10.503165 4.222738 4.753345 46 C 6.585917 7.562143 11.407580 5.122453 5.245457 47 H 7.343835 8.472025 12.397328 6.050792 6.222018 48 H 6.762733 7.688195 11.364793 5.284986 5.470230 49 H 6.976019 7.704311 11.448121 5.280449 5.173463 36 37 38 39 40 36 H 0.000000 37 C 2.162295 0.000000 38 H 3.066116 1.097809 0.000000 39 H 2.513911 1.097658 1.755462 0.000000 40 C 2.794736 1.533036 2.158810 2.158184 0.000000 41 H 2.571316 2.159914 3.063660 2.509874 1.097881 42 H 3.112286 2.159811 2.511160 3.063069 1.097817 43 C 4.226990 2.566302 2.790279 2.790572 1.533082 44 H 4.750866 2.788943 2.563110 3.106127 2.157936 45 H 4.417218 2.791719 3.109094 2.566529 2.158306 46 C 5.245595 3.934883 4.217967 4.219564 2.559605 47 H 6.223233 4.743680 4.896580 4.898975 3.510640 48 H 5.177839 4.258813 4.779817 4.444989 2.828262 49 H 5.465237 4.255687 4.440572 4.778456 2.826244 41 42 43 44 45 41 H 0.000000 42 H 1.755381 0.000000 43 C 2.158614 2.158393 0.000000 44 H 3.061788 2.509796 1.096927 0.000000 45 H 2.508551 3.061855 1.096887 1.753926 0.000000 46 C 2.783538 2.780865 1.531693 2.160203 2.160255 47 H 3.788194 3.785254 2.183343 2.501713 2.502941 48 H 2.606525 3.143091 2.180288 3.077921 2.524263 49 H 3.144171 2.601435 2.180087 2.525171 3.077835 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094844 1.767163 0.000000 49 H 1.094823 1.767261 1.766975 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8262760 0.1658819 0.1565699 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1509.0264468410 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Symmetry not used in FoFCou. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603407804 A.U. after 10 cycles Convg = 0.3383D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000009532 0.000158780 -0.000153572 2 6 -0.000042590 -0.000004368 -0.000028711 3 6 0.000155797 0.000006519 0.000056802 4 1 -0.000149098 -0.000000128 -0.000024483 5 1 -0.000009672 -0.000013714 0.000000866 6 6 -0.000000331 0.000017424 -0.000017229 7 1 -0.000000549 -0.000006165 -0.000010987 8 6 -0.000008149 0.000001211 0.000008752 9 1 0.000005348 -0.000000903 -0.000005461 10 1 0.000005155 -0.000006206 0.000001365 11 1 0.000002447 -0.000003150 0.000006076 12 6 -0.000144800 0.000231053 -0.000061929 13 1 -0.000012850 -0.000018568 0.000002757 14 1 -0.000008108 -0.000003753 -0.000005661 15 1 0.000128636 -0.000393343 0.000192168 16 6 0.000025307 -0.000141047 -0.000098807 17 6 0.000166344 0.000103438 0.000078252 18 1 -0.000153305 -0.000047105 -0.000124442 19 1 -0.000015988 -0.000003511 0.000002466 20 6 -0.000011375 0.000008175 -0.000014417 21 1 0.000006779 0.000004134 0.000014368 22 1 0.000001011 0.000007552 0.000009925 23 1 0.000007046 0.000002021 0.000012068 24 6 -0.000050199 -0.000030484 -0.000012033 25 1 -0.000009887 0.000018983 0.000021298 26 1 0.000007508 -0.000002062 -0.000003942 27 1 -0.000084667 0.000089359 -0.000012102 28 8 0.000088921 0.000054491 -0.000068445 29 1 -0.000027820 -0.000036358 0.000133030 30 6 -0.000216311 0.000271925 0.000150715 31 1 0.000067827 -0.000096909 -0.000168104 32 8 0.000302233 -0.000192008 0.000179783 33 1 0.000001017 -0.000003492 0.000000042 34 6 -0.000032142 -0.000006155 -0.000036273 35 1 0.000008081 0.000012591 -0.000010474 36 1 0.000003708 0.000017355 -0.000001795 37 6 0.000012363 -0.000010522 -0.000017419 38 1 -0.000001110 0.000001038 0.000006849 39 1 0.000007625 0.000006800 0.000002490 40 6 -0.000005733 0.000000960 0.000006233 41 1 -0.000002914 -0.000000968 -0.000003561 42 1 -0.000002624 -0.000001319 -0.000001885 43 6 -0.000003799 -0.000002084 -0.000007055 44 1 0.000001390 0.000005500 0.000003657 45 1 0.000001745 -0.000001186 -0.000000291 46 6 0.000000989 -0.000002467 0.000006723 47 1 -0.000001453 0.000003507 -0.000001332 48 1 0.000002805 0.000001740 -0.000005025 49 1 -0.000005074 0.000003420 -0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393343 RMS 0.000078818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107259 RMS 0.000022213 Search for a local minimum. Step number 20 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -1.01D-05 DEPred=-4.59D-06 R= 2.21D+00 SS= 1.41D+00 RLast= 9.06D-02 DXNew= 3.8262D+00 2.7178D-01 Trust test= 2.21D+00 RLast= 9.06D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00054 0.00151 0.00220 0.00234 0.00247 Eigenvalues --- 0.00283 0.00328 0.00347 0.00416 0.00660 Eigenvalues --- 0.00710 0.00928 0.01018 0.01174 0.01376 Eigenvalues --- 0.01603 0.02000 0.02161 0.02504 0.02545 Eigenvalues --- 0.02687 0.02911 0.03011 0.03148 0.03299 Eigenvalues --- 0.03391 0.03440 0.03441 0.03452 0.03523 Eigenvalues --- 0.03870 0.04172 0.04293 0.04383 0.04437 Eigenvalues --- 0.04699 0.04791 0.04792 0.04820 0.04873 Eigenvalues --- 0.04918 0.05008 0.05098 0.05148 0.05226 Eigenvalues --- 0.05437 0.05449 0.05491 0.05739 0.05776 Eigenvalues --- 0.05786 0.05949 0.05957 0.06102 0.06209 Eigenvalues --- 0.06401 0.07072 0.07316 0.07415 0.07676 Eigenvalues --- 0.08030 0.08432 0.08445 0.08474 0.08526 Eigenvalues --- 0.08806 0.09057 0.09522 0.09830 0.10309 Eigenvalues --- 0.10726 0.11158 0.11309 0.11505 0.12104 Eigenvalues --- 0.12286 0.12319 0.12345 0.14294 0.14683 Eigenvalues --- 0.15990 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16016 0.16052 0.16105 0.16163 0.16754 Eigenvalues --- 0.20158 0.21561 0.21907 0.21950 0.22103 Eigenvalues --- 0.22438 0.23092 0.23947 0.24142 0.25453 Eigenvalues --- 0.26261 0.26775 0.27272 0.27774 0.27898 Eigenvalues --- 0.28101 0.28458 0.28864 0.29159 0.29274 Eigenvalues --- 0.29311 0.29960 0.30698 0.31901 0.32736 Eigenvalues --- 0.33370 0.33924 0.33990 0.34029 0.34034 Eigenvalues --- 0.34070 0.34130 0.34149 0.34260 0.34260 Eigenvalues --- 0.34299 0.34362 0.34375 0.34388 0.34541 Eigenvalues --- 0.34623 0.34634 0.34742 0.34788 0.34923 Eigenvalues --- 0.34948 0.34977 0.35369 0.35456 0.36398 Eigenvalues --- 0.772811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.98682772D-07. DIIS coeffs: 1.99457 -1.18796 -0.18819 0.69678 -0.31520 Iteration 1 RMS(Cart)= 0.00192873 RMS(Int)= 0.00004318 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00004291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004291 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97779 -0.00001 0.00011 0.00008 0.00015 2.97794 R2 2.97587 -0.00005 0.00006 -0.00018 -0.00019 2.97567 R3 2.35778 -0.00004 0.00032 -0.00008 0.00021 2.35799 R4 4.59038 0.00003 0.00085 -0.00066 0.00015 4.59054 R5 4.95455 0.00005 0.00072 -0.00093 -0.00023 4.95432 R6 3.44487 0.00003 0.00013 -0.00072 -0.00060 3.44427 R7 2.90276 0.00005 -0.00019 0.00020 0.00007 2.90283 R8 2.91132 -0.00001 0.00037 -0.00011 0.00026 2.91157 R9 2.89236 0.00003 -0.00017 0.00043 0.00037 2.89273 R10 2.06296 0.00001 0.00005 -0.00007 0.00000 2.06296 R11 2.06892 0.00000 -0.00002 0.00002 0.00000 2.06892 R12 2.89027 0.00004 0.00008 0.00011 0.00025 2.89052 R13 4.74572 -0.00006 -0.00203 -0.00240 -0.00449 4.74123 R14 2.06798 0.00001 -0.00001 0.00001 0.00000 2.06798 R15 2.89063 0.00002 -0.00007 0.00010 0.00010 2.89073 R16 2.06716 0.00000 -0.00003 0.00002 -0.00001 2.06715 R17 2.06371 0.00000 -0.00004 0.00000 -0.00004 2.06367 R18 2.05433 0.00000 -0.00005 0.00000 -0.00005 2.05428 R19 2.06085 -0.00001 -0.00001 0.00000 -0.00001 2.06084 R20 2.06439 0.00000 -0.00003 0.00004 0.00001 2.06440 R21 2.06131 0.00001 0.00001 0.00000 0.00001 2.06132 R22 2.05401 0.00005 0.00000 0.00018 0.00021 2.05422 R23 5.03741 0.00010 0.00958 0.00308 0.01253 5.04994 R24 4.51620 0.00006 0.00590 0.00278 0.00869 4.52489 R25 2.90203 0.00007 -0.00028 0.00013 -0.00009 2.90194 R26 2.91180 -0.00001 0.00022 -0.00022 0.00001 2.91181 R27 2.89053 0.00005 -0.00023 0.00041 0.00031 2.89083 R28 2.06332 0.00000 -0.00014 -0.00007 -0.00021 2.06311 R29 2.06883 -0.00001 -0.00005 -0.00001 -0.00005 2.06877 R30 4.71659 -0.00003 -0.00151 -0.00194 -0.00351 4.71308 R31 2.06368 0.00000 -0.00001 0.00001 0.00000 2.06368 R32 2.05421 -0.00001 -0.00008 0.00001 -0.00007 2.05413 R33 2.06082 -0.00001 -0.00003 0.00000 -0.00003 2.06079 R34 2.06460 0.00001 -0.00003 0.00005 0.00002 2.06463 R35 2.06155 0.00000 0.00000 -0.00005 -0.00005 2.06150 R36 2.05212 0.00001 -0.00006 0.00014 0.00009 2.05221 R37 4.53945 0.00007 0.00825 0.00136 0.00957 4.54902 R38 3.75986 0.00006 0.00125 -0.00074 0.00051 3.76037 R39 5.09297 0.00003 0.00128 -0.00086 0.00040 5.09337 R40 4.78311 0.00000 0.00062 -0.00038 0.00029 4.78340 R41 2.09570 -0.00005 0.00033 -0.00002 0.00030 2.09599 R42 2.08677 0.00002 0.00012 -0.00011 0.00002 2.08678 R43 2.62275 0.00002 0.00011 0.00015 0.00043 2.62317 R44 2.90405 -0.00001 -0.00048 0.00008 -0.00040 2.90365 R45 2.06812 0.00001 0.00011 -0.00003 0.00009 2.06821 R46 2.07208 0.00000 -0.00003 0.00001 -0.00002 2.07206 R47 2.89781 -0.00001 0.00008 0.00000 0.00008 2.89789 R48 2.07456 -0.00001 -0.00003 0.00001 -0.00002 2.07454 R49 2.07427 0.00000 0.00002 -0.00003 -0.00001 2.07426 R50 2.89702 0.00001 -0.00004 0.00003 -0.00002 2.89700 R51 2.07469 0.00000 0.00000 -0.00001 -0.00002 2.07468 R52 2.07457 0.00000 0.00002 -0.00001 0.00001 2.07459 R53 2.89711 0.00000 0.00000 0.00000 -0.00001 2.89710 R54 2.07289 -0.00001 -0.00001 -0.00001 -0.00002 2.07287 R55 2.07282 0.00000 0.00003 -0.00001 0.00002 2.07284 R56 2.89448 0.00000 -0.00001 0.00002 0.00000 2.89448 R57 2.06702 0.00000 0.00001 -0.00001 0.00000 2.06702 R58 2.06896 0.00000 -0.00002 0.00000 -0.00001 2.06894 R59 2.06892 0.00000 0.00001 0.00000 0.00002 2.06893 A1 2.06510 0.00001 -0.00054 0.00027 -0.00021 2.06489 A2 1.99088 0.00000 0.00006 -0.00005 -0.00002 1.99086 A3 2.04552 -0.00003 -0.00030 0.00014 -0.00017 2.04534 A4 1.90177 -0.00001 -0.00038 -0.00009 -0.00047 1.90130 A5 1.72634 -0.00003 -0.00066 -0.00024 -0.00093 1.72541 A6 1.99165 0.00000 -0.00023 -0.00019 -0.00044 1.99121 A7 2.11775 0.00001 0.00103 -0.00036 0.00064 2.11839 A8 2.01504 0.00001 0.00122 -0.00006 0.00113 2.01617 A9 1.72678 0.00003 0.00149 0.00001 0.00147 1.72825 A10 0.95847 -0.00002 -0.00008 0.00026 0.00022 0.95869 A11 1.91583 0.00001 -0.00002 -0.00023 -0.00025 1.91558 A12 1.88603 -0.00001 -0.00004 0.00008 0.00005 1.88608 A13 1.88984 0.00000 0.00017 0.00001 0.00013 1.88997 A14 1.95605 0.00001 -0.00006 -0.00003 -0.00010 1.95595 A15 1.92990 -0.00001 0.00043 0.00011 0.00060 1.93050 A16 1.88437 0.00001 -0.00050 0.00006 -0.00043 1.88394 A17 1.89323 -0.00004 0.00007 -0.00028 -0.00018 1.89305 A18 1.86877 0.00001 0.00018 -0.00001 0.00017 1.86894 A19 1.99484 0.00000 0.00017 -0.00016 -0.00002 1.99482 A20 1.87126 0.00001 0.00018 0.00013 0.00029 1.87155 A21 1.90557 0.00002 -0.00072 0.00007 -0.00065 1.90491 A22 1.92592 0.00001 0.00013 0.00026 0.00042 1.92634 A23 1.76439 0.00004 0.00077 0.00043 0.00117 1.76557 A24 1.93478 0.00001 0.00040 -0.00002 0.00039 1.93517 A25 1.93082 -0.00002 -0.00064 -0.00003 -0.00068 1.93014 A26 1.90580 0.00000 -0.00012 0.00001 -0.00011 1.90569 A27 1.93424 0.00001 0.00018 0.00005 0.00023 1.93447 A28 1.84970 0.00000 0.00013 0.00000 0.00012 1.84982 A29 1.90646 0.00001 0.00008 -0.00001 0.00007 1.90653 A30 1.88133 0.00001 -0.00012 0.00017 0.00005 1.88138 A31 1.98392 0.00000 -0.00003 0.00002 0.00000 1.98392 A32 1.93364 0.00000 0.00008 -0.00013 -0.00005 1.93360 A33 1.87356 -0.00001 -0.00008 -0.00003 -0.00011 1.87345 A34 1.88716 0.00000 0.00005 -0.00002 0.00003 1.88719 A35 1.90092 0.00000 0.00008 -0.00001 0.00008 1.90099 A36 1.88586 -0.00001 0.00001 0.00003 0.00008 1.88594 A37 1.94079 -0.00002 -0.00027 -0.00012 -0.00042 1.94038 A38 1.94285 0.00007 0.00106 0.00054 0.00158 1.94444 A39 1.88690 0.00000 -0.00011 -0.00021 -0.00032 1.88658 A40 1.89610 -0.00006 -0.00047 -0.00034 -0.00082 1.89528 A41 1.90982 0.00001 -0.00026 0.00007 -0.00017 1.90964 A42 1.95055 -0.00010 -0.00594 -0.00241 -0.00835 1.94220 A43 1.80534 -0.00011 -0.00419 -0.00187 -0.00610 1.79924 A44 1.91348 0.00000 -0.00011 -0.00013 -0.00023 1.91325 A45 1.88520 0.00002 0.00008 0.00027 0.00037 1.88557 A46 1.89093 -0.00001 -0.00019 -0.00005 -0.00032 1.89061 A47 1.95507 0.00000 0.00042 -0.00011 0.00028 1.95536 A48 1.93305 0.00000 -0.00003 0.00007 0.00012 1.93317 A49 1.88431 0.00000 -0.00019 -0.00005 -0.00024 1.88407 A50 1.99188 0.00001 -0.00001 -0.00015 -0.00018 1.99170 A51 1.90689 0.00001 -0.00021 0.00011 -0.00013 1.90676 A52 1.92634 0.00001 0.00040 0.00027 0.00070 1.92704 A53 1.89542 -0.00004 -0.00099 -0.00040 -0.00135 1.89407 A54 1.86857 0.00000 0.00037 0.00003 0.00039 1.86896 A55 1.87059 0.00002 0.00047 0.00015 0.00060 1.87119 A56 1.77084 0.00005 0.00218 0.00044 0.00259 1.77343 A57 1.88086 -0.00002 -0.00024 0.00002 -0.00023 1.88064 A58 1.98503 0.00000 0.00018 -0.00014 0.00005 1.98507 A59 1.93305 0.00000 -0.00012 0.00008 -0.00004 1.93301 A60 1.87311 0.00001 -0.00002 -0.00001 -0.00003 1.87307 A61 1.88778 0.00001 0.00012 0.00000 0.00012 1.88791 A62 1.90070 0.00001 0.00008 0.00005 0.00013 1.90084 A63 1.88687 0.00002 0.00009 0.00011 0.00023 1.88710 A64 1.94020 -0.00001 0.00018 -0.00025 -0.00011 1.94010 A65 1.93944 0.00001 0.00050 0.00023 0.00075 1.94019 A66 1.88678 0.00000 -0.00005 -0.00003 -0.00008 1.88670 A67 1.89999 -0.00003 -0.00059 -0.00015 -0.00075 1.89924 A68 1.90927 0.00001 -0.00016 0.00008 -0.00007 1.90919 A69 1.80257 -0.00001 -0.00194 -0.00081 -0.00280 1.79977 A70 0.90368 -0.00001 -0.00009 0.00018 0.00012 0.90380 A71 1.12014 0.00003 0.00043 0.00049 0.00093 1.12107 A72 2.03556 -0.00004 -0.00101 -0.00037 -0.00135 2.03421 A73 2.32134 -0.00002 0.00032 0.00014 0.00038 2.32172 A74 1.30964 0.00002 0.00080 0.00055 0.00134 1.31097 A75 1.69562 0.00000 0.00105 0.00087 0.00189 1.69752 A76 0.94146 -0.00006 -0.00108 -0.00059 -0.00165 0.93981 A77 2.66372 0.00000 -0.00208 -0.00042 -0.00250 2.66122 A78 2.02299 -0.00004 -0.00102 -0.00070 -0.00172 2.02126 A79 2.28103 -0.00003 0.00093 0.00000 0.00089 2.28192 A80 1.84880 -0.00003 -0.00068 -0.00040 -0.00109 1.84771 A81 1.89385 -0.00001 -0.00003 0.00011 0.00010 1.89395 A82 1.90390 0.00000 0.00115 -0.00056 0.00061 1.90451 A83 1.92904 -0.00005 -0.00086 0.00009 -0.00075 1.92829 A84 1.90825 0.00007 0.00050 0.00039 0.00094 1.90918 A85 1.97549 0.00002 -0.00010 0.00030 0.00012 1.97561 A86 1.41417 0.00001 0.00013 0.00040 0.00057 1.41474 A87 1.43925 0.00005 0.00095 0.00052 0.00147 1.44072 A88 1.41681 -0.00002 -0.00101 0.00022 -0.00076 1.41605 A89 1.43400 -0.00002 -0.00130 0.00018 -0.00110 1.43290 A90 1.01718 0.00001 -0.00065 -0.00015 -0.00071 1.01648 A91 1.08643 0.00001 -0.00105 0.00022 -0.00080 1.08564 A92 2.09470 0.00001 -0.00240 0.00030 -0.00198 2.09272 A93 1.82601 0.00000 0.00032 0.00038 0.00072 1.82674 A94 2.46815 0.00003 0.00136 0.00018 0.00156 2.46971 A95 2.09369 0.00002 -0.00164 0.00012 -0.00143 2.09226 A96 2.87252 0.00003 -0.00004 0.00070 0.00056 2.87307 A97 1.44993 0.00004 0.00160 0.00059 0.00214 1.45207 A98 1.01992 0.00000 -0.00142 0.00003 -0.00127 1.01865 A99 1.82914 -0.00003 -0.00098 0.00015 -0.00082 1.82832 A100 2.69182 -0.00003 -0.00018 -0.00042 -0.00064 2.69118 A101 1.44492 -0.00002 -0.00052 0.00006 -0.00052 1.44441 A102 1.71877 -0.00004 0.00107 -0.00050 0.00039 1.71916 A103 1.91232 0.00000 -0.00002 -0.00018 -0.00020 1.91212 A104 1.90194 0.00002 -0.00003 0.00011 0.00008 1.90201 A105 1.95944 -0.00005 0.00007 -0.00007 0.00001 1.95945 A106 1.86475 -0.00001 -0.00006 0.00000 -0.00006 1.86469 A107 1.91207 0.00003 0.00003 0.00009 0.00012 1.91219 A108 1.91088 0.00001 0.00000 0.00005 0.00005 1.91093 A109 1.90768 0.00000 -0.00001 0.00004 0.00003 1.90772 A110 1.90975 -0.00002 -0.00012 -0.00006 -0.00018 1.90956 A111 1.97905 0.00003 -0.00003 0.00009 0.00006 1.97911 A112 1.85321 0.00001 0.00005 -0.00002 0.00003 1.85324 A113 1.90531 -0.00001 0.00015 -0.00005 0.00009 1.90540 A114 1.90461 0.00000 -0.00003 0.00000 -0.00004 1.90458 A115 1.90674 0.00000 -0.00011 0.00008 -0.00003 1.90670 A116 1.90666 0.00000 0.00007 -0.00002 0.00005 1.90671 A117 1.98351 0.00000 0.00003 -0.00003 0.00000 1.98351 A118 1.85280 0.00000 0.00000 0.00001 0.00001 1.85281 A119 1.90492 0.00000 0.00003 -0.00006 -0.00003 1.90489 A120 1.90468 0.00000 -0.00002 0.00003 0.00001 1.90469 A121 1.90496 0.00000 0.00001 -0.00001 0.00001 1.90496 A122 1.90550 0.00000 0.00003 -0.00004 -0.00001 1.90549 A123 1.97688 0.00000 -0.00001 0.00001 0.00000 1.97688 A124 1.85288 0.00000 -0.00003 0.00002 -0.00001 1.85287 A125 1.90970 0.00000 0.00002 0.00001 0.00003 1.90973 A126 1.90981 0.00000 -0.00003 0.00000 -0.00002 1.90979 A127 1.94488 0.00000 0.00001 0.00000 0.00000 1.94489 A128 1.93954 0.00000 0.00001 -0.00003 -0.00002 1.93952 A129 1.93928 0.00000 0.00000 0.00002 0.00003 1.93931 A130 1.87952 0.00000 0.00001 0.00002 0.00003 1.87955 A131 1.87970 0.00000 -0.00003 -0.00002 -0.00005 1.87965 A132 1.87797 0.00000 -0.00002 0.00002 0.00000 1.87798 D1 0.75254 0.00000 0.00041 0.00011 0.00051 0.75305 D2 -1.38541 0.00000 0.00052 0.00023 0.00075 -1.38466 D3 2.86087 0.00000 0.00103 0.00012 0.00117 2.86204 D4 -3.11328 0.00000 -0.00061 0.00008 -0.00055 -3.11383 D5 1.03196 0.00000 -0.00050 0.00020 -0.00030 1.03165 D6 -1.00495 0.00000 0.00001 0.00009 0.00011 -1.00484 D7 -2.04451 0.00001 -0.00039 0.00001 -0.00040 -2.04491 D8 2.10073 0.00001 -0.00029 0.00013 -0.00016 2.10057 D9 0.06382 0.00001 0.00023 0.00002 0.00026 0.06408 D10 -1.59564 -0.00001 -0.00048 0.00003 -0.00048 -1.59612 D11 2.54960 -0.00001 -0.00037 0.00015 -0.00024 2.54936 D12 0.51269 -0.00001 0.00014 0.00003 0.00018 0.51287 D13 -1.08454 -0.00002 -0.00078 0.00016 -0.00060 -1.08514 D14 3.06070 -0.00002 -0.00067 0.00028 -0.00035 3.06034 D15 1.02379 -0.00002 -0.00015 0.00016 0.00006 1.02385 D16 -0.75915 0.00000 -0.00080 -0.00008 -0.00086 -0.76001 D17 1.37564 0.00001 -0.00029 -0.00012 -0.00042 1.37522 D18 -2.87058 0.00001 -0.00057 -0.00006 -0.00067 -2.87125 D19 3.10698 0.00000 0.00011 -0.00010 0.00003 3.10701 D20 -1.04142 0.00001 0.00061 -0.00014 0.00047 -1.04095 D21 0.99555 0.00001 0.00033 -0.00008 0.00021 0.99576 D22 2.02303 -0.00002 -0.00025 0.00014 -0.00009 2.02294 D23 -2.12537 -0.00001 0.00025 0.00009 0.00035 -2.12502 D24 -0.08840 -0.00001 -0.00003 0.00016 0.00010 -0.08830 D25 1.53962 0.00000 -0.00061 0.00002 -0.00056 1.53906 D26 -2.60878 0.00001 -0.00011 -0.00003 -0.00012 -2.60890 D27 -0.57181 0.00001 -0.00039 0.00004 -0.00037 -0.57218 D28 1.07767 -0.00002 -0.00085 -0.00027 -0.00114 1.07654 D29 -3.07072 -0.00001 -0.00034 -0.00031 -0.00070 -3.07142 D30 -1.03375 -0.00001 -0.00063 -0.00025 -0.00095 -1.03470 D31 -0.06401 0.00001 0.00093 0.00026 0.00116 -0.06286 D32 -0.29217 -0.00001 -0.00049 -0.00079 -0.00130 -0.29347 D33 2.62113 0.00003 -0.00167 0.00026 -0.00145 2.61968 D34 -2.43735 0.00000 0.00092 0.00001 0.00085 -2.43651 D35 -2.66550 -0.00002 -0.00050 -0.00104 -0.00161 -2.66711 D36 0.24779 0.00002 -0.00168 0.00001 -0.00176 0.24604 D37 0.50224 0.00001 0.00108 0.00014 0.00124 0.50348 D38 -0.52636 0.00001 0.00185 0.00037 0.00214 -0.52422 D39 1.60341 0.00002 0.00011 0.00030 0.00045 1.60386 D40 2.63515 0.00002 -0.00113 0.00030 -0.00068 2.63447 D41 -1.60465 0.00000 0.00142 -0.00008 0.00131 -1.60334 D42 -2.63325 0.00000 0.00219 0.00015 0.00222 -2.63103 D43 -0.50348 0.00001 0.00045 0.00008 0.00052 -0.50295 D44 0.52826 0.00001 -0.00079 0.00008 -0.00060 0.52766 D45 2.54570 0.00000 0.00120 0.00044 0.00164 2.54734 D46 1.51711 0.00000 0.00196 0.00067 0.00254 1.51965 D47 -2.63631 0.00001 0.00022 0.00060 0.00085 -2.63546 D48 -1.60457 0.00001 -0.00102 0.00060 -0.00028 -1.60485 D49 1.27284 0.00000 -0.00119 -0.00038 -0.00155 1.27129 D50 -2.99612 -0.00001 -0.00085 -0.00037 -0.00121 -2.99734 D51 -0.85760 0.00001 -0.00044 -0.00015 -0.00056 -0.85816 D52 -2.91449 -0.00001 -0.00130 -0.00045 -0.00173 -2.91621 D53 -0.90027 -0.00001 -0.00095 -0.00044 -0.00139 -0.90166 D54 1.23826 0.00000 -0.00054 -0.00022 -0.00074 1.23752 D55 -0.81111 0.00000 -0.00166 -0.00031 -0.00193 -0.81304 D56 1.20311 -0.00001 -0.00132 -0.00031 -0.00159 1.20152 D57 -2.94155 0.00001 -0.00091 -0.00009 -0.00094 -2.94249 D58 -2.91580 0.00000 0.00078 -0.00149 -0.00070 -2.91650 D59 1.29299 0.00001 0.00097 -0.00158 -0.00060 1.29240 D60 -0.85420 0.00000 0.00081 -0.00149 -0.00066 -0.85486 D61 1.25425 -0.00001 0.00086 -0.00124 -0.00036 1.25389 D62 -0.82015 0.00000 0.00105 -0.00133 -0.00025 -0.82040 D63 -2.96734 -0.00001 0.00090 -0.00124 -0.00032 -2.96766 D64 -0.87535 0.00000 0.00069 -0.00140 -0.00075 -0.87610 D65 -2.94974 0.00000 0.00088 -0.00149 -0.00065 -2.95039 D66 1.18625 0.00000 0.00073 -0.00140 -0.00071 1.18554 D67 3.04926 -0.00002 -0.00594 -0.00195 -0.00791 3.04135 D68 0.98111 -0.00001 -0.00566 -0.00165 -0.00733 0.97378 D69 -1.15331 -0.00007 -0.00589 -0.00203 -0.00793 -1.16124 D70 -1.13435 -0.00002 -0.00560 -0.00216 -0.00777 -1.14213 D71 3.08068 -0.00001 -0.00532 -0.00186 -0.00719 3.07349 D72 0.94626 -0.00006 -0.00554 -0.00224 -0.00779 0.93847 D73 1.01128 -0.00001 -0.00572 -0.00208 -0.00780 1.00348 D74 -1.05687 0.00000 -0.00544 -0.00178 -0.00722 -1.06409 D75 3.09189 -0.00005 -0.00566 -0.00217 -0.00782 3.08407 D76 -0.64233 0.00002 0.00166 0.00011 0.00178 -0.64054 D77 -2.65492 0.00002 0.00132 0.00019 0.00152 -2.65340 D78 1.54171 0.00000 0.00146 -0.00023 0.00122 1.54292 D79 -1.14535 -0.00002 0.00019 0.00042 0.00061 -1.14473 D80 1.00766 -0.00002 0.00025 0.00044 0.00071 1.00837 D81 3.10635 -0.00002 -0.00012 0.00043 0.00031 3.10666 D82 3.01416 0.00002 0.00051 0.00084 0.00134 3.01551 D83 -1.11601 0.00002 0.00057 0.00086 0.00144 -1.11457 D84 0.98268 0.00002 0.00020 0.00084 0.00104 0.98372 D85 0.96175 0.00000 0.00064 0.00049 0.00114 0.96289 D86 3.11476 0.00000 0.00070 0.00051 0.00123 3.11599 D87 -1.06974 -0.00001 0.00033 0.00050 0.00083 -1.06891 D88 0.06847 -0.00001 -0.00201 -0.00012 -0.00214 0.06633 D89 1.58073 0.00005 -0.00090 0.00027 -0.00066 1.58007 D90 -1.40982 0.00002 -0.00091 -0.00015 -0.00107 -1.41089 D91 -1.24894 0.00002 -0.00133 -0.00049 -0.00180 -1.25074 D92 0.32276 -0.00001 -0.00237 -0.00012 -0.00251 0.32025 D93 1.96842 0.00002 -0.00101 0.00003 -0.00103 1.96739 D94 -1.01484 0.00001 -0.00064 -0.00037 -0.00103 -1.01587 D95 1.11061 -0.00004 -0.00209 -0.00090 -0.00299 1.10762 D96 -3.11993 0.00000 -0.00141 -0.00050 -0.00193 -3.12186 D97 1.13848 0.00001 -0.00045 -0.00038 -0.00084 1.13764 D98 -3.01925 -0.00003 -0.00190 -0.00092 -0.00281 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0.88468 D135 2.95824 0.00000 0.00039 0.00001 0.00045 2.95869 D136 -1.17767 0.00000 0.00053 0.00004 0.00063 -1.17705 D137 -3.03604 -0.00001 0.00230 0.00068 0.00300 -3.03304 D138 -0.96775 -0.00001 0.00239 0.00057 0.00298 -0.96477 D139 1.16315 0.00001 0.00267 0.00066 0.00334 1.16649 D140 1.14787 0.00000 0.00257 0.00083 0.00341 1.15128 D141 -3.06702 0.00000 0.00267 0.00072 0.00339 -3.06363 D142 -0.93612 0.00002 0.00294 0.00081 0.00375 -0.93237 D143 -0.99850 0.00000 0.00219 0.00095 0.00314 -0.99536 D144 1.06979 0.00001 0.00228 0.00084 0.00312 1.07291 D145 -3.08249 0.00003 0.00256 0.00093 0.00348 -3.07901 D146 -1.54555 0.00002 0.00051 0.00046 0.00098 -1.54456 D147 0.63712 0.00001 -0.00030 0.00009 -0.00022 0.63690 D148 2.65024 -0.00001 -0.00012 0.00000 -0.00013 2.65011 D149 -0.06373 -0.00004 -0.00034 -0.00023 -0.00056 -0.06429 D150 1.41022 -0.00001 0.00045 0.00008 0.00056 1.41078 D151 1.26194 0.00000 0.00073 0.00049 0.00115 1.26309 D152 -1.56787 -0.00002 0.00042 -0.00030 0.00014 -1.56773 D153 -0.31724 -0.00003 -0.00021 -0.00033 -0.00053 -0.31777 D154 -2.07438 0.00002 0.00145 0.00021 0.00167 -2.07271 D155 -0.57518 -0.00001 -0.00251 -0.00031 -0.00274 -0.57792 D156 -2.65131 -0.00001 -0.00256 -0.00048 -0.00300 -2.65431 D157 1.57360 0.00000 -0.00206 -0.00041 -0.00243 1.57118 D158 -0.00424 0.00001 0.00216 0.00019 0.00224 -0.00200 D159 1.30211 0.00000 0.00226 0.00068 0.00281 1.30492 D160 -0.07857 -0.00005 0.01213 0.00027 0.01264 -0.06593 D161 1.46925 0.00000 0.00188 0.00035 0.00212 1.47137 D162 -0.49130 0.00002 0.00215 0.00021 0.00227 -0.48903 D163 -1.88724 0.00000 0.00214 0.00037 0.00242 -1.88482 D164 2.52083 0.00000 0.00125 0.00044 0.00169 2.52252 D165 1.56759 -0.00002 0.00141 0.00049 0.00183 1.56942 D166 -2.63473 0.00001 0.00005 0.00076 0.00085 -2.63389 D167 -1.68163 0.00001 -0.00137 0.00076 -0.00047 -1.68210 D168 -1.87809 0.00002 -0.00064 -0.00074 -0.00138 -1.87948 D169 1.76098 -0.00002 -0.00150 -0.00075 -0.00223 1.75875 D170 1.32982 0.00002 -0.00032 -0.00030 -0.00063 1.32919 D171 0.14204 -0.00005 -0.00195 -0.00110 -0.00305 0.13899 D172 -2.50207 -0.00009 -0.00281 -0.00111 -0.00390 -2.50596 D173 -2.93323 -0.00005 -0.00163 -0.00066 -0.00230 -2.93553 D174 2.28918 0.00002 -0.00201 -0.00031 -0.00230 2.28688 D175 -0.35493 -0.00002 -0.00287 -0.00032 -0.00315 -0.35808 D176 -0.78610 0.00002 -0.00169 0.00013 -0.00155 -0.78765 D177 0.30950 -0.00002 0.00020 0.00076 0.00095 0.31045 D178 -1.72512 -0.00002 0.00029 0.00080 0.00108 -1.72403 D179 2.43816 -0.00002 0.00027 0.00070 0.00096 2.43913 D180 2.41048 0.00002 -0.00245 0.00175 -0.00064 2.40984 D181 0.37587 0.00002 -0.00235 0.00178 -0.00051 0.37536 D182 -1.74404 0.00002 -0.00237 0.00169 -0.00063 -1.74467 D183 -0.32816 0.00001 -0.00019 0.00064 0.00048 -0.32768 D184 -2.36278 0.00001 -0.00010 0.00068 0.00061 -2.36216 D185 1.80050 0.00002 -0.00012 0.00058 0.00049 1.80099 D186 -1.03382 0.00000 -0.00097 0.00111 0.00013 -1.03368 D187 -3.06843 0.00000 -0.00087 0.00115 0.00027 -3.06817 D188 1.09485 0.00001 -0.00089 0.00105 0.00015 1.09499 D189 -3.04817 0.00000 -0.00107 0.00168 0.00059 -3.04759 D190 1.20040 0.00001 -0.00097 0.00172 0.00072 1.20112 D191 -0.91951 0.00001 -0.00099 0.00162 0.00060 -0.91891 D192 1.07642 0.00000 -0.00026 0.00106 0.00077 1.07719 D193 -0.95820 0.00000 -0.00017 0.00110 0.00091 -0.95729 D194 -3.07810 0.00001 -0.00019 0.00100 0.00079 -3.07732 D195 -1.02025 0.00001 -0.00106 0.00123 0.00018 -1.02008 D196 1.00232 0.00001 -0.00106 0.00119 0.00013 1.00245 D197 3.13293 0.00001 -0.00122 0.00121 -0.00001 3.13292 D198 1.10855 0.00000 -0.00101 0.00102 0.00001 1.10856 D199 3.13112 0.00000 -0.00102 0.00098 -0.00004 3.13109 D200 -1.02145 0.00000 -0.00117 0.00100 -0.00017 -1.02163 D201 -3.13503 0.00000 -0.00106 0.00110 0.00004 -3.13499 D202 -1.11246 0.00000 -0.00107 0.00106 -0.00001 -1.11247 D203 1.01815 0.00000 -0.00122 0.00108 -0.00015 1.01800 D204 -1.01192 0.00001 -0.00306 0.00144 -0.00162 -1.01354 D205 1.00792 0.00001 -0.00308 0.00148 -0.00160 1.00631 D206 3.13941 0.00001 -0.00304 0.00148 -0.00156 3.13785 D207 3.13994 0.00000 -0.00314 0.00136 -0.00178 3.13817 D208 -1.12341 0.00000 -0.00316 0.00140 -0.00176 -1.12516 D209 1.00809 0.00000 -0.00312 0.00140 -0.00171 1.00638 D210 1.12155 0.00000 -0.00327 0.00142 -0.00185 1.11971 D211 3.14139 0.00000 -0.00329 0.00146 -0.00183 3.13956 D212 -1.01030 0.00000 -0.00325 0.00146 -0.00178 -1.01208 D213 -1.00653 0.00000 -0.00147 0.00050 -0.00097 -1.00750 D214 1.01176 0.00000 -0.00148 0.00050 -0.00098 1.01078 D215 -3.13871 0.00000 -0.00150 0.00048 -0.00102 -3.13973 D216 -3.13940 0.00000 -0.00137 0.00047 -0.00090 -3.14030 D217 -1.12110 0.00000 -0.00138 0.00047 -0.00091 -1.12201 D218 1.01161 0.00000 -0.00140 0.00045 -0.00095 1.01066 D219 1.12606 0.00000 -0.00137 0.00047 -0.00090 1.12516 D220 -3.13883 0.00000 -0.00138 0.00047 -0.00091 -3.13974 D221 -1.00612 0.00000 -0.00140 0.00046 -0.00095 -1.00707 D222 3.13959 0.00000 -0.00065 0.00097 0.00031 3.13991 D223 -1.04731 0.00000 -0.00062 0.00096 0.00034 -1.04697 D224 1.04326 0.00000 -0.00063 0.00098 0.00035 1.04361 D225 1.01006 0.00000 -0.00068 0.00096 0.00028 1.01034 D226 3.10634 0.00000 -0.00064 0.00095 0.00031 3.10665 D227 -1.08627 0.00000 -0.00065 0.00097 0.00032 -1.08595 D228 -1.01329 0.00000 -0.00064 0.00093 0.00029 -1.01300 D229 1.08299 0.00000 -0.00061 0.00092 0.00031 1.08331 D230 -3.10962 0.00000 -0.00062 0.00094 0.00032 -3.10930 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.011960 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-2.364178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455437 -0.024255 -0.332038 2 6 0 2.591060 -1.116800 -0.325747 3 6 0 3.772031 -0.633221 0.529295 4 1 0 3.481251 -0.683238 1.580338 5 1 0 4.588226 -1.348355 0.384203 6 6 0 4.243522 0.785586 0.206255 7 1 0 4.661429 0.837162 -0.803818 8 6 0 3.004663 -1.384397 -1.785609 9 1 0 3.613268 -2.291031 -1.799230 10 1 0 3.600530 -0.587551 -2.223468 11 1 0 2.127846 -1.554884 -2.411245 12 6 0 2.008032 -2.412349 0.244229 13 1 0 2.765586 -3.194004 0.151819 14 1 0 1.126280 -2.727302 -0.315384 15 1 0 1.749415 -2.302779 1.294364 16 6 0 1.871793 1.484629 -0.503707 17 6 0 3.096876 1.784396 0.372361 18 1 0 2.780822 1.799022 1.417259 19 1 0 3.432154 2.795811 0.121158 20 6 0 2.154401 1.734529 -1.997675 21 1 0 2.223685 2.814047 -2.147422 22 1 0 3.087745 1.299059 -2.345242 23 1 0 1.337436 1.357494 -2.613836 24 6 0 0.685755 2.360267 -0.095363 25 1 0 0.937131 3.399417 -0.320418 26 1 0 -0.210017 2.098295 -0.660187 27 1 0 0.480582 2.271762 0.967386 28 8 0 0.440130 -0.349342 -0.980469 29 1 0 -0.685860 -0.643391 0.633657 30 6 0 -0.212536 -0.519533 1.629069 31 1 0 -0.169012 -1.530767 2.070591 32 8 0 1.067131 -0.012769 1.448709 33 1 0 5.058518 1.056591 0.883699 34 6 0 -1.102280 0.379906 2.501039 35 1 0 -1.225434 1.353554 2.016625 36 1 0 -0.596914 0.562332 3.456866 37 6 0 -2.479657 -0.242034 2.761115 38 1 0 -2.980074 -0.429616 1.802177 39 1 0 -2.352977 -1.222962 3.237107 40 6 0 -3.384946 0.629267 3.639441 41 1 0 -2.887118 0.814714 4.600222 42 1 0 -3.511328 1.611747 3.166180 43 6 0 -4.765523 0.015233 3.898865 44 1 0 -5.262448 -0.171309 2.938921 45 1 0 -4.640166 -0.965691 4.373482 46 6 0 -5.663586 0.893912 4.774933 47 1 0 -6.639922 0.428941 4.939289 48 1 0 -5.209041 1.068701 5.755497 49 1 0 -5.834050 1.870473 4.310252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575860 0.000000 3 C 2.545455 1.536111 0.000000 4 H 2.862754 2.147923 1.091671 0.000000 5 H 3.475718 2.132210 1.094826 1.760259 0.000000 6 C 2.952799 2.575408 1.529598 2.150954 2.168915 7 H 3.353059 2.886684 2.174912 3.064088 2.488622 8 C 2.522491 1.540739 2.551842 3.471075 2.686458 9 H 3.456467 2.143567 2.862790 3.744850 2.570323 10 H 2.914830 2.213702 2.758477 3.806878 2.890383 11 H 2.667969 2.180777 3.492790 4.303975 3.729700 12 C 2.518023 1.530766 2.521558 2.635410 2.794473 13 H 3.463801 2.138529 2.777234 2.976035 2.604311 14 H 2.723066 2.177018 3.478313 3.649363 3.791569 15 H 2.814832 2.177078 2.731983 2.388294 3.130202 16 C 1.574659 2.704893 3.027092 3.410754 4.024077 17 C 2.541991 3.026573 2.515022 2.774197 3.469639 18 H 2.853248 3.402366 2.772505 2.584340 3.773579 19 H 3.473553 4.026871 3.469921 3.772982 4.310430 20 C 2.521154 3.334080 3.822113 4.517555 4.593586 21 H 3.455687 4.347990 4.630965 5.263901 5.415327 22 H 2.910083 3.187700 3.530569 4.415260 4.087801 23 H 2.670160 3.595699 4.446287 5.133383 5.184351 24 C 2.516817 3.971556 4.344683 4.459337 5.404919 25 H 3.462701 4.809545 5.002083 5.172377 6.030616 26 H 2.717836 4.277232 4.973203 5.136373 5.999440 27 H 2.812567 4.196267 4.411858 4.255790 5.506187 28 O 1.247795 2.375743 3.668997 3.989691 4.479628 29 H 2.429208 3.447140 4.459124 4.273476 5.326836 30 C 2.621712 3.469608 4.135118 3.697733 5.028315 31 H 3.268186 3.678560 4.325853 3.779295 5.050593 32 O 1.822628 2.586491 2.923485 2.508949 3.913448 33 H 3.953281 3.503531 2.153164 2.449506 2.500887 34 C 3.838175 4.885858 5.354728 4.794446 6.312665 35 H 3.821209 5.114194 5.579792 5.147013 6.615418 36 H 4.348795 5.224061 5.393301 4.658779 6.322789 37 C 5.009989 6.000509 6.649636 6.092727 7.538477 38 H 4.938922 6.003151 6.874054 6.470105 7.754605 39 H 5.355344 6.094974 6.722780 6.088875 7.505670 40 C 6.295161 7.381336 7.905012 7.287471 8.836235 41 H 6.624865 7.616190 7.938087 7.205531 8.850675 42 H 6.291485 7.541728 8.064761 7.528480 9.061147 43 C 7.523459 8.558514 9.201322 8.594923 10.084882 44 H 7.473337 8.557429 9.361702 8.863412 10.244403 45 H 7.757873 8.625324 9.254911 8.592953 10.061014 46 C 8.809351 9.909545 10.458893 9.814320 11.375673 47 H 9.670942 10.738759 11.357157 10.721830 12.246588 48 H 9.092189 10.129142 10.529454 9.799103 11.431509 49 H 8.847456 10.069695 10.622661 10.037365 11.593039 6 7 8 9 10 6 C 0.000000 7 H 1.094327 0.000000 8 C 3.195484 2.940088 0.000000 9 H 3.726226 3.446024 1.092048 0.000000 10 H 2.864000 2.273922 1.087079 1.755558 0.000000 11 H 4.099413 3.837285 1.090548 1.767188 1.771946 12 C 3.902006 4.324147 2.483989 2.601389 3.457668 13 H 4.245514 4.556069 2.661853 2.310956 3.623908 14 H 4.725430 5.043933 2.737386 2.928693 3.786982 15 H 4.116132 4.768796 3.450407 3.611704 4.329407 16 C 2.572510 2.879471 3.340356 4.355080 3.200006 17 C 1.529710 2.174506 3.834918 4.646673 3.552200 18 H 2.152459 3.065133 4.521353 5.269469 4.429734 19 H 2.169462 2.490583 4.614396 5.440281 4.119801 20 C 3.181545 2.918177 3.239695 4.286351 2.744873 21 H 3.705967 3.414080 4.285763 5.302263 3.670470 22 H 2.847738 2.250738 2.742450 3.669203 1.958845 23 H 4.089662 3.820451 3.314147 4.376611 3.009515 24 C 3.902346 4.315987 4.717709 5.753961 4.659868 25 H 4.247554 4.546342 5.413534 6.459859 5.158604 26 H 4.723128 5.034091 4.871333 5.931366 4.917100 27 H 4.116766 4.761799 5.226612 6.187646 5.300122 28 O 4.142725 4.388436 2.880352 3.809112 3.404397 29 H 5.150093 5.731655 4.474584 5.207318 5.151642 30 C 4.856355 5.613830 4.770575 5.433986 5.420897 31 H 5.320874 6.099383 4.996391 5.464353 5.791204 32 O 3.502931 4.326111 4.012008 4.714064 4.498151 33 H 1.093888 1.747438 4.159561 4.526966 3.805708 34 C 5.831656 6.659692 6.193150 6.918280 6.735974 35 H 5.788740 6.548031 6.312455 7.159384 6.710901 36 H 5.834907 6.773413 6.651666 7.313949 7.155903 37 C 7.265291 8.054100 7.214948 7.881553 7.869823 38 H 7.496935 8.172424 7.042791 7.739971 7.715899 39 H 7.532207 8.353148 7.345615 7.880453 8.103448 40 C 8.366884 9.194016 8.620507 9.331789 9.200610 41 H 8.375788 9.283572 8.962590 9.636060 9.519383 42 H 8.341547 9.118927 8.715230 9.520863 9.190415 43 C 9.766868 10.566845 9.728721 10.391885 10.384466 44 H 9.937131 10.654034 9.598849 10.282102 10.265276 45 H 9.967581 10.796962 9.826146 10.391250 10.562755 46 C 10.910332 11.735912 11.107203 11.807773 11.704537 47 H 11.873423 12.683472 11.896659 12.567171 12.538150 48 H 10.964725 11.853455 11.417133 12.091106 12.000649 49 H 10.935138 11.720773 11.219472 11.995653 11.736382 11 12 13 14 15 11 H 0.000000 12 C 2.793053 0.000000 13 H 3.108492 1.092434 0.000000 14 H 2.601986 1.090802 1.767318 0.000000 15 H 3.799222 1.087047 1.769829 1.777584 0.000000 16 C 3.597624 3.970441 4.808137 4.281544 4.194340 17 C 4.454018 4.337588 4.994283 4.971083 4.401220 18 H 5.131521 4.439466 5.150911 5.121248 4.231273 19 H 5.200272 5.400760 6.026868 6.001034 5.495784 20 C 3.315416 4.716371 5.411498 4.878020 5.225073 21 H 4.377938 5.751670 6.455760 5.938620 6.184878 22 H 3.011770 4.652493 5.150409 4.917241 5.292551 23 H 3.024522 4.778070 5.514036 4.691804 5.370414 24 C 4.771933 4.964031 5.936053 5.111344 4.980634 25 H 5.507672 5.936521 6.858531 6.129640 5.981836 26 H 4.677341 5.107212 6.125519 5.019060 5.198951 27 H 5.363939 4.979654 5.980049 5.201256 4.758495 28 O 2.519690 2.866043 3.844727 2.562779 3.271851 29 H 4.244901 3.246216 4.318596 2.920140 3.020044 30 C 4.782621 3.229776 4.266646 3.232270 2.672311 31 H 5.036168 2.975282 3.880710 2.966876 2.208822 32 O 4.289811 2.845005 3.832353 3.237934 2.394468 33 H 5.124968 4.663468 4.884746 5.587320 4.733304 34 C 6.189318 4.750149 5.766459 4.749048 4.096953 35 H 6.269731 5.270552 6.331352 5.255684 4.768664 36 H 6.807469 5.094654 6.028250 5.293483 4.288419 37 C 7.050246 5.584294 6.560117 5.352026 4.927787 38 H 6.716397 5.589243 6.586208 5.159997 5.112209 39 H 7.217466 5.421288 6.293147 5.195042 4.665820 40 C 8.471847 7.061382 8.038032 6.874472 6.360656 41 H 8.940107 7.304184 8.234754 7.267491 6.491910 42 H 8.540228 7.429299 8.460571 7.242654 6.819283 43 C 9.476354 8.070351 9.003175 7.745627 7.389251 44 H 9.227946 8.071152 9.019643 7.611796 7.510922 45 H 9.601336 7.958774 8.810958 7.638104 7.217723 46 C 10.878610 9.503282 10.446779 9.226419 8.791233 47 H 11.612048 10.242247 11.158369 9.893804 9.546139 48 H 11.287550 9.725119 10.637977 9.560415 8.926853 49 H 10.968289 9.816993 10.811810 9.538461 9.166273 16 17 18 19 20 16 C 0.000000 17 C 1.535639 0.000000 18 H 2.148322 1.091749 0.000000 19 H 2.131756 1.094749 1.760028 0.000000 20 C 1.540863 2.551043 3.472512 2.692291 0.000000 21 H 2.143124 2.858662 3.748016 2.570445 1.092054 22 H 2.214549 2.760616 3.807962 2.905514 1.087000 23 H 2.180447 3.492170 4.304421 3.733202 1.090524 24 C 1.529762 2.522677 2.644300 2.789138 2.483397 25 H 2.138598 2.784373 2.996661 2.604702 2.658343 26 H 2.176006 3.478538 3.653828 3.789781 2.740742 27 H 2.172363 2.727009 2.391019 3.114885 3.447009 28 O 2.374954 3.666236 3.980377 4.478591 2.883739 29 H 3.516198 4.502390 4.312458 5.389695 4.543731 30 C 3.593023 4.223696 3.792196 5.152578 4.882259 31 H 4.459204 4.953818 4.496205 5.957177 5.710621 32 O 2.588746 2.916881 2.494055 3.904337 4.014072 33 H 3.501904 2.153881 2.454341 2.500282 4.146784 34 C 4.369670 4.912919 4.273985 5.662290 5.716590 35 H 3.995255 4.644523 4.075263 5.231255 5.261466 36 H 4.757234 4.965047 4.135033 5.687597 6.220594 37 C 5.707498 6.396115 5.800388 7.151740 6.930179 38 H 5.702810 6.623862 6.188935 7.371966 6.744274 39 H 6.258867 6.852144 6.228975 7.702430 7.514396 40 C 6.747638 7.349977 6.657561 7.971518 7.980166 41 H 7.010428 7.390756 6.574622 7.994996 8.354353 42 H 6.516303 7.176600 6.533371 7.673728 7.666873 43 C 8.099118 8.796788 8.141719 9.444818 9.252594 44 H 8.092663 8.960486 8.419729 9.609354 9.111083 45 H 8.496861 9.134209 8.453044 9.868815 9.697885 46 C 9.219268 9.844861 9.132427 10.392657 10.377657 47 H 10.158246 10.839711 10.150480 11.413290 11.276797 48 H 9.459854 9.923640 9.120942 10.459395 10.713322 49 H 9.094124 9.760934 9.087933 10.211136 10.179576 21 22 23 24 25 21 H 0.000000 22 H 1.755255 0.000000 23 H 1.767633 1.771762 0.000000 24 C 2.604244 3.457987 2.788001 0.000000 25 H 2.309940 3.624438 3.096686 1.092553 0.000000 26 H 2.940590 3.788591 2.600027 1.090900 1.767572 27 H 3.610333 4.326309 3.794105 1.085985 1.771576 28 O 3.814429 3.404365 2.527120 2.861070 3.838732 29 H 5.306008 5.185272 4.317810 3.381532 4.459670 30 C 5.595516 5.476703 4.891613 3.474743 4.525527 31 H 6.511070 6.173651 5.705724 4.534548 5.589918 32 O 4.718120 4.494201 4.295924 2.856730 3.845741 33 H 4.506952 3.790619 5.115637 4.666818 4.891273 34 C 6.212509 6.472062 5.750638 3.722930 4.608390 35 H 5.600780 6.134522 5.292399 3.021028 3.784707 36 H 6.665885 6.912592 6.420857 4.182838 4.966912 37 C 7.453508 7.710111 6.783715 4.995125 5.867746 38 H 7.293818 7.550353 6.429294 4.982210 5.874640 39 H 8.138576 8.192965 7.383186 5.760103 6.696804 40 C 8.349718 8.840859 7.869859 5.789278 6.483407 41 H 8.697605 9.174587 8.377595 6.099399 6.746722 42 H 7.910136 8.603564 7.548757 5.367816 5.927977 43 C 9.656084 10.114885 9.025688 7.153284 7.859727 44 H 9.530236 9.990500 8.759498 7.141210 7.861816 45 H 10.194167 10.487657 9.484278 7.707011 8.496652 46 C 10.668409 11.289235 10.189363 8.135362 8.706872 47 H 11.596281 12.183965 11.024979 9.096334 9.690200 48 H 10.988529 11.597918 10.629464 8.405315 8.951224 49 H 10.369135 11.145427 9.981801 7.883984 8.344439 26 27 28 29 30 26 H 0.000000 27 H 1.776516 0.000000 28 O 2.552684 3.265877 0.000000 29 H 3.068762 3.157543 1.989905 0.000000 30 C 3.477603 2.951197 2.695296 1.109153 0.000000 31 H 4.541907 4.012263 3.328030 1.766167 1.104278 32 O 3.245788 2.407238 2.531268 2.033463 1.388123 33 H 5.588040 4.737208 5.175063 5.995860 5.551914 34 C 3.707067 2.904593 3.877077 2.169713 1.536544 35 H 2.958215 2.203292 3.828384 2.488278 2.164398 36 H 4.411235 3.206346 4.647208 3.071186 2.158476 37 C 4.725856 4.277809 4.747222 2.811560 2.549191 38 H 4.486289 4.468832 4.409915 2.583516 2.774405 39 H 5.550849 5.039225 5.133479 3.145335 2.768048 40 C 5.543016 4.977949 6.077207 4.235500 3.927535 41 H 6.040394 5.163515 6.600736 4.765002 4.214422 42 H 5.077053 4.604960 6.054302 4.413908 4.217475 43 C 6.773237 6.419276 7.144203 5.266784 5.115432 44 H 6.605433 6.545069 6.921900 5.146092 5.228631 45 H 7.372385 6.950155 7.406354 5.452220 5.228267 46 C 7.793105 7.358443 8.480901 6.655165 6.450445 47 H 8.688185 8.359042 9.261555 7.425579 7.291671 48 H 8.198251 7.532939 8.904898 7.044407 6.671954 49 H 7.509123 7.156142 8.502037 6.807402 6.671004 31 32 33 34 35 31 H 0.000000 32 O 2.054046 0.000000 33 H 5.952327 4.170604 0.000000 34 C 2.169549 2.442936 6.405398 0.000000 35 H 3.072173 2.728593 6.392164 1.094447 0.000000 36 H 2.546747 2.670670 6.232927 1.096485 1.759364 37 C 2.734362 3.788757 7.876243 1.533498 2.161768 38 H 3.030949 4.083941 8.226261 2.160983 2.510866 39 H 2.495037 4.044759 8.103404 2.162227 3.065838 40 C 4.179626 5.003250 8.892064 2.562949 2.796716 41 H 4.391858 5.123753 8.775202 2.789494 3.118736 42 H 4.716650 5.152771 8.885954 2.786280 2.571663 43 C 5.182723 6.326445 10.328961 3.937798 4.226838 44 H 5.342772 6.504570 10.594999 4.219310 4.412858 45 H 5.061011 6.483487 10.503936 4.222951 4.753322 46 C 6.586568 7.562301 11.407527 5.122530 5.245639 47 H 7.344560 8.472186 12.397389 6.050864 6.222022 48 H 6.762962 7.688195 11.364741 5.285019 5.470780 49 H 6.976902 7.704630 11.447782 5.280596 5.173710 36 37 38 39 40 36 H 0.000000 37 C 2.162359 0.000000 38 H 3.066172 1.097801 0.000000 39 H 2.513827 1.097650 1.755470 0.000000 40 C 2.794806 1.533027 2.158865 2.158144 0.000000 41 H 2.572158 2.159874 3.063667 2.509086 1.097872 42 H 3.111203 2.159844 2.511951 3.063068 1.097824 43 C 4.227527 2.566290 2.789591 2.791313 1.533078 44 H 4.751179 2.789362 2.562838 3.108039 2.157930 45 H 4.418476 2.791273 3.107232 2.566860 2.158305 46 C 5.245800 3.934875 4.217848 4.219739 2.559605 47 H 6.223611 4.743675 4.896231 4.899399 3.510641 48 H 5.178015 4.258390 4.779330 4.444222 2.828094 49 H 5.465080 4.256109 4.441399 4.779001 2.826427 41 42 43 44 45 41 H 0.000000 42 H 1.755385 0.000000 43 C 2.158582 2.158400 0.000000 44 H 3.061757 2.509453 1.096916 0.000000 45 H 2.508870 3.061869 1.096899 1.753922 0.000000 46 C 2.783087 2.781293 1.531695 2.160220 2.160249 47 H 3.787787 3.785638 2.183348 2.501841 2.502831 48 H 2.605858 3.143516 2.180272 3.077918 2.524349 49 H 3.143743 2.602091 2.180115 2.525104 3.077853 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094837 1.767176 0.000000 49 H 1.094832 1.767238 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8261669 0.1658655 0.1565564 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9836268953 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603413788 A.U. after 9 cycles Convg = 0.8343D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003476 0.000002822 -0.000315038 2 6 -0.000024643 -0.000054656 -0.000040888 3 6 0.000135038 0.000025412 0.000054807 4 1 -0.000125710 -0.000051522 -0.000032755 5 1 -0.000004701 -0.000000558 -0.000005054 6 6 -0.000038980 -0.000006616 0.000007510 7 1 -0.000002446 -0.000009148 -0.000001938 8 6 -0.000024752 0.000008214 0.000052848 9 1 0.000005571 -0.000001573 -0.000003105 10 1 -0.000005454 -0.000000370 -0.000003845 11 1 -0.000001489 -0.000000047 -0.000003530 12 6 -0.000101010 0.000190209 -0.000036287 13 1 0.000001954 -0.000009890 -0.000006965 14 1 -0.000001416 0.000001639 -0.000004146 15 1 0.000103433 -0.000242099 0.000134485 16 6 -0.000063502 -0.000057998 -0.000005156 17 6 0.000094668 0.000022257 0.000034557 18 1 -0.000070032 0.000028103 -0.000021994 19 1 -0.000000981 -0.000008022 -0.000001689 20 6 -0.000021246 0.000011276 0.000017869 21 1 0.000005000 -0.000001439 0.000002790 22 1 0.000006616 -0.000000561 0.000001456 23 1 0.000007255 0.000003199 -0.000002894 24 6 -0.000022656 0.000019171 0.000015878 25 1 0.000007253 0.000003638 0.000003975 26 1 0.000010068 -0.000005066 -0.000008590 27 1 -0.000075682 -0.000011646 0.000010175 28 8 0.000114976 0.000041308 0.000014594 29 1 0.000011877 0.000067624 0.000210357 30 6 -0.000054907 0.000077074 -0.000030618 31 1 0.000021395 -0.000046789 -0.000071699 32 8 0.000135381 -0.000053673 0.000095893 33 1 0.000003464 0.000000943 -0.000001168 34 6 -0.000060727 0.000035579 -0.000049091 35 1 0.000008813 0.000001438 -0.000000528 36 1 0.000002410 0.000011003 0.000005259 37 6 0.000039793 -0.000007637 -0.000011503 38 1 -0.000001578 0.000008223 0.000002024 39 1 -0.000005532 -0.000000615 -0.000002299 40 6 -0.000005806 0.000008037 0.000001186 41 1 0.000002586 0.000004474 -0.000002322 42 1 -0.000005100 -0.000005058 -0.000002264 43 6 0.000000171 -0.000011578 0.000006291 44 1 -0.000001163 0.000003261 -0.000000533 45 1 0.000001087 0.000004441 -0.000000709 46 6 -0.000004227 0.000004184 -0.000004738 47 1 -0.000000471 0.000001793 -0.000000237 48 1 0.000002174 0.000001153 -0.000000600 49 1 -0.000000249 0.000000087 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315038 RMS 0.000054801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115524 RMS 0.000017348 Search for a local minimum. Step number 21 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -5.98D-06 DEPred=-2.36D-06 R= 2.53D+00 SS= 1.41D+00 RLast= 4.70D-02 DXNew= 3.8262D+00 1.4091D-01 Trust test= 2.53D+00 RLast= 4.70D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00052 0.00147 0.00220 0.00235 0.00248 Eigenvalues --- 0.00287 0.00329 0.00347 0.00419 0.00494 Eigenvalues --- 0.00723 0.00784 0.00983 0.01171 0.01370 Eigenvalues --- 0.01579 0.01987 0.02192 0.02387 0.02531 Eigenvalues --- 0.02645 0.02900 0.03052 0.03127 0.03285 Eigenvalues --- 0.03392 0.03431 0.03440 0.03446 0.03524 Eigenvalues --- 0.03864 0.04164 0.04218 0.04310 0.04462 Eigenvalues --- 0.04612 0.04765 0.04792 0.04797 0.04821 Eigenvalues --- 0.04943 0.05012 0.05145 0.05155 0.05227 Eigenvalues --- 0.05421 0.05449 0.05491 0.05637 0.05776 Eigenvalues --- 0.05782 0.05955 0.05979 0.06129 0.06306 Eigenvalues --- 0.06415 0.06992 0.07320 0.07423 0.07661 Eigenvalues --- 0.08023 0.08334 0.08440 0.08476 0.08525 Eigenvalues --- 0.08770 0.09011 0.09402 0.09826 0.10149 Eigenvalues --- 0.10645 0.11128 0.11285 0.11409 0.12192 Eigenvalues --- 0.12283 0.12314 0.12347 0.14227 0.14680 Eigenvalues --- 0.15990 0.15999 0.16000 0.16002 0.16003 Eigenvalues --- 0.16009 0.16053 0.16103 0.16165 0.16764 Eigenvalues --- 0.20056 0.21655 0.21907 0.21927 0.22075 Eigenvalues --- 0.22288 0.23135 0.23819 0.24114 0.25404 Eigenvalues --- 0.26238 0.26778 0.27267 0.27800 0.27898 Eigenvalues --- 0.28099 0.28483 0.28884 0.29158 0.29272 Eigenvalues --- 0.29298 0.29959 0.30881 0.31865 0.32975 Eigenvalues --- 0.33371 0.33925 0.33982 0.34030 0.34033 Eigenvalues --- 0.34066 0.34132 0.34145 0.34260 0.34260 Eigenvalues --- 0.34303 0.34358 0.34373 0.34385 0.34544 Eigenvalues --- 0.34622 0.34628 0.34742 0.34787 0.34924 Eigenvalues --- 0.34937 0.34969 0.35369 0.35450 0.36400 Eigenvalues --- 0.773461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.27121555D-07. DIIS coeffs: 1.93867 -1.05050 -0.09337 0.30163 -0.09643 Iteration 1 RMS(Cart)= 0.00180030 RMS(Int)= 0.00001739 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00001702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97794 -0.00002 0.00017 -0.00015 0.00001 2.97795 R2 2.97567 -0.00003 -0.00026 -0.00010 -0.00039 2.97528 R3 2.35799 -0.00008 0.00009 -0.00016 -0.00008 2.35791 R4 4.59054 0.00000 0.00162 -0.00020 0.00141 4.59194 R5 4.95432 0.00002 0.00078 0.00089 0.00167 4.95599 R6 3.44427 0.00005 -0.00003 0.00200 0.00195 3.44622 R7 2.90283 0.00004 0.00027 -0.00009 0.00020 2.90303 R8 2.91157 -0.00005 0.00005 -0.00014 -0.00008 2.91149 R9 2.89273 -0.00002 0.00036 -0.00024 0.00017 2.89290 R10 2.06296 0.00001 0.00006 -0.00009 -0.00003 2.06293 R11 2.06892 0.00000 0.00001 -0.00003 -0.00002 2.06890 R12 2.89052 0.00000 0.00022 -0.00016 0.00009 2.89061 R13 4.74123 -0.00005 -0.00442 -0.00149 -0.00594 4.73529 R14 2.06798 0.00000 0.00001 -0.00002 -0.00001 2.06797 R15 2.89073 0.00001 0.00009 -0.00012 0.00000 2.89073 R16 2.06715 0.00000 0.00000 0.00000 0.00000 2.06715 R17 2.06367 0.00000 0.00000 -0.00001 -0.00001 2.06366 R18 2.05428 0.00000 -0.00003 -0.00001 -0.00005 2.05424 R19 2.06084 0.00000 -0.00002 0.00004 0.00002 2.06086 R20 2.06440 0.00001 0.00002 0.00003 0.00005 2.06445 R21 2.06132 0.00000 0.00004 -0.00003 0.00000 2.06132 R22 2.05422 0.00004 0.00020 0.00001 0.00023 2.05445 R23 5.04994 0.00006 0.00832 0.00255 0.01082 5.06075 R24 4.52489 0.00004 0.00608 0.00159 0.00767 4.53256 R25 2.90194 0.00006 0.00018 -0.00009 0.00012 2.90206 R26 2.91181 -0.00001 -0.00006 0.00002 -0.00004 2.91177 R27 2.89083 0.00003 0.00047 -0.00020 0.00031 2.89115 R28 2.06311 0.00002 -0.00016 0.00000 -0.00017 2.06294 R29 2.06877 -0.00001 -0.00004 -0.00002 -0.00006 2.06872 R30 4.71308 -0.00001 -0.00271 -0.00051 -0.00324 4.70984 R31 2.06368 0.00000 0.00000 -0.00002 -0.00001 2.06367 R32 2.05413 0.00000 -0.00005 0.00004 -0.00001 2.05412 R33 2.06079 0.00000 -0.00004 0.00002 -0.00002 2.06077 R34 2.06463 0.00000 0.00005 -0.00002 0.00003 2.06465 R35 2.06150 0.00000 -0.00001 -0.00003 -0.00005 2.06146 R36 2.05221 0.00001 0.00013 0.00001 0.00015 2.05237 R37 4.54902 0.00001 0.00617 0.00031 0.00646 4.55548 R38 3.76037 0.00007 0.00286 -0.00096 0.00190 3.76227 R39 5.09337 -0.00001 0.00196 -0.00029 0.00166 5.09503 R40 4.78340 -0.00002 0.00089 0.00073 0.00163 4.78504 R41 2.09599 -0.00012 0.00002 -0.00018 -0.00017 2.09583 R42 2.08678 0.00002 0.00005 0.00001 0.00006 2.08684 R43 2.62317 -0.00002 0.00040 -0.00041 0.00005 2.62322 R44 2.90365 0.00001 -0.00024 0.00007 -0.00017 2.90348 R45 2.06821 0.00000 0.00009 -0.00004 0.00004 2.06825 R46 2.07206 0.00001 0.00001 0.00000 0.00001 2.07207 R47 2.89789 -0.00002 0.00001 -0.00009 -0.00007 2.89782 R48 2.07454 0.00000 -0.00002 0.00001 -0.00001 2.07453 R49 2.07426 0.00000 -0.00002 0.00001 -0.00001 2.07425 R50 2.89700 0.00001 0.00002 -0.00002 0.00000 2.89700 R51 2.07468 0.00000 -0.00002 0.00002 0.00000 2.07467 R52 2.07459 0.00000 0.00000 -0.00001 -0.00001 2.07458 R53 2.89710 0.00000 0.00000 0.00002 0.00002 2.89712 R54 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07286 R55 2.07284 0.00000 0.00002 -0.00002 0.00000 2.07284 R56 2.89448 0.00000 0.00002 -0.00002 0.00000 2.89448 R57 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R58 2.06894 0.00000 -0.00002 0.00001 0.00000 2.06894 R59 2.06893 0.00000 0.00002 -0.00001 0.00000 2.06893 A1 2.06489 0.00002 -0.00008 0.00030 0.00025 2.06514 A2 1.99086 0.00000 0.00002 0.00018 0.00019 1.99105 A3 2.04534 -0.00001 -0.00023 0.00002 -0.00022 2.04512 A4 1.90130 -0.00001 -0.00046 -0.00021 -0.00068 1.90062 A5 1.72541 -0.00002 -0.00084 -0.00032 -0.00117 1.72424 A6 1.99121 0.00000 -0.00030 0.00028 -0.00003 1.99118 A7 2.11839 -0.00002 0.00026 -0.00054 -0.00030 2.11810 A8 2.01617 -0.00002 0.00049 -0.00040 0.00007 2.01624 A9 1.72825 0.00000 0.00083 -0.00019 0.00063 1.72888 A10 0.95869 -0.00003 -0.00012 -0.00025 -0.00035 0.95834 A11 1.91558 0.00001 -0.00022 -0.00007 -0.00029 1.91529 A12 1.88608 -0.00002 -0.00001 -0.00013 -0.00014 1.88593 A13 1.88997 0.00001 0.00012 0.00005 0.00014 1.89012 A14 1.95595 0.00002 0.00004 0.00020 0.00024 1.95619 A15 1.93050 -0.00002 0.00034 -0.00003 0.00034 1.93084 A16 1.88394 0.00001 -0.00027 -0.00003 -0.00030 1.88364 A17 1.89305 -0.00003 -0.00033 -0.00029 -0.00061 1.89244 A18 1.86894 0.00001 0.00004 0.00012 0.00016 1.86910 A19 1.99482 -0.00001 -0.00004 0.00000 -0.00005 1.99477 A20 1.87155 0.00001 0.00014 0.00022 0.00036 1.87190 A21 1.90491 0.00001 -0.00014 0.00002 -0.00012 1.90479 A22 1.92634 0.00001 0.00033 -0.00006 0.00029 1.92662 A23 1.76557 0.00002 0.00094 0.00074 0.00166 1.76723 A24 1.93517 -0.00001 0.00007 -0.00004 0.00004 1.93521 A25 1.93014 0.00000 -0.00026 0.00013 -0.00014 1.93000 A26 1.90569 0.00000 -0.00002 0.00000 -0.00002 1.90567 A27 1.93447 0.00001 0.00008 -0.00001 0.00007 1.93454 A28 1.84982 0.00000 0.00006 -0.00003 0.00003 1.84985 A29 1.90653 -0.00001 0.00009 -0.00006 0.00003 1.90656 A30 1.88138 0.00000 0.00005 0.00004 0.00009 1.88147 A31 1.98392 0.00000 0.00003 -0.00002 0.00001 1.98393 A32 1.93360 0.00000 -0.00006 0.00004 -0.00002 1.93358 A33 1.87345 0.00000 -0.00011 0.00004 -0.00006 1.87339 A34 1.88719 0.00000 0.00000 0.00003 0.00003 1.88722 A35 1.90099 0.00000 0.00007 -0.00012 -0.00004 1.90095 A36 1.88594 -0.00001 0.00007 -0.00024 -0.00015 1.88579 A37 1.94038 -0.00002 -0.00022 -0.00012 -0.00035 1.94002 A38 1.94444 0.00005 0.00115 0.00044 0.00157 1.94601 A39 1.88658 0.00001 -0.00032 0.00000 -0.00033 1.88625 A40 1.89528 -0.00004 -0.00064 -0.00007 -0.00071 1.89457 A41 1.90964 0.00001 -0.00008 -0.00002 -0.00010 1.90955 A42 1.94220 -0.00007 -0.00504 -0.00154 -0.00658 1.93562 A43 1.79924 -0.00007 -0.00403 -0.00089 -0.00494 1.79430 A44 1.91325 0.00000 -0.00009 -0.00006 -0.00015 1.91310 A45 1.88557 0.00000 0.00031 0.00000 0.00032 1.88589 A46 1.89061 0.00001 -0.00038 0.00022 -0.00019 1.89042 A47 1.95536 0.00000 0.00018 0.00000 0.00017 1.95553 A48 1.93317 0.00000 0.00014 -0.00011 0.00007 1.93324 A49 1.88407 0.00000 -0.00019 -0.00003 -0.00022 1.88385 A50 1.99170 0.00000 -0.00009 0.00001 -0.00008 1.99162 A51 1.90676 0.00001 0.00008 0.00004 0.00012 1.90687 A52 1.92704 0.00001 0.00054 -0.00014 0.00041 1.92744 A53 1.89407 -0.00001 -0.00103 -0.00011 -0.00112 1.89295 A54 1.86896 0.00000 0.00018 0.00006 0.00023 1.86920 A55 1.87119 0.00000 0.00032 0.00014 0.00046 1.87165 A56 1.77343 0.00001 0.00161 0.00038 0.00197 1.77540 A57 1.88064 0.00000 -0.00023 0.00008 -0.00015 1.88049 A58 1.98507 -0.00001 -0.00003 -0.00002 -0.00005 1.98502 A59 1.93301 0.00001 0.00001 0.00013 0.00014 1.93315 A60 1.87307 0.00000 -0.00003 -0.00004 -0.00007 1.87301 A61 1.88791 0.00000 0.00015 -0.00009 0.00006 1.88796 A62 1.90084 0.00000 0.00013 -0.00008 0.00006 1.90089 A63 1.88710 0.00000 0.00021 -0.00024 -0.00002 1.88708 A64 1.94010 -0.00002 -0.00012 -0.00018 -0.00032 1.93978 A65 1.94019 0.00000 0.00063 0.00023 0.00088 1.94107 A66 1.88670 0.00001 -0.00009 0.00004 -0.00005 1.88666 A67 1.89924 0.00000 -0.00067 0.00017 -0.00052 1.89872 A68 1.90919 0.00001 0.00000 -0.00002 -0.00001 1.90918 A69 1.79977 0.00000 -0.00179 0.00031 -0.00150 1.79827 A70 0.90380 -0.00003 -0.00013 -0.00023 -0.00034 0.90345 A71 1.12107 0.00002 0.00057 0.00005 0.00062 1.12168 A72 2.03421 -0.00002 -0.00104 0.00012 -0.00091 2.03329 A73 2.32172 -0.00002 0.00007 -0.00003 0.00001 2.32173 A74 1.31097 0.00001 0.00060 0.00008 0.00068 1.31165 A75 1.69752 0.00002 0.00103 0.00030 0.00131 1.69883 A76 0.93981 -0.00003 -0.00125 0.00022 -0.00102 0.93879 A77 2.66122 0.00001 -0.00118 0.00020 -0.00097 2.66026 A78 2.02126 -0.00002 -0.00133 -0.00011 -0.00144 2.01982 A79 2.28192 -0.00002 0.00044 -0.00023 0.00020 2.28212 A80 1.84771 -0.00001 -0.00109 0.00025 -0.00085 1.84686 A81 1.89395 0.00001 0.00025 -0.00006 0.00019 1.89415 A82 1.90451 -0.00002 0.00010 -0.00043 -0.00032 1.90419 A83 1.92829 -0.00002 -0.00054 0.00005 -0.00049 1.92780 A84 1.90918 0.00004 0.00099 0.00007 0.00108 1.91026 A85 1.97561 0.00001 0.00019 0.00012 0.00029 1.97590 A86 1.41474 0.00001 0.00070 -0.00020 0.00052 1.41526 A87 1.44072 0.00002 0.00093 -0.00008 0.00084 1.44156 A88 1.41605 0.00000 -0.00030 -0.00025 -0.00053 1.41552 A89 1.43290 0.00000 -0.00079 -0.00033 -0.00112 1.43178 A90 1.01648 -0.00001 -0.00038 -0.00043 -0.00077 1.01571 A91 1.08564 0.00001 0.00016 0.00020 0.00037 1.08601 A92 2.09272 0.00002 -0.00048 0.00012 -0.00030 2.09242 A93 1.82674 -0.00001 0.00060 -0.00024 0.00037 1.82711 A94 2.46971 0.00001 0.00075 0.00034 0.00109 2.47080 A95 2.09226 0.00001 -0.00021 -0.00024 -0.00041 2.09185 A96 2.87307 0.00002 0.00025 -0.00041 -0.00021 2.87287 A97 1.45207 0.00002 0.00119 0.00005 0.00122 1.45330 A98 1.01865 0.00001 -0.00069 -0.00003 -0.00067 1.01798 A99 1.82832 -0.00001 -0.00055 -0.00027 -0.00081 1.82751 A100 2.69118 -0.00002 -0.00107 -0.00023 -0.00131 2.68987 A101 1.44441 -0.00001 -0.00063 -0.00035 -0.00100 1.44341 A102 1.71916 -0.00003 -0.00032 -0.00040 -0.00078 1.71838 A103 1.91212 0.00000 -0.00018 -0.00002 -0.00020 1.91193 A104 1.90201 0.00002 0.00016 0.00005 0.00022 1.90223 A105 1.95945 -0.00005 -0.00022 -0.00004 -0.00026 1.95919 A106 1.86469 -0.00001 -0.00008 0.00002 -0.00006 1.86463 A107 1.91219 0.00002 0.00027 -0.00001 0.00026 1.91245 A108 1.91093 0.00001 0.00005 0.00000 0.00005 1.91098 A109 1.90772 0.00000 0.00013 -0.00010 0.00003 1.90775 A110 1.90956 -0.00001 -0.00028 0.00013 -0.00015 1.90942 A111 1.97911 0.00002 0.00016 0.00003 0.00018 1.97930 A112 1.85324 0.00000 0.00003 -0.00002 0.00001 1.85325 A113 1.90540 -0.00001 0.00002 -0.00012 -0.00009 1.90531 A114 1.90458 0.00000 -0.00007 0.00007 0.00000 1.90457 A115 1.90670 0.00000 -0.00003 0.00006 0.00003 1.90674 A116 1.90671 0.00000 0.00005 -0.00004 0.00001 1.90672 A117 1.98351 -0.00001 -0.00001 -0.00007 -0.00009 1.98342 A118 1.85281 0.00000 0.00003 0.00000 0.00003 1.85284 A119 1.90489 0.00000 -0.00005 0.00005 -0.00001 1.90488 A120 1.90469 0.00000 0.00002 0.00001 0.00003 1.90472 A121 1.90496 0.00000 0.00003 -0.00003 0.00001 1.90497 A122 1.90549 0.00000 -0.00006 0.00004 -0.00002 1.90547 A123 1.97688 0.00000 0.00000 0.00000 0.00000 1.97689 A124 1.85287 0.00000 0.00002 0.00000 0.00002 1.85289 A125 1.90973 0.00000 0.00002 -0.00005 -0.00003 1.90970 A126 1.90979 0.00000 -0.00001 0.00004 0.00002 1.90981 A127 1.94489 0.00000 0.00002 -0.00002 0.00000 1.94489 A128 1.93952 0.00000 -0.00004 0.00001 -0.00003 1.93949 A129 1.93931 0.00000 0.00003 -0.00001 0.00002 1.93932 A130 1.87955 0.00000 0.00004 -0.00001 0.00003 1.87957 A131 1.87965 0.00000 -0.00006 0.00003 -0.00002 1.87963 A132 1.87798 0.00000 0.00000 0.00001 0.00001 1.87798 D1 0.75305 -0.00001 0.00051 -0.00029 0.00021 0.75326 D2 -1.38466 -0.00002 0.00061 -0.00042 0.00019 -1.38447 D3 2.86204 -0.00002 0.00087 -0.00033 0.00054 2.86257 D4 -3.11383 0.00001 -0.00008 0.00081 0.00072 -3.11310 D5 1.03165 0.00000 0.00002 0.00069 0.00070 1.03236 D6 -1.00484 0.00000 0.00028 0.00077 0.00105 -1.00379 D7 -2.04491 0.00004 0.00060 0.00048 0.00107 -2.04384 D8 2.10057 0.00002 0.00070 0.00036 0.00105 2.10162 D9 0.06408 0.00002 0.00096 0.00044 0.00140 0.06548 D10 -1.59612 0.00001 0.00035 0.00025 0.00059 -1.59553 D11 2.54936 -0.00001 0.00045 0.00012 0.00057 2.54993 D12 0.51287 -0.00001 0.00071 0.00021 0.00092 0.51379 D13 -1.08514 0.00000 0.00007 0.00003 0.00010 -1.08504 D14 3.06034 -0.00002 0.00016 -0.00010 0.00008 3.06042 D15 1.02385 -0.00002 0.00043 -0.00002 0.00043 1.02428 D16 -0.76001 0.00001 -0.00058 0.00033 -0.00024 -0.76025 D17 1.37522 0.00002 -0.00022 0.00029 0.00007 1.37529 D18 -2.87125 0.00002 -0.00048 0.00037 -0.00012 -2.87137 D19 3.10701 -0.00001 -0.00012 -0.00073 -0.00084 3.10616 D20 -1.04095 -0.00001 0.00024 -0.00077 -0.00053 -1.04148 D21 0.99576 0.00000 -0.00002 -0.00069 -0.00072 0.99504 D22 2.02294 -0.00003 -0.00078 -0.00035 -0.00112 2.02182 D23 -2.12502 -0.00003 -0.00041 -0.00039 -0.00080 -2.12582 D24 -0.08830 -0.00003 -0.00067 -0.00031 -0.00100 -0.08930 D25 1.53906 0.00000 -0.00085 -0.00013 -0.00097 1.53810 D26 -2.60890 0.00000 -0.00048 -0.00017 -0.00065 -2.60955 D27 -0.57218 0.00001 -0.00074 -0.00009 -0.00084 -0.57302 D28 1.07654 0.00000 -0.00110 -0.00006 -0.00117 1.07537 D29 -3.07142 0.00000 -0.00074 -0.00010 -0.00085 -3.07227 D30 -1.03470 0.00000 -0.00099 -0.00002 -0.00104 -1.03575 D31 -0.06286 0.00001 0.00018 0.00009 0.00025 -0.06261 D32 -0.29347 -0.00001 -0.00121 -0.00055 -0.00176 -0.29523 D33 2.61968 0.00003 -0.00100 0.00043 -0.00058 2.61910 D34 -2.43651 0.00000 0.00029 0.00026 0.00051 -2.43599 D35 -2.66711 -0.00002 -0.00110 -0.00038 -0.00150 -2.66861 D36 0.24604 0.00002 -0.00089 0.00061 -0.00031 0.24572 D37 0.50348 0.00000 0.00050 0.00002 0.00053 0.50401 D38 -0.52422 0.00001 0.00103 0.00044 0.00143 -0.52278 D39 1.60386 0.00001 0.00063 0.00027 0.00092 1.60478 D40 2.63447 0.00002 0.00003 0.00029 0.00038 2.63485 D41 -1.60334 -0.00002 0.00059 -0.00015 0.00042 -1.60292 D42 -2.63103 -0.00001 0.00111 0.00026 0.00132 -2.62971 D43 -0.50295 0.00000 0.00072 0.00009 0.00080 -0.50215 D44 0.52766 0.00000 0.00011 0.00011 0.00027 0.52793 D45 2.54734 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0.00001 0.00258 -0.00027 0.00230 -3.04528 D190 1.20112 0.00001 0.00268 -0.00030 0.00237 1.20348 D191 -0.91891 0.00001 0.00265 -0.00032 0.00232 -0.91659 D192 1.07719 0.00000 0.00240 -0.00046 0.00192 1.07911 D193 -0.95729 0.00000 0.00250 -0.00050 0.00199 -0.95531 D194 -3.07732 0.00001 0.00247 -0.00051 0.00194 -3.07538 D195 -1.02008 0.00001 0.00117 0.00053 0.00170 -1.01838 D196 1.00245 0.00001 0.00112 0.00053 0.00165 1.00410 D197 3.13292 0.00001 0.00093 0.00074 0.00167 3.13459 D198 1.10856 0.00000 0.00098 0.00048 0.00146 1.11002 D199 3.13109 0.00000 0.00094 0.00047 0.00141 3.13249 D200 -1.02163 0.00000 0.00075 0.00068 0.00142 -1.02020 D201 -3.13499 0.00000 0.00107 0.00049 0.00156 -3.13343 D202 -1.11247 0.00000 0.00103 0.00049 0.00151 -1.11096 D203 1.01800 0.00001 0.00084 0.00070 0.00153 1.01953 D204 -1.01354 0.00001 -0.00003 0.00095 0.00092 -1.01262 D205 1.00631 0.00001 0.00002 0.00097 0.00099 1.00730 D206 3.13785 0.00001 0.00007 0.00090 0.00097 3.13882 D207 3.13817 0.00000 -0.00032 0.00114 0.00082 3.13899 D208 -1.12516 0.00000 -0.00028 0.00116 0.00088 -1.12428 D209 1.00638 0.00000 -0.00022 0.00109 0.00087 1.00724 D210 1.11971 0.00001 -0.00034 0.00120 0.00086 1.12057 D211 3.13956 0.00001 -0.00029 0.00121 0.00092 3.14048 D212 -1.01208 0.00001 -0.00024 0.00114 0.00090 -1.01118 D213 -1.00750 0.00000 -0.00055 0.00079 0.00024 -1.00727 D214 1.01078 0.00000 -0.00055 0.00080 0.00025 1.01104 D215 -3.13973 0.00000 -0.00060 0.00087 0.00027 -3.13945 D216 -3.14030 0.00000 -0.00047 0.00073 0.00026 -3.14004 D217 -1.12201 0.00000 -0.00046 0.00074 0.00027 -1.12174 D218 1.01066 0.00000 -0.00052 0.00081 0.00029 1.01096 D219 1.12516 0.00000 -0.00049 0.00070 0.00021 1.12536 D220 -3.13974 0.00000 -0.00048 0.00070 0.00022 -3.13952 D221 -1.00707 0.00000 -0.00054 0.00078 0.00024 -1.00682 D222 3.13991 0.00000 0.00061 -0.00023 0.00038 3.14029 D223 -1.04697 0.00000 0.00065 -0.00025 0.00040 -1.04657 D224 1.04361 0.00000 0.00065 -0.00025 0.00040 1.04401 D225 1.01034 0.00000 0.00055 -0.00016 0.00039 1.01074 D226 3.10665 0.00000 0.00059 -0.00018 0.00041 3.10706 D227 -1.08595 0.00000 0.00059 -0.00018 0.00041 -1.08554 D228 -1.01300 0.00000 0.00053 -0.00015 0.00038 -1.01263 D229 1.08331 0.00000 0.00057 -0.00018 0.00039 1.08370 D230 -3.10930 0.00000 0.00056 -0.00017 0.00039 -3.10891 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013584 0.001800 NO RMS Displacement 0.001801 0.001200 NO Predicted change in Energy=-1.968825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455632 -0.023694 -0.332984 2 6 0 2.590721 -1.116795 -0.325854 3 6 0 3.771071 -0.633468 0.530376 4 1 0 3.478387 -0.682852 1.580905 5 1 0 4.587106 -1.349051 0.386680 6 6 0 4.243324 0.785184 0.207559 7 1 0 4.661970 0.836577 -0.802213 8 6 0 3.005241 -1.384307 -1.785426 9 1 0 3.615269 -2.289980 -1.798576 10 1 0 3.600016 -0.586729 -2.223379 11 1 0 2.128886 -1.556325 -2.411308 12 6 0 2.006616 -2.412432 0.243061 13 1 0 2.761565 -3.195907 0.144630 14 1 0 1.121741 -2.723223 -0.313947 15 1 0 1.752787 -2.306880 1.294900 16 6 0 1.872404 1.484887 -0.504388 17 6 0 3.096809 1.784276 0.372869 18 1 0 2.778836 1.797822 1.417108 19 1 0 3.432312 2.795856 0.122772 20 6 0 2.156074 1.735175 -1.998070 21 1 0 2.225900 2.814729 -2.147245 22 1 0 3.089554 1.299576 -2.345090 23 1 0 1.339448 1.358703 -2.615007 24 6 0 0.685957 2.360669 -0.096920 25 1 0 0.936892 3.399635 -0.323379 26 1 0 -0.209551 2.097535 -0.661578 27 1 0 0.480350 2.274163 0.965991 28 8 0 0.440321 -0.348337 -0.981548 29 1 0 -0.686526 -0.641816 0.633323 30 6 0 -0.213014 -0.519121 1.628692 31 1 0 -0.170029 -1.531207 2.068383 32 8 0 1.067229 -0.013573 1.448806 33 1 0 5.057908 1.055935 0.885598 34 6 0 -1.102196 0.380334 2.501060 35 1 0 -1.225922 1.353725 2.016226 36 1 0 -0.596199 0.563435 3.456429 37 6 0 -2.479026 -0.242212 2.762359 38 1 0 -2.979393 -0.431938 1.803825 39 1 0 -2.351370 -1.222179 3.240061 40 6 0 -3.385128 0.629742 3.639200 41 1 0 -2.887093 0.818108 4.599303 42 1 0 -3.513259 1.610941 3.163766 43 6 0 -4.764617 0.014133 3.900726 44 1 0 -5.261651 -0.175576 2.941464 45 1 0 -4.637462 -0.965405 4.377722 46 6 0 -5.663741 0.893546 4.774966 47 1 0 -6.639122 0.427238 4.941203 48 1 0 -5.208873 1.071829 5.754747 49 1 0 -5.836308 1.868524 4.307745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575864 0.000000 3 C 2.545284 1.536217 0.000000 4 H 2.861643 2.147554 1.091656 0.000000 5 H 3.475719 2.132417 1.094816 1.760470 0.000000 6 C 2.952575 2.575491 1.529643 2.150893 2.169155 7 H 3.352736 2.886634 2.174978 3.064113 2.489185 8 C 2.522328 1.540694 2.552096 3.471036 2.687300 9 H 3.456595 2.143589 2.862224 3.744662 2.570050 10 H 2.913585 2.213650 2.759458 3.807441 2.892730 11 H 2.668644 2.180733 3.493128 4.303705 3.730221 12 C 2.518230 1.530856 2.522016 2.635789 2.794698 13 H 3.463598 2.138516 2.781007 2.981973 2.608077 14 H 2.720167 2.176845 3.478349 3.647926 3.793150 15 H 2.819795 2.178366 2.730984 2.386830 3.126606 16 C 1.574451 2.704922 3.027062 3.409798 4.024279 17 C 2.541740 3.026640 2.514940 2.773387 3.469714 18 H 2.851597 3.401219 2.771640 2.582623 3.772854 19 H 3.473447 4.027205 3.470038 3.772226 4.310853 20 C 2.521259 3.334509 3.822528 4.517126 4.594496 21 H 3.455647 4.348269 4.631120 5.263165 5.416008 22 H 2.910208 3.188259 3.531208 4.415275 4.089066 23 H 2.670608 3.596386 4.446906 5.133097 5.185493 24 C 2.516608 3.971561 4.344685 4.458227 5.405078 25 H 3.462422 4.809709 5.002738 5.172253 6.031441 26 H 2.716693 4.276231 4.972372 5.134216 5.998810 27 H 2.814011 4.197752 4.412813 4.255617 5.507152 28 O 1.247752 2.375853 3.668938 3.988472 4.479877 29 H 2.429952 3.447603 4.458793 4.271544 5.326557 30 C 2.622595 3.469639 4.134285 3.695340 5.027180 31 H 3.268323 3.677750 4.324774 3.777337 5.048925 32 O 1.823660 2.586028 2.922079 2.505807 3.911669 33 H 3.953092 3.503625 2.153188 2.449842 2.500907 34 C 3.838949 4.885742 5.353515 4.791533 6.311065 35 H 3.821885 5.114252 5.579124 5.144674 6.614508 36 H 4.349067 5.223533 5.391420 4.655435 6.320413 37 C 5.011031 6.000357 6.648198 6.089398 7.536523 38 H 4.939845 6.002560 6.872485 6.466496 7.752503 39 H 5.356891 6.095171 6.721105 6.085206 7.503355 40 C 6.295886 7.381247 7.903902 7.284732 8.834649 41 H 6.625357 7.616264 7.936901 7.202982 8.849092 42 H 6.291993 7.541655 8.064339 7.526622 9.060335 43 C 7.524443 8.558269 9.199816 8.591535 10.082734 44 H 7.474421 8.556927 9.360185 8.859837 10.242167 45 H 7.759083 8.625147 9.252874 8.588889 10.058243 46 C 8.810105 9.909388 10.457724 9.811501 11.373925 47 H 9.671889 10.738525 11.355730 10.718576 12.244471 48 H 9.092650 10.129040 10.528128 9.796344 11.429699 49 H 8.848122 10.069617 10.622157 10.035374 11.592028 6 7 8 9 10 6 C 0.000000 7 H 1.094323 0.000000 8 C 3.195548 2.940031 0.000000 9 H 3.725006 3.444370 1.092040 0.000000 10 H 2.864516 2.274480 1.087055 1.755492 0.000000 11 H 4.100241 3.838187 1.090558 1.767209 1.771907 12 C 3.902420 4.324299 2.483758 2.602122 3.457664 13 H 4.248372 4.557300 2.658268 2.307719 3.621916 14 H 4.724953 5.044185 2.739620 2.934196 3.788453 15 H 4.116545 4.768914 3.450824 3.610916 4.330064 16 C 2.572492 2.879355 3.340157 4.354553 3.198620 17 C 1.529708 2.174553 3.834910 4.645809 3.551814 18 H 2.152479 3.065219 4.520334 5.267861 4.428720 19 H 2.169731 2.491271 4.614907 5.439741 4.120004 20 C 3.181806 2.918401 3.239979 4.286131 2.743532 21 H 3.705962 3.414181 4.286046 5.301884 3.669320 22 H 2.848122 2.251073 2.742910 3.668783 1.957941 23 H 4.090024 3.820731 3.314691 4.377078 3.008030 24 C 3.902528 4.316130 4.717518 5.753699 4.658404 25 H 4.248499 4.546950 5.413109 6.459229 5.156872 26 H 4.722897 5.034035 4.870436 5.930625 4.915007 27 H 4.117311 4.762262 5.227788 6.188857 5.299915 28 O 4.142666 4.388451 2.880671 3.810224 3.403328 29 H 5.149857 5.731737 4.475576 5.209224 5.151525 30 C 4.855902 5.613616 4.770945 5.434875 5.420537 31 H 5.320341 6.098765 4.995574 5.464210 5.790033 32 O 3.502327 4.325737 4.011864 4.713812 4.497605 33 H 1.093888 1.747452 4.159638 4.525610 3.806512 34 C 5.830835 6.659232 6.193460 6.918954 6.735453 35 H 5.788538 6.548153 6.312853 7.160059 6.710386 36 H 5.833123 6.771926 6.651399 7.313927 7.154810 37 C 7.264471 8.053805 7.215533 7.882634 7.869626 38 H 7.496472 8.172575 7.043122 7.740748 7.715630 39 H 7.530974 8.352568 7.346773 7.882185 8.103823 40 C 8.366218 9.193732 8.620892 9.332724 9.200101 41 H 8.374447 9.282514 8.962979 9.637105 9.518673 42 H 8.341799 9.119374 8.715323 9.521446 9.189655 43 C 9.766116 10.566674 9.729268 10.392953 10.384256 44 H 9.936893 10.654474 9.599272 10.282917 10.265173 45 H 9.966102 10.796216 9.827043 10.392724 10.562857 46 C 10.909761 11.735777 11.107592 11.808739 11.704069 47 H 11.872790 12.683417 11.897183 12.568231 12.537914 48 H 10.963462 11.852536 11.417464 12.092144 11.999910 49 H 10.935454 11.721367 11.219654 11.996359 11.735760 11 12 13 14 15 11 H 0.000000 12 C 2.791692 0.000000 13 H 3.101828 1.092460 0.000000 14 H 2.602867 1.090804 1.767129 0.000000 15 H 3.800100 1.087168 1.769497 1.777625 0.000000 16 C 3.598764 3.970616 4.808500 4.278780 4.198719 17 C 4.455124 4.337941 4.996669 4.968920 4.403872 18 H 5.131228 4.438575 5.153331 5.116870 4.232763 19 H 5.202111 5.401236 6.029229 5.999141 5.498418 20 C 3.317450 4.716741 5.410485 4.876826 5.229196 21 H 4.380098 5.751944 6.455027 5.937092 6.188947 22 H 3.013874 4.652987 5.149335 4.917392 5.295563 23 H 3.026895 4.778611 5.512031 4.690884 5.375381 24 C 4.772974 4.964094 5.936500 5.107149 4.986111 25 H 5.508343 5.936775 6.859274 6.125656 5.987389 26 H 4.677664 5.105837 6.123564 5.013272 5.203599 27 H 5.366233 4.981595 5.983330 5.198412 4.765839 28 O 2.520853 2.865909 3.842538 2.559318 3.277296 29 H 4.246487 3.246598 4.318741 2.915374 3.026610 30 C 4.783502 3.229762 4.267991 3.226994 2.678036 31 H 5.035203 2.974246 3.881532 2.960585 2.212954 32 O 4.290417 2.844432 3.833914 3.233029 2.398527 33 H 5.125687 4.663991 4.888803 5.586982 4.732851 34 C 6.190468 4.750033 5.768094 4.743651 4.102057 35 H 6.271060 5.270423 6.332620 5.250023 4.774207 36 H 6.808070 5.094720 6.031189 5.288590 4.292861 37 C 7.051708 5.583700 6.560534 5.346457 4.931991 38 H 6.717597 5.587363 6.584151 5.153081 5.115461 39 H 7.219579 5.421324 6.294394 5.191012 4.669511 40 C 8.473010 7.061125 8.039244 6.868887 6.365349 41 H 8.941289 7.304905 8.237947 7.263044 6.497163 42 H 8.540892 7.428800 8.461346 7.236207 6.824458 43 C 9.477790 8.069469 9.003112 7.739884 7.392834 44 H 9.229229 8.069238 9.017575 7.604991 7.513719 45 H 9.603311 7.958208 8.811345 7.633485 7.220708 46 C 10.879772 9.502738 10.447459 9.220673 8.795367 47 H 11.613437 10.241340 11.158279 9.888023 9.549611 48 H 11.288683 9.725330 10.640248 9.555530 8.931441 49 H 10.969029 9.816298 10.812188 9.531980 9.170911 16 17 18 19 20 16 C 0.000000 17 C 1.535703 0.000000 18 H 2.147485 1.091661 0.000000 19 H 2.131966 1.094717 1.760229 0.000000 20 C 1.540843 2.551224 3.472059 2.692916 0.000000 21 H 2.142992 2.858547 3.747592 2.570751 1.092047 22 H 2.214493 2.760850 3.807745 2.906318 1.086993 23 H 2.180522 3.492397 4.303790 3.733754 1.090514 24 C 1.529929 2.522923 2.643714 2.789286 2.483316 25 H 2.138740 2.785569 2.997976 2.605901 2.657334 26 H 2.175909 3.478539 3.652563 3.790253 2.741113 27 H 2.173197 2.727204 2.390281 3.114042 3.447349 28 O 2.374712 3.665980 3.978467 4.478558 2.884120 29 H 3.516444 4.501931 4.309859 5.389163 4.544743 30 C 3.593751 4.223465 3.790008 5.152210 4.883424 31 H 4.459541 4.953728 4.494708 5.956990 5.711046 32 O 2.590108 2.917036 2.492339 3.904469 4.015552 33 H 3.501928 2.153899 2.455009 2.500358 4.146992 34 C 4.370469 4.912422 4.271608 5.661516 5.717874 35 H 3.996289 4.644567 4.073605 5.231066 5.262887 36 H 4.757221 4.963578 4.131998 5.685585 6.220896 37 C 5.708717 6.395800 5.797978 7.151307 6.932236 38 H 5.704559 6.624158 6.186969 7.372554 6.747133 39 H 6.260141 6.851439 6.225960 7.701497 7.516715 40 C 6.748499 7.349651 6.655566 7.970872 7.981586 41 H 7.010355 7.389405 6.571831 7.992853 8.354632 42 H 6.517408 7.177196 6.532702 7.674152 7.668202 43 C 8.100506 8.796659 8.139631 9.444605 9.254931 44 H 8.094799 8.961169 8.418277 9.610380 9.114418 45 H 8.498075 9.133375 8.449978 9.867772 9.700308 46 C 9.220344 9.844749 9.130719 10.392298 10.379396 47 H 10.159683 10.839722 10.148679 11.413211 11.279170 48 H 9.460015 9.922528 9.118426 10.457604 10.713947 49 H 9.095496 9.761708 9.087436 10.211820 10.181319 21 22 23 24 25 21 H 0.000000 22 H 1.755201 0.000000 23 H 1.767657 1.771785 0.000000 24 C 2.604117 3.457957 2.787786 0.000000 25 H 2.308711 3.623744 3.094999 1.092567 0.000000 26 H 2.941597 3.788805 2.600223 1.090876 1.767533 27 H 3.609902 4.326780 3.794689 1.086065 1.771325 28 O 3.814725 3.404893 2.527965 2.860353 3.837586 29 H 5.306740 5.186398 4.319525 3.381107 4.459158 30 C 5.596477 5.477733 4.893398 3.475496 4.526534 31 H 6.511463 6.173893 5.706509 4.535190 5.590975 32 O 4.719470 4.495309 4.297886 2.858612 3.848067 33 H 4.506857 3.790926 5.115941 4.667080 4.892579 34 C 6.213633 6.473094 5.752649 3.724072 4.609936 35 H 5.602151 6.135743 5.294287 3.022351 3.786458 36 H 6.665863 6.912619 6.421956 4.183332 4.968033 37 C 7.455563 7.711824 6.786732 4.996757 5.869695 38 H 7.297045 7.552731 6.433106 4.984603 5.877349 39 H 8.140705 8.194926 7.386806 5.761735 6.698651 40 C 8.351093 8.842054 7.871983 5.790374 6.484921 41 H 8.697419 9.174787 8.378673 6.099237 6.746846 42 H 7.911630 8.604742 7.550272 5.369132 5.929877 43 C 9.658603 10.116847 9.028968 7.155149 7.862054 44 H 9.534165 9.993315 8.763726 7.144113 7.865320 45 H 10.196584 10.489667 9.488055 7.708694 8.498667 46 C 10.670257 11.290714 10.191797 8.136730 8.708728 47 H 11.598914 12.185983 11.028214 9.098220 9.692623 48 H 10.988859 11.598411 10.630879 8.405482 8.951688 49 H 10.371181 11.146970 9.983782 7.885634 8.346727 26 27 28 29 30 26 H 0.000000 27 H 1.776553 0.000000 28 O 2.550884 3.266805 0.000000 29 H 3.067298 3.158354 1.990910 0.000000 30 C 3.477389 2.953364 2.696176 1.109065 0.000000 31 H 4.541147 4.014860 3.327729 1.765554 1.104308 32 O 3.246639 2.410658 2.532133 2.033557 1.388150 33 H 5.587916 4.737571 5.174971 5.995375 5.551182 34 C 3.707812 2.906454 3.877999 2.169335 1.536453 35 H 2.959205 2.204896 3.828842 2.487078 2.164190 36 H 4.411456 3.207465 4.647724 3.070947 2.158560 37 C 4.727396 4.279835 4.748756 2.811678 2.548860 38 H 4.488705 4.471551 4.411319 2.582898 2.773287 39 H 5.552537 5.041273 5.136060 3.147000 2.768278 40 C 5.543951 4.979165 6.077994 4.234927 3.927382 41 H 6.040119 5.163403 6.601377 4.764753 4.214666 42 H 5.077846 4.606408 6.054188 4.412310 4.217254 43 C 6.775235 6.421066 7.145584 5.266595 5.115035 44 H 6.608529 6.547846 6.923319 5.145548 5.227822 45 H 7.374451 6.951741 7.408537 5.452992 5.228008 46 C 7.794471 7.359636 8.481703 6.654563 6.450200 47 H 8.690249 8.360641 9.262775 7.425234 7.291308 48 H 8.198446 7.532931 8.905501 7.043947 6.671886 49 H 7.510460 7.157656 8.502186 6.806133 6.670803 31 32 33 34 35 31 H 0.000000 32 O 2.053752 0.000000 33 H 5.951774 4.169721 0.000000 34 C 2.170285 2.443114 6.404143 0.000000 35 H 3.072534 2.729471 6.391676 1.094469 0.000000 36 H 2.548690 2.670296 6.230623 1.096490 1.759345 37 C 2.733968 3.788617 7.874821 1.533461 2.161943 38 H 3.028351 4.083652 8.225273 2.160970 2.511646 39 H 2.495311 4.044272 8.101278 2.162083 3.065890 40 C 4.180195 5.003515 8.890941 2.563074 2.796492 41 H 4.394005 5.123865 8.773325 2.789288 3.117477 42 H 4.717006 5.153737 8.886112 2.786897 2.571948 43 C 5.182258 6.326382 10.327554 3.937829 4.227081 44 H 5.340844 6.504536 10.594173 4.219485 4.413834 45 H 5.060745 6.482903 10.501474 4.222674 4.753275 46 C 6.586797 7.562550 11.406460 5.122668 5.245631 47 H 7.344234 8.472248 12.396117 6.050954 6.222266 48 H 6.764247 7.688217 11.362908 5.284832 5.469909 49 H 6.977080 7.705495 11.447941 5.281159 5.174141 36 37 38 39 40 36 H 0.000000 37 C 2.162369 0.000000 38 H 3.066184 1.097793 0.000000 39 H 2.513137 1.097647 1.755468 0.000000 40 C 2.795698 1.533028 2.158793 2.158142 0.000000 41 H 2.572784 2.159899 3.063631 2.509444 1.097870 42 H 3.113223 2.159847 2.511535 3.063066 1.097819 43 C 4.227865 2.566227 2.789803 2.790826 1.533088 44 H 4.751606 2.789179 2.562937 3.107132 2.157941 45 H 4.417911 2.791281 3.107849 2.566402 2.158297 46 C 5.246665 3.934837 4.217856 4.219481 2.559616 47 H 6.224148 4.743619 4.896421 4.898906 3.510654 48 H 5.178561 4.258305 4.779298 4.444260 2.827902 49 H 5.466877 4.256145 4.441138 4.778827 2.826627 41 42 43 44 45 41 H 0.000000 42 H 1.755401 0.000000 43 C 2.158583 2.158426 0.000000 44 H 3.061758 2.509569 1.096912 0.000000 45 H 2.508746 3.061875 1.096899 1.753932 0.000000 46 C 2.783221 2.781222 1.531693 2.160191 2.160266 47 H 3.787795 3.785691 2.183350 2.501953 2.502720 48 H 2.605780 3.143077 2.180248 3.077884 2.524487 49 H 3.144241 2.602229 2.180127 2.524936 3.077870 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094834 1.767191 0.000000 49 H 1.094833 1.767225 1.766979 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8259757 0.1658574 0.1565478 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9280010092 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603417111 A.U. after 9 cycles Convg = 0.9050D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000025499 -0.000128436 -0.000277976 2 6 -0.000023210 -0.000036027 0.000018511 3 6 0.000050480 0.000010415 0.000025696 4 1 -0.000073403 -0.000062820 -0.000032142 5 1 0.000001669 0.000005414 -0.000007588 6 6 -0.000029930 -0.000019964 0.000010789 7 1 0.000001649 -0.000003745 -0.000005815 8 6 -0.000005727 0.000008120 0.000031007 9 1 0.000002374 0.000001103 -0.000002560 10 1 -0.000005821 0.000005696 -0.000008189 11 1 -0.000003499 0.000004506 -0.000005604 12 6 -0.000061752 0.000097273 -0.000023878 13 1 0.000000182 -0.000006726 -0.000007186 14 1 0.000000369 0.000001129 0.000003114 15 1 0.000085815 -0.000097784 0.000064050 16 6 -0.000111033 0.000021708 0.000108184 17 6 -0.000017752 -0.000045918 -0.000012438 18 1 0.000005752 0.000068978 0.000053254 19 1 0.000009224 -0.000003912 -0.000003845 20 6 -0.000002996 0.000001077 0.000020296 21 1 0.000001098 -0.000001352 -0.000005473 22 1 0.000007432 -0.000004552 -0.000002263 23 1 0.000001759 -0.000000438 -0.000007384 24 6 0.000008222 0.000053231 0.000016337 25 1 0.000009735 -0.000005578 -0.000005359 26 1 -0.000004928 0.000004327 -0.000004665 27 1 -0.000034716 -0.000095547 -0.000015761 28 8 0.000126394 0.000045444 0.000056607 29 1 0.000008860 0.000093207 0.000109189 30 6 0.000115219 -0.000009640 -0.000115538 31 1 -0.000029747 0.000003824 0.000021548 32 8 0.000035005 0.000056328 0.000024036 33 1 0.000004384 0.000001552 0.000000854 34 6 -0.000043420 0.000026570 -0.000019188 35 1 -0.000002232 -0.000005987 0.000004825 36 1 0.000001633 -0.000000648 0.000002686 37 6 0.000016687 0.000002374 0.000002058 38 1 -0.000003186 0.000005338 -0.000005057 39 1 -0.000009753 -0.000001076 -0.000005335 40 6 -0.000003125 0.000001683 -0.000000955 41 1 0.000003037 0.000004911 0.000000081 42 1 -0.000003714 -0.000003360 -0.000000875 43 6 0.000000294 -0.000002902 0.000006584 44 1 -0.000000768 -0.000000158 -0.000003758 45 1 0.000000310 0.000006506 -0.000000590 46 6 -0.000004105 0.000003954 -0.000004750 47 1 -0.000000023 0.000001251 0.000000664 48 1 -0.000001119 0.000000936 0.000003126 49 1 0.000003874 -0.000000283 0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277976 RMS 0.000043351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099279 RMS 0.000013484 Search for a local minimum. Step number 22 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -3.32D-06 DEPred=-1.97D-06 R= 1.69D+00 SS= 1.41D+00 RLast= 3.61D-02 DXNew= 3.8262D+00 1.0822D-01 Trust test= 1.69D+00 RLast= 3.61D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00049 0.00139 0.00219 0.00229 0.00247 Eigenvalues --- 0.00287 0.00328 0.00346 0.00365 0.00439 Eigenvalues --- 0.00721 0.00766 0.00974 0.01170 0.01396 Eigenvalues --- 0.01589 0.01968 0.02189 0.02214 0.02523 Eigenvalues --- 0.02630 0.02898 0.03070 0.03105 0.03243 Eigenvalues --- 0.03391 0.03428 0.03440 0.03446 0.03516 Eigenvalues --- 0.03849 0.04145 0.04195 0.04320 0.04477 Eigenvalues --- 0.04622 0.04752 0.04792 0.04795 0.04821 Eigenvalues --- 0.04962 0.05032 0.05148 0.05207 0.05256 Eigenvalues --- 0.05444 0.05450 0.05491 0.05572 0.05775 Eigenvalues --- 0.05781 0.05958 0.05960 0.06139 0.06283 Eigenvalues --- 0.06455 0.07008 0.07300 0.07416 0.07658 Eigenvalues --- 0.08023 0.08342 0.08440 0.08478 0.08524 Eigenvalues --- 0.08751 0.09051 0.09397 0.09944 0.10113 Eigenvalues --- 0.10798 0.11130 0.11275 0.11369 0.12138 Eigenvalues --- 0.12283 0.12318 0.12345 0.14197 0.14690 Eigenvalues --- 0.15989 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16009 0.16053 0.16102 0.16169 0.16821 Eigenvalues --- 0.19997 0.21719 0.21906 0.21932 0.22071 Eigenvalues --- 0.22185 0.23171 0.23715 0.24134 0.25289 Eigenvalues --- 0.26224 0.26782 0.27275 0.27787 0.27899 Eigenvalues --- 0.28101 0.28379 0.28790 0.29158 0.29271 Eigenvalues --- 0.29295 0.29959 0.30496 0.31823 0.32535 Eigenvalues --- 0.33367 0.33925 0.33980 0.34030 0.34034 Eigenvalues --- 0.34066 0.34118 0.34145 0.34260 0.34261 Eigenvalues --- 0.34300 0.34348 0.34373 0.34383 0.34539 Eigenvalues --- 0.34621 0.34630 0.34736 0.34786 0.34924 Eigenvalues --- 0.34932 0.34969 0.35370 0.35446 0.36409 Eigenvalues --- 0.773641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.61789395D-07. DIIS coeffs: 1.98400 -1.36719 0.18459 0.31180 -0.11320 Iteration 1 RMS(Cart)= 0.00179789 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97795 -0.00003 -0.00001 -0.00012 -0.00013 2.97782 R2 2.97528 -0.00002 -0.00023 -0.00012 -0.00037 2.97491 R3 2.35791 -0.00010 -0.00019 -0.00010 -0.00030 2.35761 R4 4.59194 -0.00003 0.00111 -0.00041 0.00070 4.59264 R5 4.95599 -0.00002 0.00127 -0.00020 0.00107 4.95706 R6 3.44622 0.00003 0.00164 0.00022 0.00185 3.44806 R7 2.90303 0.00000 0.00017 -0.00012 0.00007 2.90310 R8 2.91149 -0.00002 -0.00026 0.00011 -0.00015 2.91134 R9 2.89290 -0.00003 0.00004 -0.00001 0.00005 2.89295 R10 2.06293 0.00001 -0.00002 -0.00005 -0.00008 2.06285 R11 2.06890 0.00000 -0.00002 0.00001 -0.00001 2.06889 R12 2.89061 0.00000 -0.00006 0.00003 -0.00002 2.89059 R13 4.73529 -0.00003 -0.00324 -0.00136 -0.00462 4.73067 R14 2.06797 0.00001 0.00001 0.00002 0.00003 2.06801 R15 2.89073 0.00002 -0.00007 0.00008 0.00002 2.89075 R16 2.06715 0.00000 0.00000 0.00002 0.00002 2.06717 R17 2.06366 0.00000 0.00001 -0.00001 0.00000 2.06366 R18 2.05424 0.00000 -0.00001 0.00001 0.00000 2.05423 R19 2.06086 0.00000 0.00002 0.00000 0.00003 2.06088 R20 2.06445 0.00001 0.00005 0.00000 0.00005 2.06450 R21 2.06132 0.00000 0.00000 -0.00001 -0.00001 2.06131 R22 2.05445 0.00002 0.00014 -0.00002 0.00013 2.05458 R23 5.06075 0.00003 0.00473 0.00156 0.00626 5.06701 R24 4.53256 0.00002 0.00333 0.00127 0.00459 4.53715 R25 2.90206 0.00001 0.00016 -0.00007 0.00011 2.90216 R26 2.91177 0.00000 -0.00010 0.00009 -0.00001 2.91176 R27 2.89115 0.00000 0.00022 -0.00013 0.00012 2.89127 R28 2.06294 0.00002 -0.00006 0.00002 -0.00004 2.06290 R29 2.06872 0.00000 -0.00003 0.00002 -0.00001 2.06870 R30 4.70984 0.00000 -0.00121 -0.00062 -0.00184 4.70800 R31 2.06367 0.00000 -0.00001 0.00000 -0.00001 2.06366 R32 2.05412 0.00001 0.00004 0.00000 0.00003 2.05415 R33 2.06077 0.00000 -0.00001 0.00002 0.00002 2.06079 R34 2.06465 0.00000 0.00003 -0.00003 0.00000 2.06465 R35 2.06146 0.00001 -0.00003 0.00005 0.00002 2.06148 R36 2.05237 -0.00001 0.00013 -0.00009 0.00004 2.05241 R37 4.55548 -0.00005 0.00130 -0.00030 0.00099 4.55647 R38 3.76227 0.00004 0.00152 0.00006 0.00158 3.76385 R39 5.09503 -0.00002 0.00114 0.00027 0.00141 5.09645 R40 4.78504 -0.00003 0.00113 0.00049 0.00162 4.78666 R41 2.09583 -0.00006 -0.00035 0.00011 -0.00024 2.09559 R42 2.08684 0.00000 0.00002 0.00000 0.00002 2.08686 R43 2.62322 -0.00004 -0.00014 -0.00017 -0.00028 2.62294 R44 2.90348 0.00003 0.00009 0.00010 0.00019 2.90367 R45 2.06825 -0.00001 -0.00001 0.00000 -0.00002 2.06823 R46 2.07207 0.00000 0.00002 -0.00001 0.00001 2.07208 R47 2.89782 0.00000 -0.00012 0.00007 -0.00004 2.89778 R48 2.07453 0.00000 -0.00001 0.00003 0.00002 2.07455 R49 2.07425 0.00000 0.00000 -0.00002 -0.00002 2.07424 R50 2.89700 0.00000 0.00002 0.00001 0.00003 2.89703 R51 2.07467 0.00000 0.00000 0.00001 0.00001 2.07468 R52 2.07458 0.00000 -0.00002 0.00000 -0.00002 2.07456 R53 2.89712 0.00000 0.00002 0.00000 0.00002 2.89713 R54 2.07286 0.00000 0.00000 0.00001 0.00001 2.07287 R55 2.07284 0.00000 -0.00001 -0.00001 -0.00002 2.07282 R56 2.89448 0.00000 -0.00001 0.00001 0.00001 2.89449 R57 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R58 2.06894 0.00000 0.00000 0.00000 0.00001 2.06895 R59 2.06893 0.00000 -0.00001 0.00000 -0.00001 2.06892 A1 2.06514 0.00003 0.00039 0.00016 0.00056 2.06570 A2 1.99105 0.00000 0.00013 0.00008 0.00020 1.99125 A3 2.04512 0.00000 -0.00003 0.00012 0.00008 2.04520 A4 1.90062 0.00000 -0.00040 -0.00004 -0.00045 1.90017 A5 1.72424 -0.00001 -0.00063 -0.00014 -0.00078 1.72346 A6 1.99118 -0.00001 0.00015 -0.00012 0.00003 1.99121 A7 2.11810 -0.00004 -0.00072 -0.00037 -0.00109 2.11701 A8 2.01624 -0.00003 -0.00052 -0.00030 -0.00083 2.01541 A9 1.72888 -0.00002 -0.00020 -0.00024 -0.00044 1.72844 A10 0.95834 -0.00001 -0.00037 0.00005 -0.00031 0.95803 A11 1.91529 0.00001 -0.00017 -0.00003 -0.00020 1.91509 A12 1.88593 -0.00003 -0.00017 -0.00008 -0.00025 1.88569 A13 1.89012 0.00001 0.00008 0.00004 0.00011 1.89022 A14 1.95619 0.00001 0.00026 -0.00006 0.00020 1.95638 A15 1.93084 -0.00002 -0.00002 0.00008 0.00007 1.93091 A16 1.88364 0.00001 0.00001 0.00005 0.00007 1.88371 A17 1.89244 -0.00001 -0.00053 -0.00015 -0.00067 1.89177 A18 1.86910 0.00000 0.00003 0.00009 0.00012 1.86922 A19 1.99477 -0.00001 -0.00009 0.00004 -0.00005 1.99472 A20 1.87190 0.00000 0.00019 0.00010 0.00029 1.87219 A21 1.90479 0.00001 0.00030 -0.00003 0.00026 1.90506 A22 1.92662 0.00001 0.00010 -0.00005 0.00006 1.92668 A23 1.76723 0.00000 0.00089 0.00024 0.00112 1.76834 A24 1.93521 -0.00001 -0.00016 0.00000 -0.00016 1.93505 A25 1.93000 0.00001 0.00019 0.00008 0.00027 1.93027 A26 1.90567 0.00000 0.00004 0.00000 0.00005 1.90571 A27 1.93454 0.00000 -0.00003 -0.00006 -0.00008 1.93445 A28 1.84985 0.00000 -0.00002 -0.00004 -0.00006 1.84979 A29 1.90656 -0.00001 -0.00003 0.00000 -0.00003 1.90653 A30 1.88147 0.00000 0.00010 0.00003 0.00013 1.88160 A31 1.98393 0.00000 0.00000 0.00003 0.00002 1.98395 A32 1.93358 0.00000 0.00000 -0.00003 -0.00003 1.93355 A33 1.87339 0.00000 -0.00002 0.00000 -0.00002 1.87337 A34 1.88722 0.00000 0.00002 0.00003 0.00005 1.88726 A35 1.90095 -0.00001 -0.00009 -0.00006 -0.00015 1.90080 A36 1.88579 -0.00001 -0.00017 0.00008 -0.00008 1.88572 A37 1.94002 -0.00001 -0.00015 0.00008 -0.00008 1.93995 A38 1.94601 0.00002 0.00074 -0.00006 0.00068 1.94668 A39 1.88625 0.00000 -0.00018 -0.00001 -0.00019 1.88606 A40 1.89457 -0.00001 -0.00030 -0.00005 -0.00036 1.89421 A41 1.90955 0.00000 0.00002 -0.00004 -0.00001 1.90954 A42 1.93562 -0.00004 -0.00279 -0.00082 -0.00362 1.93201 A43 1.79430 -0.00003 -0.00208 -0.00052 -0.00261 1.79169 A44 1.91310 0.00000 -0.00001 0.00000 -0.00001 1.91309 A45 1.88589 -0.00002 0.00016 -0.00023 -0.00006 1.88583 A46 1.89042 0.00002 0.00001 0.00010 0.00010 1.89052 A47 1.95553 0.00000 -0.00007 -0.00002 -0.00009 1.95543 A48 1.93324 0.00000 -0.00002 0.00014 0.00013 1.93337 A49 1.88385 0.00000 -0.00006 0.00000 -0.00006 1.88379 A50 1.99162 -0.00001 -0.00004 0.00002 -0.00002 1.99160 A51 1.90687 0.00000 0.00024 0.00004 0.00028 1.90715 A52 1.92744 0.00001 0.00006 -0.00011 -0.00005 1.92740 A53 1.89295 0.00002 -0.00039 0.00008 -0.00030 1.89265 A54 1.86920 0.00000 -0.00001 0.00000 -0.00001 1.86918 A55 1.87165 -0.00001 0.00013 -0.00002 0.00011 1.87176 A56 1.77540 -0.00003 0.00044 -0.00020 0.00022 1.77563 A57 1.88049 0.00001 0.00000 0.00007 0.00006 1.88055 A58 1.98502 0.00000 -0.00009 0.00001 -0.00007 1.98495 A59 1.93315 0.00001 0.00015 -0.00002 0.00013 1.93328 A60 1.87301 0.00000 -0.00006 0.00001 -0.00005 1.87296 A61 1.88796 -0.00001 0.00001 -0.00003 -0.00002 1.88794 A62 1.90089 0.00000 -0.00001 -0.00004 -0.00005 1.90084 A63 1.88708 0.00000 -0.00011 -0.00003 -0.00013 1.88695 A64 1.93978 0.00000 -0.00032 0.00025 -0.00009 1.93970 A65 1.94107 -0.00002 0.00051 -0.00017 0.00034 1.94141 A66 1.88666 0.00000 -0.00001 -0.00004 -0.00005 1.88661 A67 1.89872 0.00002 -0.00012 0.00005 -0.00007 1.89865 A68 1.90918 0.00000 0.00004 -0.00006 -0.00002 1.90916 A69 1.79827 0.00002 -0.00032 0.00032 -0.00001 1.79825 A70 0.90345 -0.00001 -0.00033 -0.00010 -0.00042 0.90303 A71 1.12168 0.00001 0.00025 0.00003 0.00028 1.12197 A72 2.03329 0.00001 -0.00028 0.00013 -0.00015 2.03315 A73 2.32173 0.00000 -0.00013 0.00011 -0.00003 2.32170 A74 1.31165 0.00000 0.00021 0.00003 0.00023 1.31188 A75 1.69883 0.00002 0.00082 0.00014 0.00095 1.69978 A76 0.93879 0.00001 -0.00026 0.00013 -0.00012 0.93867 A77 2.66026 0.00000 -0.00002 -0.00004 -0.00006 2.66020 A78 2.01982 0.00001 -0.00064 0.00005 -0.00060 2.01923 A79 2.28212 0.00000 -0.00018 0.00006 -0.00013 2.28199 A80 1.84686 0.00001 -0.00024 0.00013 -0.00012 1.84674 A81 1.89415 0.00001 0.00017 0.00001 0.00018 1.89432 A82 1.90419 -0.00002 -0.00076 -0.00011 -0.00086 1.90333 A83 1.92780 0.00001 -0.00003 0.00010 0.00007 1.92788 A84 1.91026 -0.00001 0.00059 -0.00019 0.00040 1.91066 A85 1.97590 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1.01074 0.00000 0.00038 -0.00038 0.00000 1.01074 D226 3.10706 0.00000 0.00038 -0.00038 0.00000 3.10707 D227 -1.08554 0.00000 0.00038 -0.00038 -0.00001 -1.08555 D228 -1.01263 0.00000 0.00035 -0.00037 -0.00002 -1.01265 D229 1.08370 0.00000 0.00035 -0.00037 -0.00002 1.08368 D230 -3.10891 0.00000 0.00035 -0.00038 -0.00003 -3.10894 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.011518 0.001800 NO RMS Displacement 0.001798 0.001200 NO Predicted change in Energy=-6.398834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.455861 -0.023671 -0.334051 2 6 0 2.590509 -1.117124 -0.326435 3 6 0 3.770273 -0.634217 0.530910 4 1 0 3.476082 -0.684111 1.580951 5 1 0 4.586402 -1.349779 0.387698 6 6 0 4.242786 0.784547 0.209012 7 1 0 4.662108 0.836177 -0.800486 8 6 0 3.005780 -1.383996 -1.785825 9 1 0 3.617326 -2.288646 -1.798942 10 1 0 3.599262 -0.585431 -2.223725 11 1 0 2.129815 -1.557369 -2.411904 12 6 0 2.005646 -2.412852 0.241568 13 1 0 2.759004 -3.197431 0.139526 14 1 0 1.118915 -2.721106 -0.313884 15 1 0 1.754694 -2.309610 1.294396 16 6 0 1.872415 1.484904 -0.504255 17 6 0 3.096418 1.783912 0.373791 18 1 0 2.777505 1.797459 1.417721 19 1 0 3.432343 2.795405 0.123945 20 6 0 2.156924 1.736065 -1.997625 21 1 0 2.226066 2.815723 -2.146338 22 1 0 3.091023 1.301331 -2.344114 23 1 0 1.341102 1.359230 -2.615418 24 6 0 0.685566 2.360381 -0.097062 25 1 0 0.936643 3.399448 -0.322905 26 1 0 -0.209478 2.097478 -0.662585 27 1 0 0.479016 2.273533 0.965663 28 8 0 0.440578 -0.347852 -0.982589 29 1 0 -0.686726 -0.640324 0.633173 30 6 0 -0.212861 -0.518856 1.628381 31 1 0 -0.170719 -1.531390 2.067156 32 8 0 1.067631 -0.014245 1.448781 33 1 0 5.057010 1.054991 0.887622 34 6 0 -1.101912 0.380855 2.500796 35 1 0 -1.226270 1.353861 2.015371 36 1 0 -0.595524 0.564817 3.455800 37 6 0 -2.478301 -0.242175 2.763133 38 1 0 -2.978471 -0.434105 1.804923 39 1 0 -2.349947 -1.221139 3.242681 40 6 0 -3.385294 0.630688 3.638175 41 1 0 -2.886713 0.823150 4.597188 42 1 0 -3.515942 1.610084 3.159739 43 6 0 -4.763241 0.013030 3.903029 44 1 0 -5.260449 -0.181598 2.944837 45 1 0 -4.633544 -0.964306 4.383817 46 6 0 -5.663814 0.893865 4.774348 47 1 0 -6.638035 0.426019 4.943051 48 1 0 -5.208755 1.077070 5.753138 49 1 0 -5.838859 1.866582 4.303363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575793 0.000000 3 C 2.545079 1.536255 0.000000 4 H 2.860893 2.147058 1.091615 0.000000 5 H 3.475597 2.132535 1.094808 1.760618 0.000000 6 C 2.952132 2.575475 1.529633 2.151048 2.169181 7 H 3.352151 2.886456 2.174866 3.064176 2.489159 8 C 2.521979 1.540614 2.552230 3.470764 2.687702 9 H 3.456580 2.143617 2.861597 3.744083 2.569431 10 H 2.912149 2.213592 2.760370 3.807948 2.894513 11 H 2.669067 2.180651 3.493346 4.303243 3.730373 12 C 2.518291 1.530884 2.522136 2.635276 2.794957 13 H 3.463410 2.138501 2.783148 2.984741 2.610516 14 H 2.718473 2.176811 3.478287 3.646366 3.794236 15 H 2.822528 2.178923 2.729911 2.384856 3.124412 16 C 1.574257 2.705148 3.027227 3.409466 4.024517 17 C 2.541618 3.026924 2.515177 2.773538 3.469908 18 H 2.851659 3.401740 2.772195 2.583185 3.773348 19 H 3.473245 4.027332 3.470176 3.772507 4.310912 20 C 2.521039 3.334900 3.822907 4.517038 4.595058 21 H 3.455395 4.348810 4.631880 5.263464 5.417003 22 H 2.910281 3.189117 3.531782 4.415471 4.089906 23 H 2.670247 3.596219 4.446806 5.132533 5.185500 24 C 2.516589 3.971707 4.344811 4.457762 5.405257 25 H 3.462290 4.809855 5.002890 5.171931 6.031654 26 H 2.716719 4.276283 4.972425 5.133619 5.998929 27 H 2.814361 4.198151 4.413206 4.255425 5.507545 28 O 1.247596 2.375820 3.668726 3.987367 4.479888 29 H 2.430322 3.447964 4.458176 4.269564 5.326300 30 C 2.623163 3.469599 4.133172 3.692948 5.026197 31 H 3.268757 3.677672 4.323932 3.775372 5.048144 32 O 1.824637 2.585902 2.920809 2.503363 3.910409 33 H 3.952755 3.503661 2.153221 2.450410 2.500862 34 C 3.839558 4.885811 5.352477 4.789395 6.310087 35 H 3.822461 5.114452 5.578667 5.143362 6.614087 36 H 4.349422 5.223507 5.390069 4.653263 6.319121 37 C 5.011779 6.000317 6.646893 6.086669 7.535218 38 H 4.940341 6.001895 6.870859 6.463275 7.750761 39 H 5.358276 6.095696 6.719767 6.082135 7.502028 40 C 6.296312 7.381274 7.902988 7.282812 8.833787 41 H 6.625117 7.616212 7.935616 7.201020 8.848101 42 H 6.292421 7.541871 8.064525 7.526242 9.060518 43 C 7.525386 8.558227 9.198423 8.588627 10.081202 44 H 7.475618 8.556516 9.358731 8.856618 10.240317 45 H 7.760408 8.625356 9.250837 8.584906 10.056091 46 C 8.810641 9.909385 10.456759 9.809460 11.372932 47 H 9.672703 10.738473 11.354469 10.715945 12.243067 48 H 9.092998 10.129373 10.527255 9.794657 11.429026 49 H 8.848254 10.069348 10.621714 10.034226 11.591526 6 7 8 9 10 6 C 0.000000 7 H 1.094341 0.000000 8 C 3.195644 2.939981 0.000000 9 H 3.723922 3.442819 1.092040 0.000000 10 H 2.865166 2.275132 1.087053 1.755479 0.000000 11 H 4.101027 3.839042 1.090572 1.767251 1.771821 12 C 3.902463 4.324218 2.483774 2.603194 3.457853 13 H 4.250010 4.558006 2.656393 2.306570 3.621261 14 H 4.724573 5.044330 2.741301 2.938448 3.789554 15 H 4.116123 4.768392 3.451049 3.610897 4.330404 16 C 2.572529 2.879408 3.340288 4.354378 3.197635 17 C 1.529719 2.174515 3.835075 4.645196 3.551582 18 H 2.152676 3.065327 4.520671 5.267682 4.428722 19 H 2.169701 2.491078 4.614821 5.438685 4.119402 20 C 3.182051 2.918713 3.240401 4.286088 2.742409 21 H 3.706818 3.415292 4.286672 5.301968 3.668720 22 H 2.848170 2.251103 2.744072 3.669079 1.957721 23 H 4.089919 3.820556 3.314313 4.376623 3.005731 24 C 3.902659 4.316352 4.717592 5.753700 4.657267 25 H 4.248673 4.547255 5.413206 6.459037 5.155766 26 H 4.722936 5.034109 4.870340 5.930752 4.913417 27 H 4.117713 4.762723 5.228072 6.189144 5.299227 28 O 4.142345 4.388212 2.880805 3.811146 3.402079 29 H 5.148811 5.731096 4.476516 5.211239 5.151172 30 C 4.854509 5.612561 4.771260 5.435902 5.419912 31 H 5.319331 6.097947 4.995731 5.465293 5.789581 32 O 3.500957 4.324660 4.011896 4.713973 4.496967 33 H 1.093898 1.747437 4.159750 4.524404 3.807427 34 C 5.829326 6.658056 6.193783 6.919912 6.734675 35 H 5.787713 6.547522 6.313097 7.160814 6.709438 36 H 5.830879 6.769956 6.651458 7.314552 7.153762 37 C 7.262967 8.052805 7.216087 7.883986 7.869139 38 H 7.495238 8.171917 7.043225 7.741557 7.714887 39 H 7.529279 8.351567 7.348211 7.884534 8.104246 40 C 8.364833 9.192639 8.621169 9.333886 9.199176 41 H 8.371818 9.280073 8.963025 9.638272 9.517186 42 H 8.341832 9.119366 8.715273 9.522191 9.188477 43 C 9.764708 10.565881 9.729976 10.394426 10.383965 44 H 9.936279 10.654598 9.599764 10.283870 10.265067 45 H 9.963770 10.794808 9.828524 10.395058 10.563250 46 C 10.908481 11.734853 11.107942 11.809999 11.703244 47 H 11.871475 12.682653 11.897777 12.569658 12.537462 48 H 10.961501 11.850820 11.418029 12.093868 11.998975 49 H 10.934992 11.720977 11.219273 11.996811 11.734282 11 12 13 14 15 11 H 0.000000 12 C 2.790731 0.000000 13 H 3.097657 1.092485 0.000000 14 H 2.603438 1.090797 1.767020 0.000000 15 H 3.800426 1.087237 1.769346 1.777670 0.000000 16 C 3.600112 3.970706 4.808821 4.277210 4.200874 17 C 4.456296 4.338213 4.998250 4.967756 4.405072 18 H 5.132290 4.439124 5.155875 5.115350 4.234308 19 H 5.203245 5.401411 6.030565 5.997961 5.499604 20 C 3.319499 4.717031 5.410111 4.876353 5.231317 21 H 4.382205 5.752275 6.455014 5.936340 6.191113 22 H 3.016734 4.653918 5.149521 4.918439 5.297492 23 H 3.028207 4.778346 5.510293 4.689943 5.377555 24 C 4.774214 4.963974 5.936699 5.104538 4.988788 25 H 5.509774 5.936685 6.859566 6.123274 5.989843 26 H 4.678710 5.105619 6.123017 5.010486 5.206744 27 H 5.367393 4.981678 5.984337 5.195491 4.768712 28 O 2.521784 2.865697 3.841137 2.557272 3.280253 29 H 4.248102 3.247164 4.319205 2.913230 3.030555 30 C 4.784407 3.229899 4.268891 3.224272 2.681347 31 H 5.035386 2.974275 3.882618 2.957690 2.215852 32 O 4.291195 2.844389 3.835044 3.230590 2.400957 33 H 5.126380 4.664134 4.891173 5.586691 4.731944 34 C 6.191558 4.750350 5.769436 4.740955 4.105387 35 H 6.272108 5.270653 6.333676 5.246968 4.777758 36 H 6.808898 5.095477 6.033658 5.286502 4.296222 37 C 7.053048 5.583539 6.560961 5.343510 4.934544 38 H 6.718477 5.585780 6.582411 5.148620 5.116738 39 H 7.221887 5.421997 6.295766 5.189611 4.672115 40 C 8.473929 7.061325 8.040363 6.865944 6.368527 41 H 8.942024 7.306047 8.240749 7.261228 6.501176 42 H 8.541109 7.428841 8.462200 7.232369 6.828112 43 C 9.479386 8.069017 9.003065 7.736771 7.394803 44 H 9.230570 8.067360 9.015356 7.600306 7.514295 45 H 9.606069 7.958351 8.811958 7.631875 7.222461 46 C 10.880782 9.502689 10.448164 9.217567 8.798101 47 H 11.614835 10.240915 11.158296 9.884838 9.551662 48 H 11.289942 9.726486 10.642799 9.553758 8.935301 49 H 10.968957 9.815701 10.812262 9.527668 9.173686 16 17 18 19 20 16 C 0.000000 17 C 1.535758 0.000000 18 H 2.147293 1.091640 0.000000 19 H 2.132000 1.094709 1.760274 0.000000 20 C 1.540838 2.551186 3.471811 2.692574 0.000000 21 H 2.143031 2.858880 3.747460 2.570934 1.092042 22 H 2.214450 2.760421 3.807340 2.905180 1.087010 23 H 2.180619 3.492401 4.303662 3.733631 1.090523 24 C 1.529992 2.523138 2.643418 2.789781 2.483305 25 H 2.138699 2.785672 2.997486 2.606350 2.657182 26 H 2.175912 3.478699 3.652363 3.790592 2.740951 27 H 2.173511 2.727789 2.390409 3.114960 3.447509 28 O 2.374438 3.665743 3.978074 4.478297 2.884242 29 H 3.515613 4.500708 4.308039 5.387975 4.544741 30 C 3.593267 4.222329 3.788401 5.151230 4.883490 31 H 4.459212 4.953068 4.493887 5.956448 5.711097 32 O 2.590265 2.916324 2.491366 3.903996 4.015950 33 H 3.501970 2.153896 2.455281 2.500357 4.147169 34 C 4.369883 4.911078 4.269625 5.660295 5.717727 35 H 3.995940 4.643852 4.072369 5.230509 5.262720 36 H 4.755977 4.961391 4.129225 5.683352 6.219938 37 C 5.708533 6.394644 5.796010 7.150379 6.932789 38 H 5.704910 6.623595 6.185553 7.372514 6.748429 39 H 6.260235 6.850091 6.223598 7.700261 7.517829 40 C 6.747808 7.348382 6.653711 7.969692 7.981246 41 H 7.007991 7.386339 6.568231 7.989378 8.352440 42 H 6.517278 7.177397 6.532781 7.674614 7.667835 43 C 8.100771 8.795782 8.137801 9.444082 9.256093 44 H 8.096370 8.961625 8.417687 9.611691 9.117170 45 H 8.498198 9.131556 8.446817 9.866127 9.701817 46 C 9.219963 9.843716 9.129036 10.391447 10.379444 47 H 10.159829 10.838892 10.146980 11.412724 11.280094 48 H 9.458554 9.920327 9.115654 10.455097 10.712694 49 H 9.095197 9.761533 9.086993 10.212023 10.180964 21 22 23 24 25 21 H 0.000000 22 H 1.755178 0.000000 23 H 1.767645 1.771774 0.000000 24 C 2.603845 3.457898 2.788216 0.000000 25 H 2.308301 3.623360 3.095431 1.092568 0.000000 26 H 2.940965 3.788760 2.600551 1.090888 1.767513 27 H 3.609806 4.326936 3.795166 1.086089 1.771303 28 O 3.814510 3.405644 2.528083 2.859843 3.837124 29 H 5.306062 5.187066 4.320144 3.379446 4.457485 30 C 5.596096 5.478088 4.894062 3.474814 4.525703 31 H 6.511182 6.174347 5.706819 4.534637 5.590331 32 O 4.719700 4.495654 4.298713 2.859100 3.848289 33 H 4.507697 3.790766 5.115841 4.667245 4.892778 34 C 6.212880 6.473109 5.753363 3.723233 4.608785 35 H 5.601383 6.135706 5.294869 3.021684 3.785519 36 H 6.664225 6.911735 6.421939 4.181873 4.966012 37 C 7.455516 7.712571 6.788310 4.996405 5.869147 38 H 7.298017 7.554139 6.435385 4.985164 5.878087 39 H 8.141110 8.196297 7.389146 5.761554 6.698127 40 C 8.349990 8.841958 7.872548 5.789277 6.483465 41 H 8.694021 9.172986 8.377559 6.095920 6.742602 42 H 7.910669 8.604634 7.550248 5.368647 5.929262 43 C 9.659210 10.118102 9.031357 7.155437 7.862253 44 H 9.536871 9.995958 8.767614 7.146320 7.868035 45 H 10.197342 10.491287 9.491285 7.708744 8.498385 46 C 10.669566 11.290957 10.192843 8.136088 8.707811 47 H 11.599242 12.187023 11.030320 9.098330 9.692642 48 H 10.986409 11.597504 10.630756 8.403257 8.948611 49 H 10.370271 11.146804 9.983926 7.885156 8.346224 26 27 28 29 30 26 H 0.000000 27 H 1.776572 0.000000 28 O 2.550416 3.266316 0.000000 29 H 3.066319 3.155957 1.991743 0.000000 30 C 3.477606 2.952173 2.696923 1.108938 0.000000 31 H 4.541109 4.014085 3.327971 1.765381 1.104320 32 O 3.247807 2.411182 2.532992 2.033460 1.388002 33 H 5.588007 4.738033 5.174659 5.994109 5.549528 34 C 3.708128 2.904858 3.878694 2.168687 1.536554 35 H 2.959439 2.203562 3.829096 2.485629 2.164215 36 H 4.411255 3.205484 4.648201 3.070490 2.158758 37 C 4.728327 4.278482 4.749891 2.811583 2.548810 38 H 4.490527 4.471004 4.412206 2.582174 2.772534 39 H 5.553911 5.039898 5.138343 3.148521 2.768808 40 C 5.543809 4.977364 6.078347 4.234121 3.927474 41 H 6.037939 5.159430 6.601214 4.763939 4.214769 42 H 5.077442 4.605847 6.053632 4.410481 4.217557 43 C 6.776910 6.420223 7.146974 5.266575 5.114967 44 H 6.612109 6.548760 6.924885 5.145208 5.227326 45 H 7.376520 6.950226 7.411143 5.454325 5.228124 46 C 7.794787 7.358256 8.482205 6.653907 6.450254 47 H 8.691563 8.359745 9.263847 7.424973 7.291274 48 H 8.197286 7.530085 8.905919 7.043595 6.672297 49 H 7.510251 7.156912 8.501549 6.804362 6.670659 31 32 33 34 35 31 H 0.000000 32 O 2.053686 0.000000 33 H 5.950614 4.168130 0.000000 34 C 2.170678 2.443309 6.402274 0.000000 35 H 3.072709 2.730334 6.390677 1.094460 0.000000 36 H 2.550073 2.670117 6.227917 1.096496 1.759337 37 C 2.733385 3.788550 7.872807 1.533438 2.161957 38 H 3.025933 4.083388 8.223612 2.160988 2.512233 39 H 2.495426 4.044071 8.098770 2.162029 3.065871 40 C 4.180452 5.003791 8.889211 2.563178 2.796043 41 H 4.395628 5.123528 8.770255 2.788548 3.115205 42 H 4.717321 5.155092 8.886290 2.787966 2.572514 43 C 5.181402 6.326385 10.325488 3.937878 4.227439 44 H 5.338316 6.504674 10.592981 4.219829 4.415443 45 H 5.060169 6.482318 10.497989 4.222280 4.753203 46 C 6.586717 7.562831 11.404765 5.122809 5.245507 47 H 7.343596 8.472369 12.394199 6.051058 6.222491 48 H 6.765525 7.688399 11.360442 5.284751 5.468793 49 H 6.976722 7.706215 11.447529 5.281600 5.174337 36 37 38 39 40 36 H 0.000000 37 C 2.162376 0.000000 38 H 3.066215 1.097804 0.000000 39 H 2.512579 1.097639 1.755452 0.000000 40 C 2.796500 1.533044 2.158727 2.158153 0.000000 41 H 2.572752 2.159971 3.063634 2.510363 1.097875 42 H 3.115939 2.159828 2.510600 3.063046 1.097810 43 C 4.227807 2.566212 2.790588 2.789843 1.533098 44 H 4.751815 2.788734 2.563316 3.104896 2.157947 45 H 4.416450 2.791623 3.109834 2.565730 2.158267 46 C 5.247324 3.934853 4.218063 4.219119 2.559649 47 H 6.224397 4.743618 4.896945 4.898172 3.510686 48 H 5.179002 4.258628 4.779771 4.444878 2.827956 49 H 5.468593 4.255880 4.440403 4.778240 2.826639 41 42 43 44 45 41 H 0.000000 42 H 1.755407 0.000000 43 C 2.158589 2.158429 0.000000 44 H 3.061765 2.509902 1.096918 0.000000 45 H 2.508374 3.061843 1.096888 1.753940 0.000000 46 C 2.783644 2.780878 1.531698 2.160193 2.160271 47 H 3.788106 3.785455 2.183359 2.501960 2.502745 48 H 2.606256 3.142520 2.180267 3.077901 2.524505 49 H 3.144876 2.601847 2.180109 2.524915 3.077854 46 47 48 49 46 C 0.000000 47 H 1.093822 0.000000 48 H 1.094839 1.767187 0.000000 49 H 1.094827 1.767231 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8258654 0.1658685 0.1565564 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9330121978 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603418837 A.U. after 9 cycles Convg = 0.6032D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000012549 -0.000124902 -0.000131811 2 6 -0.000008091 0.000006194 0.000035109 3 6 -0.000014927 -0.000007509 0.000000635 4 1 -0.000017512 -0.000042164 -0.000008151 5 1 0.000002950 0.000004275 -0.000003418 6 6 -0.000003973 -0.000014987 0.000003132 7 1 0.000001691 0.000000748 0.000001406 8 6 0.000005047 -0.000002783 -0.000010282 9 1 -0.000002909 0.000001887 0.000000908 10 1 -0.000004549 0.000005774 -0.000001413 11 1 -0.000003341 0.000001359 -0.000005279 12 6 -0.000035447 0.000039465 -0.000024976 13 1 -0.000004157 -0.000000354 -0.000005245 14 1 -0.000000743 0.000003122 0.000003368 15 1 0.000068359 -0.000028645 0.000025451 16 6 -0.000062830 0.000041541 0.000099892 17 6 -0.000071744 -0.000052066 -0.000029292 18 1 0.000040861 0.000062135 0.000066821 19 1 0.000011626 0.000000853 -0.000000350 20 6 0.000009300 0.000003973 -0.000010182 21 1 0.000000038 -0.000000301 -0.000004530 22 1 0.000004898 -0.000002944 0.000001679 23 1 -0.000000496 0.000003489 -0.000001613 24 6 0.000017108 0.000050407 0.000001847 25 1 0.000008137 -0.000004598 -0.000002385 26 1 -0.000000636 0.000009496 0.000001825 27 1 -0.000007072 -0.000113790 -0.000034427 28 8 0.000054608 0.000014162 0.000060684 29 1 0.000004719 0.000046275 -0.000007487 30 6 0.000092029 0.000016673 -0.000084763 31 1 -0.000042463 0.000018462 0.000051634 32 8 -0.000007590 0.000066948 -0.000004691 33 1 -0.000001534 -0.000002447 0.000001577 34 6 -0.000007955 -0.000004924 0.000010654 35 1 -0.000004996 -0.000002769 0.000005578 36 1 -0.000000673 -0.000007417 0.000000892 37 6 -0.000005932 0.000002272 0.000006643 38 1 0.000000243 0.000002704 -0.000002012 39 1 -0.000004530 -0.000003459 -0.000002341 40 6 0.000002686 0.000000633 -0.000001160 41 1 0.000002062 0.000000104 -0.000000593 42 1 0.000000205 0.000002406 0.000000494 43 6 -0.000000420 0.000003267 -0.000000507 44 1 -0.000001630 0.000001027 -0.000001019 45 1 -0.000000875 0.000001332 -0.000000771 46 6 0.000001214 0.000001680 -0.000002406 47 1 0.000000542 0.000001253 -0.000000609 48 1 -0.000000847 -0.000000199 0.000000721 49 1 0.000002095 0.000002339 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131811 RMS 0.000030191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056186 RMS 0.000009539 Search for a local minimum. Step number 23 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -1.73D-06 DEPred=-6.40D-07 R= 2.70D+00 SS= 1.41D+00 RLast= 2.38D-02 DXNew= 3.8262D+00 7.1372D-02 Trust test= 2.70D+00 RLast= 2.38D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00049 0.00141 0.00201 0.00221 0.00247 Eigenvalues --- 0.00280 0.00296 0.00333 0.00347 0.00429 Eigenvalues --- 0.00705 0.00806 0.00986 0.01171 0.01392 Eigenvalues --- 0.01617 0.01865 0.02012 0.02214 0.02528 Eigenvalues --- 0.02631 0.02878 0.02929 0.03094 0.03202 Eigenvalues --- 0.03391 0.03431 0.03440 0.03447 0.03508 Eigenvalues --- 0.03797 0.04117 0.04198 0.04324 0.04461 Eigenvalues --- 0.04639 0.04713 0.04792 0.04793 0.04821 Eigenvalues --- 0.04923 0.05026 0.05078 0.05148 0.05212 Eigenvalues --- 0.05444 0.05449 0.05491 0.05558 0.05774 Eigenvalues --- 0.05779 0.05831 0.05962 0.06052 0.06241 Eigenvalues --- 0.06397 0.07022 0.07296 0.07398 0.07693 Eigenvalues --- 0.08026 0.08362 0.08440 0.08477 0.08524 Eigenvalues --- 0.08732 0.09056 0.09425 0.09860 0.10212 Eigenvalues --- 0.10827 0.11144 0.11300 0.11424 0.12089 Eigenvalues --- 0.12283 0.12318 0.12345 0.13905 0.14724 Eigenvalues --- 0.15991 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16009 0.16053 0.16110 0.16157 0.16667 Eigenvalues --- 0.19969 0.21495 0.21907 0.21952 0.22116 Eigenvalues --- 0.22259 0.23079 0.23899 0.24116 0.25317 Eigenvalues --- 0.26224 0.26748 0.27277 0.27753 0.27907 Eigenvalues --- 0.28101 0.28495 0.28848 0.29157 0.29269 Eigenvalues --- 0.29294 0.29959 0.30317 0.31769 0.32425 Eigenvalues --- 0.33368 0.33924 0.33981 0.34030 0.34033 Eigenvalues --- 0.34068 0.34120 0.34144 0.34260 0.34260 Eigenvalues --- 0.34301 0.34347 0.34373 0.34383 0.34540 Eigenvalues --- 0.34621 0.34628 0.34737 0.34785 0.34925 Eigenvalues --- 0.34931 0.34967 0.35368 0.35447 0.36397 Eigenvalues --- 0.765591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.53114469D-07. DIIS coeffs: 2.13313 -1.33596 -0.07343 0.44840 -0.17214 Iteration 1 RMS(Cart)= 0.00103771 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97782 -0.00003 -0.00017 -0.00016 -0.00033 2.97749 R2 2.97491 0.00001 -0.00023 0.00004 -0.00019 2.97472 R3 2.35761 -0.00006 -0.00029 -0.00004 -0.00033 2.35728 R4 4.59264 -0.00002 -0.00023 -0.00005 -0.00029 4.59235 R5 4.95706 -0.00001 0.00047 0.00034 0.00080 4.95786 R6 3.44806 0.00001 0.00157 0.00055 0.00211 3.45017 R7 2.90310 -0.00002 -0.00004 -0.00002 -0.00005 2.90305 R8 2.91134 0.00001 -0.00013 0.00011 -0.00002 2.91132 R9 2.89295 -0.00003 -0.00009 0.00003 -0.00006 2.89289 R10 2.06285 0.00001 -0.00010 0.00003 -0.00007 2.06278 R11 2.06889 0.00000 -0.00001 0.00000 -0.00002 2.06887 R12 2.89059 0.00000 -0.00009 0.00005 -0.00004 2.89054 R13 4.73067 -0.00001 -0.00247 -0.00055 -0.00302 4.72765 R14 2.06801 0.00000 0.00002 0.00000 0.00002 2.06803 R15 2.89075 0.00001 0.00000 0.00004 0.00005 2.89080 R16 2.06717 0.00000 0.00002 -0.00002 0.00000 2.06717 R17 2.06366 0.00000 0.00000 -0.00001 -0.00001 2.06364 R18 2.05423 0.00000 0.00001 0.00000 0.00001 2.05424 R19 2.06088 0.00000 0.00003 0.00000 0.00004 2.06092 R20 2.06450 0.00000 0.00004 -0.00002 0.00002 2.06452 R21 2.06131 0.00000 -0.00003 0.00000 -0.00003 2.06128 R22 2.05458 0.00001 0.00006 0.00003 0.00009 2.05467 R23 5.06701 0.00002 0.00411 0.00114 0.00525 5.07226 R24 4.53715 0.00000 0.00275 0.00055 0.00329 4.54044 R25 2.90216 -0.00001 0.00003 -0.00005 -0.00002 2.90215 R26 2.91176 0.00002 0.00003 0.00011 0.00014 2.91190 R27 2.89127 -0.00002 -0.00009 -0.00005 -0.00013 2.89113 R28 2.06290 0.00002 0.00003 0.00002 0.00005 2.06295 R29 2.06870 0.00001 0.00001 0.00001 0.00002 2.06872 R30 4.70800 0.00001 -0.00055 0.00018 -0.00038 4.70762 R31 2.06366 0.00000 -0.00001 0.00001 0.00000 2.06366 R32 2.05415 0.00000 0.00004 -0.00001 0.00004 2.05419 R33 2.06079 0.00000 0.00004 -0.00002 0.00001 2.06080 R34 2.06465 0.00000 -0.00002 0.00002 -0.00001 2.06465 R35 2.06148 0.00000 0.00004 -0.00003 0.00001 2.06149 R36 2.05241 -0.00002 -0.00002 0.00000 -0.00002 2.05240 R37 4.55647 -0.00006 -0.00100 -0.00076 -0.00177 4.55471 R38 3.76385 0.00000 0.00011 -0.00033 -0.00023 3.76362 R39 5.09645 -0.00001 0.00038 0.00003 0.00041 5.09686 R40 4.78666 -0.00002 0.00111 0.00023 0.00133 4.78800 R41 2.09559 0.00001 -0.00021 0.00017 -0.00004 2.09555 R42 2.08686 0.00000 0.00000 0.00004 0.00004 2.08690 R43 2.62294 -0.00002 -0.00041 -0.00006 -0.00046 2.62248 R44 2.90367 0.00001 0.00026 -0.00002 0.00024 2.90391 R45 2.06823 0.00000 -0.00005 0.00002 -0.00003 2.06820 R46 2.07208 0.00000 0.00001 0.00000 0.00000 2.07208 R47 2.89778 0.00000 -0.00003 0.00000 -0.00003 2.89775 R48 2.07455 0.00000 0.00003 -0.00002 0.00001 2.07456 R49 2.07424 0.00000 -0.00001 0.00001 0.00001 2.07424 R50 2.89703 0.00000 0.00002 -0.00002 0.00000 2.89703 R51 2.07468 0.00000 0.00002 -0.00001 0.00001 2.07469 R52 2.07456 0.00000 -0.00002 0.00001 0.00000 2.07456 R53 2.89713 0.00000 0.00001 -0.00001 0.00000 2.89714 R54 2.07287 0.00000 0.00002 -0.00001 0.00001 2.07288 R55 2.07282 0.00000 -0.00003 0.00002 -0.00001 2.07281 R56 2.89449 0.00000 0.00001 -0.00002 -0.00001 2.89448 R57 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R58 2.06895 0.00000 0.00001 -0.00001 0.00000 2.06895 R59 2.06892 0.00000 -0.00002 0.00001 0.00000 2.06892 A1 2.06570 0.00001 0.00055 0.00001 0.00057 2.06627 A2 1.99125 0.00000 0.00019 0.00003 0.00022 1.99147 A3 2.04520 0.00001 0.00022 0.00003 0.00025 2.04545 A4 1.90017 0.00000 -0.00026 0.00003 -0.00023 1.89994 A5 1.72346 0.00000 -0.00044 -0.00002 -0.00046 1.72300 A6 1.99121 0.00000 0.00008 0.00011 0.00018 1.99139 A7 2.11701 -0.00002 -0.00114 -0.00008 -0.00122 2.11578 A8 2.01541 -0.00002 -0.00089 -0.00012 -0.00101 2.01440 A9 1.72844 -0.00002 -0.00066 -0.00005 -0.00072 1.72772 A10 0.95803 0.00000 -0.00019 -0.00003 -0.00021 0.95782 A11 1.91509 0.00001 -0.00008 -0.00004 -0.00012 1.91497 A12 1.88569 -0.00002 -0.00027 0.00003 -0.00024 1.88544 A13 1.89022 0.00001 0.00006 -0.00002 0.00004 1.89026 A14 1.95638 0.00001 0.00016 0.00006 0.00022 1.95660 A15 1.93091 -0.00001 -0.00003 -0.00004 -0.00007 1.93085 A16 1.88371 0.00001 0.00016 0.00001 0.00017 1.88388 A17 1.89177 0.00001 -0.00050 0.00001 -0.00049 1.89127 A18 1.86922 0.00000 0.00012 0.00000 0.00012 1.86934 A19 1.99472 -0.00001 0.00001 0.00001 0.00002 1.99474 A20 1.87219 0.00000 0.00023 -0.00003 0.00020 1.87239 A21 1.90506 0.00000 0.00019 0.00002 0.00021 1.90527 A22 1.92668 0.00000 -0.00005 -0.00001 -0.00006 1.92662 A23 1.76834 -0.00001 0.00070 0.00012 0.00081 1.76915 A24 1.93505 -0.00001 -0.00014 0.00004 -0.00010 1.93494 A25 1.93027 0.00001 0.00028 0.00005 0.00033 1.93060 A26 1.90571 0.00000 0.00006 -0.00005 0.00001 1.90572 A27 1.93445 0.00000 -0.00009 -0.00001 -0.00010 1.93435 A28 1.84979 0.00000 -0.00009 0.00002 -0.00007 1.84973 A29 1.90653 -0.00001 -0.00003 -0.00005 -0.00008 1.90645 A30 1.88160 0.00000 0.00012 -0.00004 0.00008 1.88168 A31 1.98395 0.00000 0.00001 -0.00006 -0.00005 1.98390 A32 1.93355 0.00000 -0.00002 0.00004 0.00002 1.93356 A33 1.87337 0.00000 0.00003 0.00002 0.00005 1.87342 A34 1.88726 0.00000 0.00006 -0.00001 0.00005 1.88732 A35 1.90080 0.00000 -0.00018 0.00005 -0.00013 1.90067 A36 1.88572 0.00000 -0.00007 0.00007 0.00001 1.88572 A37 1.93995 0.00000 0.00001 0.00002 0.00003 1.93997 A38 1.94668 0.00001 0.00025 -0.00012 0.00011 1.94679 A39 1.88606 0.00000 -0.00008 0.00001 -0.00007 1.88599 A40 1.89421 0.00000 -0.00014 -0.00002 -0.00016 1.89405 A41 1.90954 0.00000 0.00002 0.00005 0.00007 1.90961 A42 1.93201 -0.00002 -0.00256 -0.00048 -0.00304 1.92897 A43 1.79169 -0.00001 -0.00153 -0.00017 -0.00171 1.78998 A44 1.91309 0.00000 0.00003 0.00002 0.00005 1.91314 A45 1.88583 -0.00001 -0.00025 0.00016 -0.00009 1.88574 A46 1.89052 0.00001 0.00022 -0.00001 0.00021 1.89072 A47 1.95543 0.00000 -0.00010 -0.00012 -0.00022 1.95522 A48 1.93337 0.00000 0.00010 -0.00004 0.00006 1.93343 A49 1.88379 0.00000 0.00001 -0.00001 0.00000 1.88378 A50 1.99160 -0.00001 0.00004 -0.00006 -0.00002 1.99158 A51 1.90715 0.00000 0.00015 0.00008 0.00023 1.90738 A52 1.92740 0.00000 -0.00022 -0.00006 -0.00028 1.92712 A53 1.89265 0.00002 0.00008 0.00016 0.00024 1.89289 A54 1.86918 0.00000 -0.00005 -0.00002 -0.00007 1.86912 A55 1.87176 -0.00002 -0.00001 -0.00010 -0.00011 1.87164 A56 1.77563 -0.00003 -0.00034 -0.00015 -0.00050 1.77512 A57 1.88055 0.00001 0.00016 -0.00001 0.00015 1.88070 A58 1.98495 -0.00001 -0.00004 -0.00005 -0.00010 1.98485 A59 1.93328 0.00000 0.00011 -0.00004 0.00007 1.93335 A60 1.87296 0.00000 -0.00003 0.00001 -0.00003 1.87293 A61 1.88794 -0.00001 -0.00008 0.00000 -0.00008 1.88786 A62 1.90084 0.00000 -0.00011 0.00009 -0.00002 1.90082 A63 1.88695 0.00000 -0.00020 0.00006 -0.00014 1.88681 A64 1.93970 0.00001 0.00003 0.00004 0.00007 1.93977 A65 1.94141 -0.00003 0.00006 -0.00006 0.00000 1.94140 A66 1.88661 0.00000 -0.00003 -0.00002 -0.00004 1.88656 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0.00014 -0.00019 1.04381 D225 1.01074 0.00000 -0.00029 0.00009 -0.00019 1.01055 D226 3.10707 0.00000 -0.00030 0.00009 -0.00021 3.10685 D227 -1.08555 0.00000 -0.00031 0.00010 -0.00021 -1.08576 D228 -1.01265 0.00000 -0.00029 0.00010 -0.00020 -1.01284 D229 1.08368 0.00000 -0.00031 0.00009 -0.00022 1.08346 D230 -3.10894 0.00000 -0.00032 0.00010 -0.00022 -3.10915 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007173 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-4.855985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456109 -0.024074 -0.334749 2 6 0 2.590559 -1.117479 -0.326893 3 6 0 3.769957 -0.634604 0.530924 4 1 0 3.475002 -0.685069 1.580683 5 1 0 4.586360 -1.349852 0.387771 6 6 0 4.242220 0.784373 0.209705 7 1 0 4.661944 0.836340 -0.799621 8 6 0 3.006003 -1.383980 -1.786292 9 1 0 3.619251 -2.287470 -1.799374 10 1 0 3.597814 -0.584358 -2.224531 11 1 0 2.130215 -1.559066 -2.412173 12 6 0 2.005538 -2.413187 0.240910 13 1 0 2.757572 -3.198635 0.135731 14 1 0 1.116930 -2.719552 -0.312555 15 1 0 1.757671 -2.311218 1.294644 16 6 0 1.871972 1.484693 -0.504001 17 6 0 3.095811 1.783772 0.374235 18 1 0 2.776866 1.797915 1.418173 19 1 0 3.431983 2.795102 0.124014 20 6 0 2.156804 1.736672 -1.997248 21 1 0 2.225075 2.816419 -2.145694 22 1 0 3.091439 1.302836 -2.343478 23 1 0 1.341583 1.359334 -2.615542 24 6 0 0.684834 2.359607 -0.096701 25 1 0 0.936225 3.398912 -0.321075 26 1 0 -0.209759 2.097533 -0.663330 27 1 0 0.477360 2.271351 0.965719 28 8 0 0.440628 -0.348255 -0.982642 29 1 0 -0.686212 -0.639381 0.633539 30 6 0 -0.212160 -0.518828 1.628746 31 1 0 -0.170805 -1.531527 2.067265 32 8 0 1.068298 -0.014741 1.449317 33 1 0 5.056178 1.054764 0.888659 34 6 0 -1.101346 0.380950 2.501177 35 1 0 -1.225649 1.353992 2.015841 36 1 0 -0.595091 0.564783 3.456279 37 6 0 -2.477795 -0.242007 2.763283 38 1 0 -2.977628 -0.434311 1.804964 39 1 0 -2.349660 -1.220794 3.243258 40 6 0 -3.385142 0.631246 3.637566 41 1 0 -2.886382 0.825295 4.596169 42 1 0 -3.516704 1.609939 3.157947 43 6 0 -4.762531 0.012859 3.903637 44 1 0 -5.259672 -0.183900 2.945839 45 1 0 -4.631915 -0.963504 4.386136 46 6 0 -5.663791 0.894433 4.773486 47 1 0 -6.637647 0.426105 4.942950 48 1 0 -5.208902 1.079602 5.751988 49 1 0 -5.839562 1.866236 4.300890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575618 0.000000 3 C 2.544805 1.536228 0.000000 4 H 2.860371 2.146640 1.091577 0.000000 5 H 3.475369 2.132595 1.094799 1.760708 0.000000 6 C 2.951683 2.575454 1.529610 2.151154 2.169114 7 H 3.351686 2.886437 2.174779 3.064207 2.488985 8 C 2.521606 1.540604 2.552387 3.470584 2.687981 9 H 3.456483 2.143662 2.860938 3.743432 2.568663 10 H 2.910687 2.213552 2.761284 3.808527 2.896088 11 H 2.669515 2.180668 3.493595 4.302932 3.730430 12 C 2.518158 1.530853 2.522031 2.634522 2.795155 13 H 3.463090 2.138487 2.784844 2.986738 2.612659 14 H 2.716825 2.176793 3.478077 3.644718 3.795191 15 H 2.824338 2.179013 2.728296 2.382310 3.122199 16 C 1.574156 2.705371 3.027348 3.409322 4.024649 17 C 2.541572 3.027229 2.515465 2.773892 3.470089 18 H 2.852504 3.402865 2.773192 2.584379 3.774180 19 H 3.473082 4.027356 3.470257 3.772973 4.310777 20 C 2.520933 3.335327 3.823201 4.517086 4.595398 21 H 3.455319 4.349387 4.632548 5.263897 5.417741 22 H 2.910325 3.189894 3.532173 4.415646 4.090387 23 H 2.670010 3.596173 4.446688 5.132189 5.185379 24 C 2.516638 3.971763 4.344790 4.457432 5.405247 25 H 3.462268 4.809848 5.002518 5.171167 6.031310 26 H 2.717406 4.276829 4.972821 5.133802 5.999336 27 H 2.813919 4.197692 4.413028 4.254933 5.507360 28 O 1.247421 2.375693 3.668421 3.986415 4.479768 29 H 2.430169 3.447932 4.457353 4.267888 5.325897 30 C 2.623588 3.469602 4.132297 3.691220 5.025576 31 H 3.269393 3.678119 4.323705 3.774276 5.048200 32 O 1.825753 2.586161 2.920041 2.501763 3.909752 33 H 3.952355 3.503638 2.153207 2.450721 2.500758 34 C 3.840195 4.886045 5.351901 4.788180 6.309688 35 H 3.823109 5.114686 5.578133 5.142300 6.613685 36 H 4.350409 5.224056 5.389794 4.652488 6.318940 37 C 5.012075 6.000321 6.646200 6.085280 7.534764 38 H 4.940110 6.001353 6.869731 6.461394 7.749875 39 H 5.358932 6.096099 6.719382 6.080941 7.501923 40 C 6.296542 7.381326 7.902471 7.281829 8.833502 41 H 6.625149 7.616284 7.935009 7.200108 8.847810 42 H 6.292677 7.541988 8.064407 7.525874 9.060568 43 C 7.525739 8.558211 9.197704 8.587209 10.080677 44 H 7.475928 8.556194 9.357839 8.854905 10.239506 45 H 7.761013 8.625571 9.249989 8.583134 10.055485 46 C 8.810828 9.909387 10.456237 9.808484 11.372638 47 H 9.672934 10.738421 11.353824 10.714719 12.242631 48 H 9.093340 10.129736 10.527010 9.794082 11.429096 49 H 8.848120 10.069055 10.621192 10.033433 11.591185 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 3.195934 2.940320 0.000000 9 H 3.722997 3.441643 1.092034 0.000000 10 H 2.866041 2.276209 1.087056 1.755508 0.000000 11 H 4.102014 3.840306 1.090591 1.767293 1.771754 12 C 3.902321 4.324191 2.483897 2.604349 3.458086 13 H 4.251353 4.558787 2.654969 2.305936 3.620951 14 H 4.724160 5.044673 2.743036 2.942607 3.790711 15 H 4.114943 4.767375 3.451125 3.610954 4.330446 16 C 2.572528 2.879531 3.340597 4.354330 3.196831 17 C 1.529746 2.174474 3.835440 4.644737 3.551568 18 H 2.152888 3.065414 4.521677 5.268074 4.429275 19 H 2.169530 2.490513 4.614700 5.437557 4.118728 20 C 3.182212 2.919013 3.241005 4.286213 2.741413 21 H 3.707558 3.416278 4.287467 5.302202 3.668230 22 H 2.848131 2.251133 2.745313 3.669460 1.957567 23 H 4.089780 3.820457 3.314170 4.376423 3.003566 24 C 3.902594 4.316462 4.717731 5.753714 4.656183 25 H 4.248194 4.547171 5.413585 6.459020 5.154963 26 H 4.722997 5.034151 4.870637 5.931287 4.911975 27 H 4.117868 4.763027 5.227719 6.188704 5.298113 28 O 4.142057 4.388197 2.880925 3.811987 3.400861 29 H 5.147442 5.730138 4.476881 5.212703 5.150191 30 C 4.853196 5.611626 4.771535 5.436894 5.419220 31 H 5.318714 6.097647 4.996376 5.466889 5.789571 32 O 3.499857 4.323928 4.012316 4.714515 4.496673 33 H 1.093900 1.747403 4.160054 4.523363 3.808609 34 C 5.828147 6.657189 6.194166 6.920928 6.733962 35 H 5.786552 6.546644 6.313445 7.161645 6.708484 36 H 5.829926 6.769257 6.652075 7.315594 7.153501 37 C 7.261737 8.051894 7.216285 7.885158 7.868197 38 H 7.493747 8.170770 7.042927 7.742368 7.713351 39 H 7.528348 8.351004 7.348886 7.886307 8.103963 40 C 8.363632 9.191643 8.621259 9.334921 9.198019 41 H 8.370167 9.278572 8.963085 9.639270 9.515979 42 H 8.341139 9.118722 8.715203 9.522955 9.187077 43 C 9.763498 10.565012 9.730188 10.395677 10.382989 44 H 9.935287 10.654005 9.599720 10.284810 10.263924 45 H 9.962326 10.793857 9.829214 10.396882 10.562818 46 C 10.907303 11.733870 11.107978 11.811090 11.701982 47 H 11.870277 12.681726 11.897861 12.570854 12.536287 48 H 10.960282 11.849741 11.418387 12.095310 11.997994 49 H 10.933918 11.719963 11.218811 11.997318 11.732460 11 12 13 14 15 11 H 0.000000 12 C 2.789967 0.000000 13 H 3.094120 1.092495 0.000000 14 H 2.604203 1.090783 1.766971 0.000000 15 H 3.800660 1.087286 1.769291 1.777744 0.000000 16 C 3.601705 3.970668 4.809065 4.275795 4.202039 17 C 4.457691 4.338311 4.999567 4.966647 4.405305 18 H 5.134105 4.440077 5.158541 5.114520 4.235445 19 H 5.204385 5.401360 6.031571 5.996789 5.499836 20 C 3.321860 4.717368 5.409970 4.876214 5.232711 21 H 4.384618 5.752639 6.455178 5.935938 6.192499 22 H 3.019794 4.654791 5.149873 4.919649 5.298703 23 H 3.029910 4.778292 5.509048 4.689513 5.379185 24 C 4.775618 4.963649 5.936693 5.102074 4.990333 25 H 5.511791 5.936308 6.859563 6.121138 5.990902 26 H 4.680240 5.106054 6.123148 5.008738 5.209753 27 H 5.367884 4.980519 5.984061 5.191546 4.769415 28 O 2.522761 2.865305 3.839747 2.555280 3.282356 29 H 4.249052 3.247470 4.319403 2.910932 3.033918 30 C 4.785169 3.229996 4.269633 3.221540 2.684124 31 H 5.035952 2.974789 3.884002 2.955200 2.218982 32 O 4.292285 2.844506 3.836188 3.228399 2.402700 33 H 5.127266 4.663975 4.893044 5.586237 4.730201 34 C 6.192549 4.750657 5.770617 4.738244 4.108220 35 H 6.273359 5.270919 6.334609 5.244318 4.780595 36 H 6.810048 5.096094 6.035702 5.284126 4.298783 37 C 7.053633 5.583607 6.561612 5.340511 4.937378 38 H 6.718584 5.585173 6.581819 5.145058 5.119205 39 H 7.222715 5.422513 6.297016 5.187228 4.675071 40 C 8.474431 7.061535 8.041379 6.862941 6.371492 41 H 8.942498 7.306636 8.242678 7.258651 6.504230 42 H 8.541459 7.428985 8.463021 7.229069 6.831281 43 C 9.479997 8.068954 9.003486 7.733718 7.397378 44 H 9.230915 8.066575 9.014518 7.596559 7.516317 45 H 9.607190 7.958660 8.812847 7.629589 7.224989 46 C 10.881171 9.502800 10.448987 9.214493 8.800945 47 H 11.615255 10.240870 11.158774 9.881749 9.554289 48 H 11.290648 9.727266 10.644734 9.551356 8.938608 49 H 10.968831 9.815422 10.812594 9.523976 9.176415 16 17 18 19 20 16 C 0.000000 17 C 1.535750 0.000000 18 H 2.147486 1.091666 0.000000 19 H 2.131949 1.094719 1.760230 0.000000 20 C 1.540912 2.551055 3.471791 2.691860 0.000000 21 H 2.143205 2.859122 3.747395 2.570730 1.092040 22 H 2.214464 2.759943 3.807110 2.903678 1.087028 23 H 2.180742 3.492310 4.303865 3.733145 1.090530 24 C 1.529923 2.523128 2.643282 2.790197 2.483309 25 H 2.138531 2.784950 2.996020 2.606051 2.657520 26 H 2.175905 3.478761 3.652718 3.790620 2.740471 27 H 2.173442 2.728346 2.390938 3.116501 3.447548 28 O 2.374351 3.665604 3.978438 4.478123 2.884719 29 H 3.514256 4.499179 4.306852 5.386541 4.544162 30 C 3.592536 4.221190 3.787600 5.150353 4.883350 31 H 4.458916 4.952610 4.493915 5.956175 5.711318 32 O 2.590298 2.915692 2.491163 3.903671 4.016354 33 H 3.501929 2.153862 2.455183 2.500294 4.147267 34 C 4.369207 4.909982 4.268631 5.659515 5.717461 35 H 3.995240 4.642693 4.071166 5.229660 5.262349 36 H 4.755676 4.960614 4.128508 5.682925 6.219904 37 C 5.707636 6.393467 5.795003 7.149493 6.932340 38 H 5.703728 6.622201 6.184387 7.371419 6.747768 39 H 6.259696 6.849224 6.222926 7.699643 7.517828 40 C 6.746718 7.347136 6.652606 7.968721 7.980368 41 H 7.006316 7.384446 6.566431 7.987618 8.350897 42 H 6.516393 7.176673 6.532317 7.674218 7.666864 43 C 8.100012 8.794677 8.136734 9.443330 9.255764 44 H 8.096045 8.960970 8.417083 9.611556 9.117391 45 H 8.497509 9.130205 8.445370 9.865053 9.701817 46 C 9.218894 9.842508 9.127929 10.390536 10.378531 47 H 10.158913 10.837741 10.145884 11.411912 11.279464 48 H 9.457287 9.918888 9.114297 10.453800 10.711491 49 H 9.093971 9.760447 9.086119 10.211300 10.179647 21 22 23 24 25 21 H 0.000000 22 H 1.755174 0.000000 23 H 1.767601 1.771781 0.000000 24 C 2.603726 3.457820 2.788624 0.000000 25 H 2.308607 3.623340 3.096574 1.092564 0.000000 26 H 2.939833 3.788449 2.600526 1.090893 1.767485 27 H 3.610055 4.326918 3.795272 1.086081 1.771381 28 O 3.814721 3.406578 2.528625 2.859553 3.837257 29 H 5.304930 5.187050 4.320110 3.377418 4.455491 30 C 5.595568 5.478211 4.894446 3.473782 4.524299 31 H 6.511059 6.174991 5.707283 4.533849 5.589178 32 O 4.719925 4.496043 4.299517 2.859151 3.847695 33 H 4.508422 3.790574 5.115702 4.667140 4.892086 34 C 6.212085 6.473022 5.753778 3.722163 4.607049 35 H 5.600407 6.135432 5.295321 3.020603 3.783725 36 H 6.663730 6.911759 6.422541 4.181300 4.964435 37 C 7.454462 7.712452 6.788498 4.995011 5.867290 38 H 7.296784 7.553862 6.435342 4.983567 5.876384 39 H 8.140522 8.196701 7.389715 5.760448 6.696507 40 C 8.348390 8.841382 7.872319 5.787633 6.481129 41 H 8.691621 9.171755 8.376734 6.093499 6.739074 42 H 7.908997 8.603926 7.549764 5.367277 5.927276 43 C 9.658208 10.118069 9.031772 7.154279 7.860621 44 H 9.536616 9.996415 8.768529 7.145882 7.867554 45 H 10.196614 10.491626 9.492195 7.707576 8.496629 46 C 10.667862 11.290351 10.192602 8.134525 8.705583 47 H 11.597858 12.186707 11.030405 9.096991 9.690773 48 H 10.984258 11.596640 10.630271 8.401292 8.945607 49 H 10.368205 11.145754 9.983128 7.883526 8.344037 26 27 28 29 30 26 H 0.000000 27 H 1.776554 0.000000 28 O 2.550851 3.264934 0.000000 29 H 3.065873 3.152238 1.991624 0.000000 30 C 3.478357 2.949600 2.697143 1.108916 0.000000 31 H 4.541777 4.011907 3.328050 1.765541 1.104340 32 O 3.249370 2.410246 2.533698 2.033217 1.387758 33 H 5.588034 4.738311 5.174314 5.992516 5.547910 34 C 3.708866 2.902337 3.878972 2.168291 1.536681 35 H 2.960210 2.201032 3.829494 2.485013 2.164361 36 H 4.412367 3.203968 4.648696 3.070208 2.158871 37 C 4.728542 4.275646 4.749783 2.811313 2.548903 38 H 4.490413 4.467872 4.411647 2.581642 2.772365 39 H 5.554449 5.037291 5.138606 3.148926 2.769172 40 C 5.543533 4.974699 6.078015 4.233544 3.927575 41 H 6.036988 5.156162 6.600708 4.763240 4.214703 42 H 5.076986 4.603898 6.053055 4.409508 4.217833 43 C 6.777225 6.417834 7.146956 5.266434 5.115045 44 H 6.613067 6.546958 6.924839 5.144971 5.227263 45 H 7.377162 6.947534 7.411681 5.454871 5.228305 46 C 7.794413 7.355863 8.481817 6.653423 6.450347 47 H 8.691478 8.357429 9.263599 7.424679 7.291346 48 H 8.196580 7.527431 8.905684 7.043305 6.672595 49 H 7.509438 7.154788 8.500616 6.803279 6.670573 31 32 33 34 35 31 H 0.000000 32 O 2.053747 0.000000 33 H 5.949736 4.166697 0.000000 34 C 2.170658 2.443428 6.400729 0.000000 35 H 3.072712 2.730672 6.389164 1.094446 0.000000 36 H 2.550273 2.670320 6.226523 1.096498 1.759351 37 C 2.733039 3.788527 7.871250 1.533424 2.161887 38 H 3.025051 4.083141 8.221860 2.160972 2.512355 39 H 2.495381 4.044160 8.097452 2.162073 3.065857 40 C 4.180358 5.003885 8.887730 2.563153 2.795669 41 H 4.395944 5.123264 8.768268 2.787971 3.113783 42 H 4.717355 5.155700 8.885505 2.788497 2.572713 43 C 5.180862 6.326374 10.323889 3.937849 4.227522 44 H 5.337092 6.504721 10.591649 4.220006 4.416260 45 H 5.059774 6.482090 10.495946 4.222031 4.753077 46 C 6.586487 7.562917 11.403303 5.122788 5.245275 47 H 7.343155 8.472391 12.392660 6.051026 6.222433 48 H 6.765914 7.688550 11.358893 5.284685 5.468125 49 H 6.976294 7.706366 11.446351 5.281641 5.174171 36 37 38 39 40 36 H 0.000000 37 C 2.162344 0.000000 38 H 3.066189 1.097811 0.000000 39 H 2.512405 1.097643 1.755446 0.000000 40 C 2.796725 1.533043 2.158683 2.158183 0.000000 41 H 2.572398 2.159988 3.063619 2.510960 1.097879 42 H 3.117239 2.159814 2.510005 3.063057 1.097808 43 C 4.227565 2.566199 2.791105 2.789255 1.533100 44 H 4.751778 2.788465 2.563596 3.103510 2.157964 45 H 4.415456 2.791853 3.111135 2.565357 2.158247 46 C 5.247421 3.934842 4.218194 4.218915 2.559653 47 H 6.224300 4.743595 4.897246 4.897761 3.510683 48 H 5.179051 4.258868 4.780117 4.445313 2.828056 49 H 5.469153 4.255632 4.439914 4.777840 2.826549 41 42 43 44 45 41 H 0.000000 42 H 1.755408 0.000000 43 C 2.158608 2.158426 0.000000 44 H 3.061792 2.510136 1.096923 0.000000 45 H 2.508148 3.061822 1.096883 1.753943 0.000000 46 C 2.783923 2.780629 1.531692 2.160187 2.160264 47 H 3.788351 3.785232 2.183348 2.501874 2.502802 48 H 2.606663 3.142267 2.180273 3.077903 2.524430 49 H 3.145159 2.601476 2.180095 2.524974 3.077842 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094841 1.767176 0.000000 49 H 1.094825 1.767246 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8258006 0.1658872 0.1565737 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9544942554 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603419887 A.U. after 8 cycles Convg = 0.8158D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000013783 -0.000053057 0.000028297 2 6 -0.000000292 0.000032325 0.000010666 3 6 -0.000033554 -0.000005265 -0.000015568 4 1 0.000019785 -0.000023056 0.000013715 5 1 0.000002193 -0.000003297 0.000001049 6 6 0.000013237 -0.000004676 -0.000000275 7 1 -0.000001417 -0.000000465 0.000003094 8 6 0.000008679 -0.000000854 -0.000021606 9 1 -0.000003232 0.000000474 0.000002010 10 1 -0.000000711 0.000000889 0.000002737 11 1 -0.000001799 0.000001246 0.000002206 12 6 -0.000019959 -0.000002901 -0.000009776 13 1 -0.000006095 0.000000120 -0.000001812 14 1 -0.000001009 0.000002770 0.000000949 15 1 0.000041117 -0.000004343 -0.000000004 16 6 0.000011145 0.000027195 0.000020998 17 6 -0.000048552 -0.000035375 -0.000017586 18 1 0.000041661 0.000032675 0.000039584 19 1 0.000003491 0.000001848 0.000002302 20 6 0.000008393 -0.000008292 -0.000014006 21 1 -0.000001654 0.000001122 0.000006559 22 1 0.000000402 0.000001535 0.000004024 23 1 -0.000001916 0.000001123 0.000002314 24 6 -0.000008209 0.000047241 -0.000005031 25 1 0.000004997 0.000000652 0.000004458 26 1 -0.000001597 0.000008529 0.000000885 27 1 0.000008004 -0.000098718 -0.000043233 28 8 -0.000002760 0.000007293 0.000016906 29 1 -0.000002834 -0.000013147 -0.000057686 30 6 0.000002295 0.000060573 -0.000029262 31 1 -0.000026372 0.000009122 0.000027094 32 8 0.000007263 0.000039813 -0.000009060 33 1 -0.000000998 -0.000005216 0.000002711 34 6 0.000017043 -0.000029292 0.000029620 35 1 -0.000003388 0.000001519 0.000005200 36 1 0.000000343 -0.000003984 0.000000034 37 6 -0.000014401 0.000002491 -0.000002414 38 1 0.000000338 -0.000001323 0.000000789 39 1 0.000002309 0.000001321 0.000000502 40 6 0.000000708 -0.000001839 0.000000473 41 1 -0.000001752 -0.000003068 0.000000649 42 1 0.000003627 0.000003171 0.000001358 43 6 0.000000078 0.000005429 -0.000003492 44 1 0.000000223 0.000003352 0.000000217 45 1 -0.000002091 -0.000001769 -0.000001685 46 6 0.000001707 0.000000503 0.000002282 47 1 -0.000000595 0.000002465 -0.000000953 48 1 0.000000374 0.000000415 -0.000000907 49 1 -0.000000444 0.000002723 0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098718 RMS 0.000018217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042456 RMS 0.000006552 Search for a local minimum. Step number 24 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -1.05D-06 DEPred=-4.86D-07 R= 2.16D+00 SS= 1.41D+00 RLast= 2.11D-02 DXNew= 3.8262D+00 6.3250D-02 Trust test= 2.16D+00 RLast= 2.11D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00052 0.00146 0.00171 0.00222 0.00248 Eigenvalues --- 0.00266 0.00286 0.00329 0.00347 0.00425 Eigenvalues --- 0.00654 0.00811 0.00975 0.01171 0.01353 Eigenvalues --- 0.01557 0.01772 0.01989 0.02210 0.02531 Eigenvalues --- 0.02634 0.02656 0.02904 0.03091 0.03191 Eigenvalues --- 0.03391 0.03430 0.03440 0.03446 0.03506 Eigenvalues --- 0.03784 0.04121 0.04199 0.04267 0.04424 Eigenvalues --- 0.04566 0.04659 0.04790 0.04792 0.04819 Eigenvalues --- 0.04841 0.04998 0.05135 0.05149 0.05215 Eigenvalues --- 0.05415 0.05449 0.05491 0.05674 0.05760 Eigenvalues --- 0.05774 0.05781 0.05976 0.06046 0.06336 Eigenvalues --- 0.06425 0.06998 0.07319 0.07414 0.07793 Eigenvalues --- 0.08027 0.08341 0.08440 0.08478 0.08524 Eigenvalues --- 0.08703 0.09001 0.09418 0.09677 0.10191 Eigenvalues --- 0.10545 0.11132 0.11277 0.11401 0.12162 Eigenvalues --- 0.12283 0.12317 0.12346 0.13638 0.14679 Eigenvalues --- 0.15991 0.15999 0.16001 0.16002 0.16006 Eigenvalues --- 0.16010 0.16053 0.16107 0.16196 0.16515 Eigenvalues --- 0.19977 0.21520 0.21903 0.21915 0.22059 Eigenvalues --- 0.22211 0.23154 0.23843 0.24180 0.25316 Eigenvalues --- 0.26225 0.26738 0.27276 0.27763 0.27903 Eigenvalues --- 0.28101 0.28485 0.28890 0.29160 0.29279 Eigenvalues --- 0.29338 0.29960 0.30712 0.31741 0.32595 Eigenvalues --- 0.33369 0.33925 0.33980 0.34030 0.34035 Eigenvalues --- 0.34065 0.34124 0.34144 0.34260 0.34261 Eigenvalues --- 0.34301 0.34352 0.34373 0.34383 0.34543 Eigenvalues --- 0.34621 0.34630 0.34738 0.34786 0.34925 Eigenvalues --- 0.34931 0.34969 0.35366 0.35446 0.36392 Eigenvalues --- 0.762701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.18920917D-08. DIIS coeffs: 1.87378 -1.10963 -0.03394 0.46308 -0.19328 Iteration 1 RMS(Cart)= 0.00069432 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97749 -0.00002 -0.00023 -0.00004 -0.00027 2.97721 R2 2.97472 0.00001 -0.00001 -0.00004 -0.00005 2.97468 R3 2.35728 -0.00001 -0.00016 0.00000 -0.00016 2.35713 R4 4.59235 -0.00001 -0.00077 0.00029 -0.00048 4.59188 R5 4.95786 0.00000 -0.00005 0.00016 0.00011 4.95797 R6 3.45017 -0.00001 0.00076 -0.00005 0.00071 3.45089 R7 2.90305 -0.00002 -0.00010 0.00003 -0.00007 2.90298 R8 2.91132 0.00001 0.00009 -0.00005 0.00005 2.91137 R9 2.89289 -0.00001 -0.00004 0.00001 -0.00002 2.89287 R10 2.06278 0.00001 -0.00004 0.00001 -0.00002 2.06276 R11 2.06887 0.00000 -0.00001 0.00001 0.00000 2.06888 R12 2.89054 0.00000 -0.00001 0.00000 -0.00001 2.89054 R13 4.72765 0.00001 -0.00082 -0.00010 -0.00092 4.72673 R14 2.06803 0.00000 0.00001 -0.00002 0.00000 2.06802 R15 2.89080 0.00001 0.00006 0.00002 0.00009 2.89089 R16 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 R17 2.06364 0.00000 -0.00002 0.00000 -0.00001 2.06363 R18 2.05424 0.00000 0.00001 -0.00001 0.00000 2.05423 R19 2.06092 0.00000 0.00002 -0.00001 0.00001 2.06093 R20 2.06452 0.00000 -0.00001 0.00000 -0.00001 2.06451 R21 2.06128 0.00000 -0.00002 -0.00001 -0.00003 2.06125 R22 2.05467 0.00000 0.00003 -0.00002 0.00001 2.05468 R23 5.07226 0.00002 0.00261 0.00056 0.00317 5.07543 R24 4.54044 0.00000 0.00141 0.00035 0.00176 4.54220 R25 2.90215 -0.00001 -0.00009 0.00006 -0.00002 2.90212 R26 2.91190 0.00000 0.00014 -0.00005 0.00008 2.91199 R27 2.89113 0.00000 -0.00017 0.00003 -0.00014 2.89100 R28 2.06295 0.00001 0.00006 0.00001 0.00007 2.06302 R29 2.06872 0.00000 0.00003 0.00000 0.00002 2.06874 R30 4.70762 0.00002 0.00030 0.00029 0.00059 4.70820 R31 2.06366 0.00000 0.00000 -0.00001 0.00000 2.06365 R32 2.05419 0.00000 0.00001 -0.00001 0.00000 2.05419 R33 2.06080 0.00000 0.00001 0.00001 0.00001 2.06082 R34 2.06465 0.00000 -0.00001 0.00001 0.00000 2.06464 R35 2.06149 0.00000 0.00001 0.00001 0.00001 2.06150 R36 2.05240 -0.00002 -0.00005 -0.00001 -0.00005 2.05234 R37 4.55471 -0.00004 -0.00167 -0.00080 -0.00247 4.55223 R38 3.76362 -0.00002 -0.00098 0.00036 -0.00062 3.76300 R39 5.09686 0.00000 -0.00034 0.00022 -0.00012 5.09674 R40 4.78800 0.00000 0.00040 -0.00002 0.00037 4.78837 R41 2.09555 0.00003 0.00012 0.00002 0.00014 2.09569 R42 2.08690 0.00000 0.00002 0.00001 0.00003 2.08693 R43 2.62248 0.00001 -0.00027 0.00006 -0.00021 2.62227 R44 2.90391 0.00000 0.00013 -0.00001 0.00012 2.90403 R45 2.06820 0.00000 -0.00001 0.00000 -0.00001 2.06819 R46 2.07208 0.00000 0.00000 0.00001 0.00000 2.07208 R47 2.89775 0.00001 0.00002 0.00000 0.00002 2.89777 R48 2.07456 0.00000 0.00001 -0.00001 0.00000 2.07456 R49 2.07424 0.00000 0.00001 -0.00001 0.00000 2.07425 R50 2.89703 0.00000 -0.00001 0.00001 0.00000 2.89703 R51 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 R52 2.07456 0.00000 0.00001 0.00000 0.00000 2.07456 R53 2.89714 0.00000 -0.00001 0.00000 0.00000 2.89713 R54 2.07288 0.00000 0.00000 -0.00001 0.00000 2.07288 R55 2.07281 0.00000 0.00000 0.00000 0.00001 2.07281 R56 2.89448 0.00000 -0.00001 0.00001 0.00000 2.89448 R57 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R58 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R59 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A1 2.06627 0.00000 0.00026 -0.00007 0.00019 2.06646 A2 1.99147 0.00000 0.00009 0.00006 0.00015 1.99162 A3 2.04545 0.00001 0.00022 0.00002 0.00024 2.04569 A4 1.89994 0.00000 0.00000 0.00004 0.00004 1.89998 A5 1.72300 0.00000 -0.00008 0.00000 -0.00008 1.72292 A6 1.99139 0.00000 0.00008 -0.00004 0.00004 1.99143 A7 2.11578 0.00000 -0.00060 0.00004 -0.00056 2.11522 A8 2.01440 0.00000 -0.00049 0.00001 -0.00048 2.01393 A9 1.72772 0.00000 -0.00041 0.00004 -0.00037 1.72735 A10 0.95782 0.00001 0.00003 -0.00003 0.00000 0.95782 A11 1.91497 0.00001 -0.00003 0.00003 0.00001 1.91498 A12 1.88544 0.00000 -0.00011 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-0.00038 0.00011 -0.00027 -2.51257 D173 -2.93968 0.00000 -0.00015 -0.00027 -0.00042 -2.94010 D174 2.28630 -0.00001 0.00033 -0.00032 0.00001 2.28631 D175 -0.36217 -0.00001 -0.00058 0.00001 -0.00057 -0.36274 D176 -0.78955 -0.00002 -0.00035 -0.00037 -0.00072 -0.79027 D177 0.31188 0.00000 -0.00101 0.00024 -0.00077 0.31111 D178 -1.72264 0.00000 -0.00106 0.00024 -0.00082 -1.72346 D179 2.44046 0.00000 -0.00103 0.00027 -0.00076 2.43970 D180 2.41216 0.00000 -0.00105 0.00013 -0.00092 2.41124 D181 0.37764 0.00000 -0.00110 0.00014 -0.00097 0.37667 D182 -1.74244 0.00000 -0.00107 0.00016 -0.00091 -1.74335 D183 -0.32562 0.00000 -0.00108 0.00019 -0.00089 -0.32650 D184 -2.36014 0.00000 -0.00113 0.00019 -0.00094 -2.36108 D185 1.80296 0.00000 -0.00110 0.00022 -0.00088 1.80208 D186 -1.02975 -0.00001 -0.00041 -0.00001 -0.00042 -1.03016 D187 -3.06427 -0.00001 -0.00046 -0.00001 -0.00047 -3.06474 D188 1.09883 -0.00001 -0.00043 0.00002 -0.00041 1.09842 D189 -3.04246 0.00000 -0.00042 0.00010 -0.00032 -3.04278 D190 1.20620 0.00000 -0.00047 0.00010 -0.00037 1.20583 D191 -0.91388 0.00000 -0.00043 0.00012 -0.00031 -0.91420 D192 1.08082 0.00000 -0.00058 0.00016 -0.00043 1.08039 D193 -0.95371 0.00000 -0.00063 0.00016 -0.00048 -0.95418 D194 -3.07379 0.00000 -0.00060 0.00018 -0.00042 -3.07421 D195 -1.01634 0.00000 -0.00035 -0.00004 -0.00039 -1.01673 D196 1.00611 0.00000 -0.00033 -0.00006 -0.00038 1.00573 D197 3.13676 0.00000 -0.00029 -0.00011 -0.00040 3.13636 D198 1.11193 0.00000 -0.00025 0.00001 -0.00024 1.11169 D199 3.13438 0.00000 -0.00023 0.00000 -0.00023 3.13415 D200 -1.01815 0.00000 -0.00019 -0.00006 -0.00025 -1.01840 D201 -3.13149 0.00000 -0.00029 -0.00001 -0.00030 -3.13179 D202 -1.10904 0.00000 -0.00027 -0.00002 -0.00029 -1.10933 D203 1.02161 0.00000 -0.00024 -0.00008 -0.00031 1.02130 D204 -1.00919 0.00000 0.00006 -0.00031 -0.00025 -1.00944 D205 1.01077 0.00000 0.00004 -0.00031 -0.00027 1.01050 D206 -3.14098 0.00000 0.00004 -0.00030 -0.00026 -3.14124 D207 -3.14075 0.00000 0.00014 -0.00038 -0.00024 -3.14099 D208 -1.12079 0.00000 0.00012 -0.00037 -0.00026 -1.12105 D209 1.01065 0.00000 0.00011 -0.00036 -0.00025 1.01040 D210 1.12415 0.00000 0.00012 -0.00038 -0.00025 1.12390 D211 -3.13908 0.00000 0.00010 -0.00038 -0.00027 -3.13935 D212 -1.00764 0.00000 0.00010 -0.00037 -0.00026 -1.00790 D213 -1.00572 0.00000 0.00006 -0.00017 -0.00011 -1.00583 D214 1.01258 0.00000 0.00006 -0.00017 -0.00011 1.01246 D215 -3.13792 0.00000 0.00004 -0.00015 -0.00011 -3.13803 D216 -3.13859 0.00000 0.00005 -0.00017 -0.00011 -3.13870 D217 -1.12029 0.00000 0.00005 -0.00017 -0.00012 -1.12041 D218 1.01240 0.00000 0.00003 -0.00015 -0.00012 1.01228 D219 1.12680 0.00000 0.00007 -0.00016 -0.00010 1.12670 D220 -3.13809 0.00000 0.00006 -0.00017 -0.00010 -3.13819 D221 -1.00540 0.00000 0.00004 -0.00014 -0.00010 -1.00550 D222 3.14012 0.00000 -0.00019 0.00015 -0.00004 3.14007 D223 -1.04676 0.00000 -0.00021 0.00016 -0.00005 -1.04681 D224 1.04381 0.00000 -0.00021 0.00016 -0.00005 1.04376 D225 1.01055 0.00000 -0.00022 0.00017 -0.00005 1.01050 D226 3.10685 0.00000 -0.00024 0.00019 -0.00005 3.10680 D227 -1.08576 0.00000 -0.00023 0.00018 -0.00005 -1.08581 D228 -1.01284 0.00000 -0.00021 0.00017 -0.00004 -1.01288 D229 1.08346 0.00000 -0.00023 0.00019 -0.00004 1.08342 D230 -3.10915 0.00000 -0.00022 0.00018 -0.00004 -3.10919 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004067 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-2.098437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456222 -0.024426 -0.334986 2 6 0 2.590704 -1.117589 -0.326940 3 6 0 3.769897 -0.634563 0.531004 4 1 0 3.474741 -0.685308 1.580680 5 1 0 4.586520 -1.349564 0.387859 6 6 0 4.241905 0.784552 0.210044 7 1 0 4.661909 0.836635 -0.799157 8 6 0 3.006271 -1.384017 -1.786343 9 1 0 3.620295 -2.286974 -1.799292 10 1 0 3.597321 -0.583928 -2.224752 11 1 0 2.130563 -1.559937 -2.412110 12 6 0 2.005785 -2.413290 0.240950 13 1 0 2.757104 -3.199192 0.134111 14 1 0 1.116058 -2.718732 -0.311197 15 1 0 1.759823 -2.311678 1.295171 16 6 0 1.871641 1.484455 -0.504079 17 6 0 3.095344 1.783907 0.374196 18 1 0 2.776606 1.798838 1.418226 19 1 0 3.431589 2.795080 0.123382 20 6 0 2.156655 1.736468 -1.997332 21 1 0 2.223667 2.816266 -2.145965 22 1 0 3.091927 1.303669 -2.343142 23 1 0 1.342064 1.358056 -2.615814 24 6 0 0.684215 2.358974 -0.097046 25 1 0 0.936029 3.398508 -0.319868 26 1 0 -0.209883 2.097793 -0.664879 27 1 0 0.475733 2.269263 0.965027 28 8 0 0.440670 -0.348756 -0.982531 29 1 0 -0.685866 -0.639079 0.633600 30 6 0 -0.211814 -0.518691 1.628908 31 1 0 -0.170861 -1.531350 2.067595 32 8 0 1.068592 -0.014763 1.449504 33 1 0 5.055630 1.055050 0.889234 34 6 0 -1.101081 0.380970 2.501490 35 1 0 -1.225115 1.354282 2.016645 36 1 0 -0.595014 0.564204 3.456808 37 6 0 -2.477771 -0.241737 2.762991 38 1 0 -2.977562 -0.433165 1.804475 39 1 0 -2.350033 -1.220921 3.242264 40 6 0 -3.384867 0.631209 3.637842 41 1 0 -2.886212 0.824152 4.596722 42 1 0 -3.515802 1.610398 3.159060 43 6 0 -4.762645 0.013338 3.903075 44 1 0 -5.259730 -0.182211 2.945003 45 1 0 -4.632665 -0.963573 4.384644 46 6 0 -5.663560 0.894567 4.773634 47 1 0 -6.637724 0.426641 4.942439 48 1 0 -5.208754 1.078485 5.752410 49 1 0 -5.838672 1.866950 4.301985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575474 0.000000 3 C 2.544660 1.536189 0.000000 4 H 2.860237 2.146486 1.091564 0.000000 5 H 3.475235 2.132611 1.094802 1.760713 0.000000 6 C 2.951531 2.575453 1.529606 2.151202 2.169061 7 H 3.351613 2.886498 2.174727 3.064197 2.488806 8 C 2.521423 1.540629 2.552431 3.470519 2.688034 9 H 3.456374 2.143674 2.860616 3.743091 2.568259 10 H 2.910080 2.213541 2.761619 3.808756 2.896627 11 H 2.669639 2.180673 3.493659 4.302809 3.730389 12 C 2.518014 1.530840 2.521923 2.634129 2.795226 13 H 3.462872 2.138534 2.785785 2.987838 2.613862 14 H 2.715798 2.176807 3.477920 3.643816 3.795709 15 H 2.825085 2.178865 2.727097 2.380659 3.120752 16 C 1.574131 2.705377 3.027377 3.409402 4.024647 17 C 2.541600 3.027364 2.515672 2.774269 3.470221 18 H 2.853324 3.403779 2.774027 2.585491 3.774901 19 H 3.473009 4.027264 3.470311 3.773418 4.310672 20 C 2.520863 3.335304 3.823195 4.517136 4.595321 21 H 3.455163 4.349573 4.633056 5.264418 5.418254 22 H 2.910680 3.190421 3.532294 4.415762 4.090454 23 H 2.669544 3.595395 4.446050 5.131687 5.184568 24 C 2.516586 3.971654 4.344783 4.457516 5.405216 25 H 3.462270 4.809692 5.002045 5.170561 6.030850 26 H 2.718189 4.277402 4.973384 5.134651 5.999834 27 H 2.812900 4.196790 4.412720 4.254711 5.507050 28 O 1.247338 2.375615 3.668273 3.986089 4.479693 29 H 2.429918 3.447828 4.456946 4.267288 5.325714 30 C 2.623647 3.469600 4.131929 3.690633 5.025391 31 H 3.269650 3.678482 4.323760 3.774027 5.048487 32 O 1.826131 2.586271 2.919733 2.501278 3.909552 33 H 3.952180 3.503613 2.153191 2.450746 2.500722 34 C 3.840539 4.886202 5.351686 4.787795 6.309595 35 H 3.823686 5.114978 5.577882 5.141851 6.613533 36 H 4.351064 5.224363 5.389788 4.652316 6.318960 37 C 5.012084 6.000352 6.646008 6.084982 7.534769 38 H 4.939919 6.001412 6.869533 6.461104 7.749962 39 H 5.358722 6.095964 6.719247 6.080767 7.501996 40 C 6.296774 7.381411 7.902231 7.281438 8.833394 41 H 6.625599 7.616390 7.934840 7.199770 8.847671 42 H 6.293014 7.542116 8.063989 7.525239 9.060273 43 C 7.525749 8.558256 9.197549 8.586975 10.080730 44 H 7.475777 8.556275 9.357680 8.854686 10.239645 45 H 7.760893 8.625532 9.249964 8.583104 10.055678 46 C 8.811007 9.909464 10.456014 9.808134 11.372566 47 H 9.672985 10.738476 11.353655 10.714466 12.242661 48 H 9.093663 10.129796 10.526812 9.793741 11.428964 49 H 8.848406 10.069200 10.620850 10.032904 11.590986 6 7 8 9 10 6 C 0.000000 7 H 1.094351 0.000000 8 C 3.196098 2.940572 0.000000 9 H 3.722647 3.441244 1.092027 0.000000 10 H 2.866437 2.276767 1.087053 1.755537 0.000000 11 H 4.102449 3.840948 1.090595 1.767323 1.771743 12 C 3.902228 4.324215 2.484007 2.604839 3.458213 13 H 4.252131 4.559295 2.654258 2.305490 3.620747 14 H 4.723940 5.044978 2.744162 2.944833 3.791536 15 H 4.113984 4.766570 3.451074 3.610771 4.330286 16 C 2.572546 2.879643 3.340617 4.354199 3.196389 17 C 1.529791 2.174445 3.835571 4.644534 3.551501 18 H 2.153040 3.065451 4.522452 5.268595 4.429722 19 H 2.169412 2.490036 4.614412 5.436870 4.118119 20 C 3.182283 2.919182 3.240956 4.285971 2.740708 21 H 3.708360 3.417288 4.287677 5.302246 3.668032 22 H 2.847928 2.250967 2.746091 3.669831 1.957668 23 H 4.089433 3.820143 3.313091 4.375304 3.001736 24 C 3.902598 4.316541 4.717589 5.753524 4.655534 25 H 4.247634 4.546988 5.413779 6.459001 5.154693 26 H 4.723189 5.034174 4.870763 5.931554 4.911175 27 H 4.118061 4.763281 5.226865 6.187813 5.297142 28 O 4.141982 4.388353 2.881005 3.812322 3.400422 29 H 5.146752 5.729679 4.476933 5.213208 5.149652 30 C 4.852549 5.611202 4.771666 5.437318 5.418899 31 H 5.318496 6.097646 4.996870 5.467782 5.789736 32 O 3.499298 4.323573 4.012500 4.714743 4.496507 33 H 1.093900 1.747395 4.160245 4.522995 3.809177 34 C 5.827616 6.656874 6.194436 6.921419 6.733749 35 H 5.785906 6.546278 6.313923 7.162270 6.708353 36 H 5.829736 6.769247 6.652477 7.316053 7.153601 37 C 7.261188 8.051511 7.216368 7.885672 7.867746 38 H 7.493046 8.170239 7.043035 7.743090 7.712748 39 H 7.527943 8.350686 7.348706 7.886607 8.103397 40 C 8.363071 9.191287 8.621459 9.335443 9.197691 41 H 8.369860 9.278459 8.963308 9.639643 9.515850 42 H 8.340308 9.118177 8.715559 9.523583 9.186785 43 C 9.762949 10.564612 9.730269 10.396254 10.382486 44 H 9.934571 10.653437 9.599831 10.285582 10.263289 45 H 9.961989 10.793594 9.829100 10.397298 10.562241 46 C 10.906727 11.733485 11.108159 11.811668 11.701592 47 H 11.869709 12.681314 11.897968 12.571459 12.535790 48 H 10.959889 11.849536 11.418553 12.095727 11.997737 49 H 10.933142 11.719446 11.219160 11.998029 11.732138 11 12 13 14 15 11 H 0.000000 12 C 2.789715 0.000000 13 H 3.092403 1.092491 0.000000 14 H 2.604969 1.090768 1.766968 0.000000 15 H 3.800854 1.087292 1.769269 1.777792 0.000000 16 C 3.602214 3.970577 4.809146 4.274914 4.202431 17 C 4.458205 4.338359 5.000333 4.965994 4.405182 18 H 5.135194 4.440965 5.160391 5.114368 4.236193 19 H 5.204571 5.401284 6.032109 5.996054 5.499715 20 C 3.322500 4.717326 5.409652 4.875931 5.233119 21 H 4.385277 5.752660 6.455156 5.935434 6.192930 22 H 3.021459 4.655429 5.150208 4.920627 5.299297 23 H 3.029506 4.777518 5.507534 4.688554 5.379337 24 C 4.775909 4.963395 5.936625 5.100534 4.991010 25 H 5.512764 5.935984 6.859451 6.119895 5.991094 26 H 4.680758 5.106817 6.123679 5.008205 5.212002 27 H 5.367149 4.979122 5.983233 5.188339 4.768952 28 O 2.523171 2.865099 3.838977 2.554138 3.283466 29 H 4.249306 3.247612 4.319457 2.909386 3.035895 30 C 4.785473 3.230120 4.270126 3.219849 2.685802 31 H 5.036380 2.975271 3.884976 2.953758 2.221056 32 O 4.292715 2.844620 3.836915 3.227037 2.403629 33 H 5.127675 4.663820 4.894079 5.585938 4.728846 34 C 6.193070 4.750847 5.771277 4.736567 4.109785 35 H 6.274322 5.271281 6.335308 5.243031 4.782221 36 H 6.810650 5.096212 6.036569 5.282357 4.299841 37 C 7.053798 5.583781 6.562124 5.338702 4.939267 38 H 6.718790 5.585629 6.582356 5.143695 5.121622 39 H 7.222369 5.422433 6.297382 5.185008 4.676734 40 C 8.474845 7.061655 8.041885 6.861146 6.373109 41 H 8.942910 7.306532 8.243131 7.256573 6.505329 42 H 8.542271 7.429223 8.463558 7.227598 6.832933 43 C 9.480141 8.069159 9.004003 7.731975 7.399287 44 H 9.231101 8.067052 9.015149 7.595225 7.518690 45 H 9.606913 7.958700 8.813269 7.627537 7.226765 46 C 10.881537 9.502946 10.449479 9.212744 8.802631 47 H 11.615453 10.241067 11.159278 9.880040 9.556137 48 H 11.290980 9.727191 10.645125 9.549315 8.939868 49 H 10.969564 9.815700 10.813156 9.522509 9.178180 16 17 18 19 20 16 C 0.000000 17 C 1.535737 0.000000 18 H 2.147803 1.091703 0.000000 19 H 2.131873 1.094732 1.760148 0.000000 20 C 1.540957 2.550987 3.471926 2.691383 0.000000 21 H 2.143230 2.859510 3.747581 2.570887 1.092037 22 H 2.214483 2.759451 3.806903 2.902313 1.087030 23 H 2.180792 3.492205 4.304146 3.732873 1.090538 24 C 1.529849 2.523155 2.643464 2.790490 2.483280 25 H 2.138434 2.784116 2.994603 2.605459 2.658230 26 H 2.175955 3.478897 3.653467 3.790499 2.739797 27 H 2.173190 2.728922 2.391800 3.118002 3.447454 28 O 2.374291 3.665550 3.978994 4.477985 2.884889 29 H 3.513481 4.498411 4.306715 5.385834 4.543672 30 C 3.592076 4.220610 3.787609 5.149958 4.883135 31 H 4.458744 4.952436 4.494373 5.956140 5.711356 32 O 2.590179 2.915343 2.491474 3.903533 4.016388 33 H 3.501928 2.153885 2.454996 2.500349 4.147367 34 C 4.369004 4.909541 4.268521 5.659366 5.717484 35 H 3.995108 4.642045 4.070566 5.229267 5.262551 36 H 4.756035 4.960737 4.128918 5.683491 6.220412 37 C 5.707089 6.392901 5.794896 7.149148 6.931946 38 H 5.702758 6.621275 6.183969 7.370539 6.746942 39 H 6.259127 6.848864 6.223222 7.699535 7.517297 40 C 6.746436 7.346647 6.652353 7.968552 7.980303 41 H 7.006521 7.384434 6.566609 7.988112 8.351310 42 H 6.516055 7.175849 6.531494 7.673659 7.666879 43 C 8.099440 8.794083 8.136510 9.442967 9.255306 44 H 8.095084 8.960018 8.416550 9.610662 9.116511 45 H 8.496967 9.129867 8.445582 9.864990 9.701273 46 C 9.218539 9.841969 9.127588 10.390308 10.378368 47 H 10.158386 10.837141 10.145571 11.411567 11.279059 48 H 9.457296 9.918712 9.114276 10.454098 10.711708 49 H 9.093595 9.759665 9.085358 10.210773 10.179571 21 22 23 24 25 21 H 0.000000 22 H 1.755194 0.000000 23 H 1.767585 1.771815 0.000000 24 C 2.603286 3.457700 2.789049 0.000000 25 H 2.309036 3.623518 3.098334 1.092562 0.000000 26 H 2.938024 3.788027 2.600365 1.090899 1.767486 27 H 3.610092 4.326757 3.795162 1.086054 1.771447 28 O 3.814449 3.407482 2.528504 2.859231 3.837511 29 H 5.303845 5.187194 4.319692 3.376283 4.454409 30 C 5.594924 5.478401 4.894321 3.473146 4.523243 31 H 6.510731 6.175574 5.707182 4.533370 5.588263 32 O 4.719780 4.496255 4.299561 2.859054 3.846904 33 H 4.509361 3.790277 5.115442 4.667144 4.891303 34 C 6.211559 6.473264 5.754168 3.721851 4.606020 35 H 5.599894 6.135728 5.296234 3.020370 3.782684 36 H 6.663919 6.912291 6.423333 4.181806 4.963936 37 C 7.453372 7.712484 6.788374 4.994163 5.865956 38 H 7.295037 7.553675 6.434795 4.982011 5.874585 39 H 8.139449 8.196661 7.389166 5.759627 6.695231 40 C 8.347607 8.841562 7.872762 5.787226 6.480089 41 H 8.691560 9.172230 8.377592 6.093857 6.738672 42 H 7.908154 8.604091 7.550609 5.366818 5.926135 43 C 9.656907 10.118028 9.031702 7.153409 7.859231 44 H 9.534676 9.996124 8.768055 7.144380 7.865645 45 H 10.195359 10.491559 9.491773 7.706756 8.495325 46 C 10.666870 11.290456 10.193013 8.134018 8.704484 47 H 11.596553 12.186672 11.030491 9.096214 9.689458 48 H 10.983856 11.596981 10.631018 8.401361 8.945022 49 H 10.367187 11.145878 9.983881 7.882996 8.342887 26 27 28 29 30 26 H 0.000000 27 H 1.776532 0.000000 28 O 2.551416 3.263164 0.000000 29 H 3.066444 3.149224 1.991293 0.000000 30 C 3.479576 2.947227 2.697077 1.108989 0.000000 31 H 4.542974 4.009788 3.328027 1.765707 1.104355 32 O 3.250847 2.408937 2.533896 2.033124 1.387648 33 H 5.588221 4.738726 5.174170 5.991678 5.547049 34 C 3.710473 2.900467 3.879162 2.168391 1.536745 35 H 2.962106 2.199085 3.830174 2.485375 2.164520 36 H 4.414581 3.203544 4.649072 3.070285 2.158871 37 C 4.729377 4.273287 4.749493 2.811248 2.549002 38 H 4.490379 4.464642 4.411217 2.581708 2.772634 39 H 5.555166 5.035091 5.137858 3.148511 2.769120 40 C 5.544798 4.973066 6.078068 4.233640 3.927639 41 H 6.038985 5.155601 6.600903 4.763287 4.214683 42 H 5.078302 4.602198 6.053489 4.409834 4.217905 43 C 6.777816 6.415756 7.146660 5.266426 5.115169 44 H 6.612913 6.544124 6.924436 5.145050 5.227503 45 H 7.377713 6.945555 7.411025 5.454618 5.228377 46 C 7.795368 7.354331 8.481798 6.653524 6.450437 47 H 8.692060 8.355616 9.263378 7.424720 7.291465 48 H 8.198127 7.526644 8.905753 7.043348 6.672604 49 H 7.510412 7.153240 8.500917 6.803575 6.670694 31 32 33 34 35 31 H 0.000000 32 O 2.053853 0.000000 33 H 5.949303 4.165919 0.000000 34 C 2.170378 2.443514 6.399911 0.000000 35 H 3.072608 2.730755 6.388142 1.094438 0.000000 36 H 2.549738 2.670592 6.226006 1.096500 1.759352 37 C 2.732858 3.788595 7.870499 1.533434 2.161817 38 H 3.025361 4.083188 8.220987 2.160977 2.512180 39 H 2.494996 4.044231 8.096953 2.162101 3.065820 40 C 4.179973 5.003938 8.886871 2.563121 2.795647 41 H 4.395225 5.123400 8.767647 2.788028 3.114014 42 H 4.717044 5.155618 8.884254 2.788327 2.572538 43 C 5.180688 6.326462 10.323126 3.937847 4.227395 44 H 5.337285 6.504784 10.590735 4.219981 4.415968 45 H 5.059525 6.482254 10.495514 4.222103 4.753027 46 C 6.586157 7.562974 11.402427 5.122756 5.245199 47 H 7.342941 8.472469 12.391848 6.051010 6.222309 48 H 6.765313 7.688645 11.358196 5.284693 5.468216 49 H 6.976032 7.706347 11.445168 5.281542 5.174023 36 37 38 39 40 36 H 0.000000 37 C 2.162336 0.000000 38 H 3.066184 1.097811 0.000000 39 H 2.512527 1.097644 1.755445 0.000000 40 C 2.796523 1.533043 2.158709 2.158182 0.000000 41 H 2.572268 2.159979 3.063631 2.510850 1.097878 42 H 3.116757 2.159810 2.510130 3.063055 1.097810 43 C 4.227500 2.566223 2.791059 2.789402 1.533097 44 H 4.751700 2.788542 2.563606 3.103807 2.157960 45 H 4.415610 2.791841 3.110944 2.565477 2.158251 46 C 5.247220 3.934859 4.218218 4.218986 2.559653 47 H 6.224176 4.743620 4.897231 4.897892 3.510684 48 H 5.178886 4.258858 4.780114 4.445265 2.828077 49 H 5.468767 4.255669 4.440049 4.777924 2.826535 41 42 43 44 45 41 H 0.000000 42 H 1.755404 0.000000 43 C 2.158603 2.158421 0.000000 44 H 3.061786 2.510091 1.096921 0.000000 45 H 2.508194 3.061825 1.096886 1.753939 0.000000 46 C 2.783867 2.780670 1.531694 2.160190 2.160264 47 H 3.788321 3.785251 2.183350 2.501863 2.502816 48 H 2.606626 3.142369 2.180273 3.077903 2.524413 49 H 3.145047 2.601504 2.180101 2.525002 3.077847 46 47 48 49 46 C 0.000000 47 H 1.093822 0.000000 48 H 1.094841 1.767175 0.000000 49 H 1.094826 1.767245 1.766976 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8258071 0.1658925 0.1565821 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9718980962 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02035 SCF Done: E(RB3LYP) = -795.603420393 A.U. after 8 cycles Convg = 0.5100D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003651 0.000018446 0.000100833 2 6 0.000005466 0.000017137 -0.000018401 3 6 -0.000024026 0.000005375 -0.000008572 4 1 0.000029463 -0.000012797 0.000020012 5 1 -0.000001726 -0.000005688 0.000001308 6 6 0.000005427 0.000000126 -0.000002394 7 1 -0.000000337 -0.000001755 0.000000972 8 6 0.000002388 0.000001080 -0.000009976 9 1 -0.000002040 0.000000137 -0.000000915 10 1 0.000000623 -0.000000895 0.000001282 11 1 -0.000000257 0.000000234 0.000000916 12 6 -0.000008569 -0.000006268 0.000002159 13 1 -0.000004258 -0.000000534 -0.000000699 14 1 -0.000002382 0.000001439 -0.000002727 15 1 0.000014034 -0.000008203 0.000002000 16 6 0.000043656 -0.000006795 -0.000038735 17 6 -0.000010337 -0.000009918 -0.000001467 18 1 0.000024118 0.000005003 0.000005262 19 1 -0.000000287 0.000000480 0.000002876 20 6 0.000002348 -0.000001511 -0.000005772 21 1 0.000001398 0.000002627 0.000003377 22 1 0.000002246 0.000002578 0.000002215 23 1 0.000002199 0.000003571 0.000005047 24 6 -0.000020848 0.000051464 0.000004110 25 1 0.000004122 0.000002377 0.000007989 26 1 0.000004473 0.000003841 -0.000000901 27 1 0.000005624 -0.000072976 -0.000036459 28 8 -0.000033740 -0.000010162 -0.000016715 29 1 -0.000001048 -0.000024090 -0.000025316 30 6 -0.000067169 0.000054567 -0.000010242 31 1 0.000002950 -0.000004313 -0.000007709 32 8 0.000014897 0.000009086 0.000005354 33 1 -0.000001633 -0.000003638 0.000001326 34 6 0.000019635 -0.000025929 0.000022810 35 1 -0.000000109 0.000004314 0.000002428 36 1 0.000000836 -0.000000762 -0.000000697 37 6 -0.000006104 -0.000000299 -0.000003920 38 1 -0.000000412 0.000000082 0.000001607 39 1 0.000002812 0.000001208 0.000000723 40 6 -0.000000667 0.000000487 0.000000064 41 1 -0.000001220 -0.000002843 0.000000506 42 1 0.000002816 0.000002737 0.000001537 43 6 -0.000000025 0.000002185 -0.000003196 44 1 -0.000000315 0.000003494 -0.000000442 45 1 -0.000002197 -0.000000570 -0.000001853 46 6 0.000001597 0.000000890 0.000001868 47 1 -0.000000252 0.000002184 -0.000001057 48 1 0.000000745 0.000000686 -0.000000718 49 1 -0.000000265 0.000002112 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100833 RMS 0.000016653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033656 RMS 0.000005268 Search for a local minimum. Step number 25 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -5.06D-07 DEPred=-2.10D-07 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.44D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00051 0.00130 0.00142 0.00222 0.00246 Eigenvalues --- 0.00254 0.00288 0.00329 0.00347 0.00433 Eigenvalues --- 0.00520 0.00762 0.00963 0.01169 0.01396 Eigenvalues --- 0.01551 0.01838 0.01980 0.02207 0.02447 Eigenvalues --- 0.02588 0.02639 0.02901 0.03089 0.03182 Eigenvalues --- 0.03392 0.03429 0.03440 0.03446 0.03506 Eigenvalues --- 0.03813 0.04155 0.04180 0.04202 0.04436 Eigenvalues --- 0.04493 0.04668 0.04781 0.04792 0.04800 Eigenvalues --- 0.04822 0.04994 0.05147 0.05152 0.05213 Eigenvalues --- 0.05399 0.05449 0.05491 0.05594 0.05773 Eigenvalues --- 0.05775 0.05781 0.05971 0.06062 0.06272 Eigenvalues --- 0.06505 0.06982 0.07303 0.07445 0.07571 Eigenvalues --- 0.08029 0.08357 0.08440 0.08477 0.08524 Eigenvalues --- 0.08659 0.09012 0.09389 0.09580 0.10136 Eigenvalues --- 0.10528 0.11119 0.11255 0.11385 0.12120 Eigenvalues --- 0.12283 0.12319 0.12345 0.13343 0.14663 Eigenvalues --- 0.15991 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16011 0.16054 0.16103 0.16162 0.16523 Eigenvalues --- 0.20008 0.21731 0.21902 0.21937 0.22052 Eigenvalues --- 0.22184 0.23392 0.23624 0.24249 0.25344 Eigenvalues --- 0.26223 0.26744 0.27286 0.27765 0.27903 Eigenvalues --- 0.28115 0.28345 0.28782 0.29159 0.29277 Eigenvalues --- 0.29310 0.29959 0.30404 0.31726 0.32496 Eigenvalues --- 0.33367 0.33925 0.33982 0.34030 0.34033 Eigenvalues --- 0.34064 0.34118 0.34144 0.34260 0.34260 Eigenvalues --- 0.34301 0.34348 0.34374 0.34383 0.34538 Eigenvalues --- 0.34621 0.34629 0.34735 0.34786 0.34925 Eigenvalues --- 0.34940 0.34971 0.35367 0.35445 0.36395 Eigenvalues --- 0.769881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.62779126D-08. DIIS coeffs: 2.12708 -1.33719 -0.00562 0.33539 -0.11967 Iteration 1 RMS(Cart)= 0.00086303 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97721 0.00000 -0.00021 0.00002 -0.00019 2.97702 R2 2.97468 0.00001 0.00002 0.00006 0.00007 2.97475 R3 2.35713 0.00002 -0.00006 0.00001 -0.00004 2.35708 R4 4.59188 0.00001 -0.00046 0.00008 -0.00038 4.59150 R5 4.95797 0.00000 -0.00008 -0.00001 -0.00009 4.95789 R6 3.45089 -0.00001 0.00020 -0.00006 0.00013 3.45102 R7 2.90298 -0.00001 -0.00006 0.00003 -0.00003 2.90295 R8 2.91137 0.00001 0.00008 -0.00001 0.00007 2.91144 R9 2.89287 0.00001 -0.00001 0.00003 0.00003 2.89290 R10 2.06276 0.00001 0.00000 0.00001 0.00001 2.06277 R11 2.06888 0.00000 0.00001 0.00000 0.00001 2.06888 R12 2.89054 0.00000 0.00001 -0.00001 0.00001 2.89054 R13 4.72673 0.00001 -0.00011 0.00010 -0.00001 4.72672 R14 2.06802 0.00000 -0.00002 0.00001 0.00000 2.06802 R15 2.89089 0.00000 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0.87056 D120 -1.26015 0.00001 -0.00041 -0.00003 -0.00043 -1.26058 D121 3.00843 0.00001 -0.00036 -0.00001 -0.00037 3.00806 D122 -1.22237 0.00000 -0.00008 -0.00007 -0.00015 -1.22251 D123 2.93005 0.00000 -0.00037 -0.00016 -0.00053 2.92953 D124 0.91544 0.00000 -0.00032 -0.00014 -0.00046 0.91498 D125 2.95631 0.00000 -0.00009 0.00002 -0.00007 2.95624 D126 0.82554 0.00000 -0.00038 -0.00007 -0.00045 0.82509 D127 -1.18907 0.00000 -0.00033 -0.00005 -0.00039 -1.18945 D128 2.92393 0.00000 -0.00081 -0.00023 -0.00104 2.92288 D129 -1.28551 0.00000 -0.00081 -0.00025 -0.00106 -1.28657 D130 0.86206 0.00000 -0.00074 -0.00023 -0.00097 0.86109 D131 -1.25024 0.00000 -0.00080 -0.00019 -0.00099 -1.25123 D132 0.82351 0.00000 -0.00080 -0.00021 -0.00101 0.82250 D133 2.97108 0.00000 -0.00073 -0.00019 -0.00092 2.97016 D134 0.88292 0.00000 -0.00072 -0.00029 -0.00101 0.88191 D135 2.95667 0.00000 -0.00072 -0.00031 -0.00103 2.95564 D136 -1.17895 0.00000 -0.00065 -0.00029 -0.00094 -1.17989 D137 -3.03383 -0.00001 -0.00136 -0.00102 -0.00238 -3.03621 D138 -0.96604 -0.00001 -0.00126 -0.00101 -0.00228 -0.96831 D139 1.16571 -0.00002 -0.00133 -0.00106 -0.00239 1.16331 D140 1.15024 -0.00001 -0.00144 -0.00099 -0.00243 1.14780 D141 -3.06516 0.00000 -0.00135 -0.00098 -0.00233 -3.06749 D142 -0.93342 -0.00001 -0.00141 -0.00103 -0.00244 -0.93586 D143 -0.99614 0.00000 -0.00144 -0.00086 -0.00230 -0.99843 D144 1.07165 0.00000 -0.00134 -0.00085 -0.00219 1.06946 D145 -3.07979 -0.00001 -0.00141 -0.00090 -0.00231 -3.08210 D146 -1.54139 0.00000 -0.00002 0.00008 0.00006 -1.54133 D147 0.63987 0.00000 0.00021 0.00011 0.00031 0.64019 D148 2.65290 0.00000 0.00022 0.00008 0.00030 2.65320 D149 -0.06783 0.00000 -0.00014 -0.00013 -0.00027 -0.06810 D150 1.40802 0.00000 -0.00024 -0.00012 -0.00035 1.40767 D151 1.26089 0.00000 -0.00003 -0.00018 -0.00021 1.26068 D152 -1.56893 0.00001 0.00018 0.00005 0.00022 -1.56870 D153 -0.32180 0.00000 -0.00023 -0.00013 -0.00036 -0.32216 D154 -2.07162 0.00000 0.00006 -0.00008 -0.00001 -2.07163 D155 -0.57456 0.00000 0.00125 0.00095 0.00220 -0.57236 D156 -2.65094 0.00000 0.00133 0.00092 0.00225 -2.64869 D157 1.57493 -0.00001 0.00127 0.00087 0.00214 1.57707 D158 -0.00613 0.00000 -0.00121 -0.00088 -0.00209 -0.00822 D159 1.29988 0.00000 -0.00153 -0.00105 -0.00257 1.29731 D160 -0.06951 0.00000 -0.00148 -0.00228 -0.00376 -0.07328 D161 1.46853 0.00000 -0.00102 -0.00084 -0.00186 1.46667 D162 -0.49264 -0.00001 -0.00125 -0.00088 -0.00213 -0.49477 D163 -1.88839 0.00000 -0.00115 -0.00091 -0.00206 -1.89045 D164 2.52511 0.00000 0.00006 -0.00003 0.00003 2.52515 D165 1.57517 0.00000 0.00064 0.00000 0.00065 1.57582 D166 -2.62824 0.00000 0.00032 0.00008 0.00039 -2.62784 D167 -1.67670 -0.00001 0.00061 0.00028 0.00089 -1.67581 D168 -1.88156 0.00000 0.00012 0.00001 0.00013 -1.88143 D169 1.75257 0.00001 -0.00025 -0.00003 -0.00028 1.75229 D170 1.32504 0.00000 -0.00043 -0.00019 -0.00062 1.32442 D171 0.13648 -0.00001 0.00019 -0.00009 0.00010 0.13658 D172 -2.51257 0.00000 -0.00018 -0.00013 -0.00031 -2.51288 D173 -2.94010 -0.00001 -0.00036 -0.00029 -0.00065 -2.94075 D174 2.28631 -0.00001 -0.00021 -0.00005 -0.00026 2.28605 D175 -0.36274 -0.00001 -0.00058 -0.00009 -0.00067 -0.36341 D176 -0.79027 -0.00002 -0.00076 -0.00025 -0.00101 -0.79128 D177 0.31111 0.00001 -0.00072 0.00023 -0.00050 0.31061 D178 -1.72346 0.00001 -0.00075 0.00022 -0.00053 -1.72399 D179 2.43970 0.00001 -0.00069 0.00021 -0.00048 2.43922 D180 2.41124 0.00000 -0.00114 0.00032 -0.00082 2.41042 D181 0.37667 0.00000 -0.00117 0.00031 -0.00086 0.37581 D182 -1.74335 0.00000 -0.00111 0.00031 -0.00080 -1.74415 D183 -0.32650 0.00000 -0.00094 0.00020 -0.00073 -0.32724 D184 -2.36108 0.00000 -0.00096 0.00019 -0.00077 -2.36185 D185 1.80208 0.00000 -0.00090 0.00019 -0.00071 1.80137 D186 -1.03016 0.00000 -0.00074 0.00016 -0.00059 -1.03075 D187 -3.06474 0.00000 -0.00077 0.00015 -0.00062 -3.06536 D188 1.09842 0.00000 -0.00071 0.00015 -0.00056 1.09786 D189 -3.04278 0.00000 -0.00069 0.00021 -0.00048 -3.04326 D190 1.20583 0.00000 -0.00072 0.00021 -0.00051 1.20532 D191 -0.91420 0.00000 -0.00066 0.00020 -0.00045 -0.91465 D192 1.08039 0.00000 -0.00062 0.00023 -0.00039 1.08000 D193 -0.95418 0.00000 -0.00065 0.00022 -0.00042 -0.95461 D194 -3.07421 0.00000 -0.00058 0.00022 -0.00036 -3.07457 D195 -1.01673 0.00000 -0.00067 0.00013 -0.00054 -1.01728 D196 1.00573 0.00000 -0.00066 0.00013 -0.00053 1.00519 D197 3.13636 0.00000 -0.00072 0.00016 -0.00056 3.13580 D198 1.11169 0.00000 -0.00051 0.00013 -0.00038 1.11132 D199 3.13415 0.00000 -0.00050 0.00013 -0.00037 3.13378 D200 -1.01840 0.00000 -0.00055 0.00016 -0.00039 -1.01880 D201 -3.13179 0.00000 -0.00057 0.00013 -0.00043 -3.13223 D202 -1.10933 0.00000 -0.00056 0.00013 -0.00043 -1.10976 D203 1.02130 0.00000 -0.00061 0.00016 -0.00045 1.02085 D204 -1.00944 0.00000 -0.00091 -0.00005 -0.00096 -1.01040 D205 1.01050 0.00000 -0.00093 -0.00004 -0.00097 1.00953 D206 -3.14124 0.00000 -0.00090 -0.00005 -0.00096 3.14099 D207 -3.14099 0.00000 -0.00091 -0.00004 -0.00095 3.14125 D208 -1.12105 0.00000 -0.00093 -0.00003 -0.00096 -1.12201 D209 1.01040 0.00000 -0.00090 -0.00004 -0.00094 1.00945 D210 1.12390 0.00000 -0.00095 -0.00003 -0.00098 1.12292 D211 -3.13935 0.00000 -0.00097 -0.00002 -0.00100 -3.14035 D212 -1.00790 0.00000 -0.00095 -0.00003 -0.00098 -1.00888 D213 -1.00583 0.00000 -0.00042 0.00005 -0.00037 -1.00620 D214 1.01246 0.00000 -0.00043 0.00006 -0.00037 1.01209 D215 -3.13803 0.00000 -0.00042 0.00005 -0.00037 -3.13840 D216 -3.13870 0.00000 -0.00041 0.00005 -0.00036 -3.13906 D217 -1.12041 0.00000 -0.00041 0.00006 -0.00035 -1.12076 D218 1.01228 0.00000 -0.00041 0.00006 -0.00035 1.01193 D219 1.12670 0.00000 -0.00039 0.00004 -0.00035 1.12635 D220 -3.13819 0.00000 -0.00039 0.00005 -0.00034 -3.13854 D221 -1.00550 0.00000 -0.00039 0.00005 -0.00034 -1.00584 D222 3.14007 0.00000 0.00003 0.00002 0.00005 3.14013 D223 -1.04681 0.00000 0.00004 0.00003 0.00006 -1.04675 D224 1.04376 0.00000 0.00004 0.00003 0.00006 1.04383 D225 1.01050 0.00000 0.00003 0.00003 0.00006 1.01056 D226 3.10680 0.00000 0.00004 0.00003 0.00007 3.10687 D227 -1.08581 0.00000 0.00004 0.00003 0.00007 -1.08574 D228 -1.01288 0.00000 0.00005 0.00002 0.00007 -1.01282 D229 1.08342 0.00000 0.00005 0.00003 0.00008 1.08350 D230 -3.10919 0.00000 0.00005 0.00003 0.00008 -3.10911 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005132 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-1.662566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456215 -0.024654 -0.334955 2 6 0 2.590770 -1.117592 -0.326798 3 6 0 3.769878 -0.634376 0.531126 4 1 0 3.474786 -0.685241 1.580820 5 1 0 4.586621 -1.349241 0.387960 6 6 0 4.241728 0.784791 0.210149 7 1 0 4.661934 0.836812 -0.798970 8 6 0 3.006380 -1.384077 -1.786217 9 1 0 3.620879 -2.286704 -1.799019 10 1 0 3.596961 -0.583740 -2.224794 11 1 0 2.130708 -1.560572 -2.411874 12 6 0 2.006019 -2.413302 0.241286 13 1 0 2.756863 -3.199498 0.133343 14 1 0 1.115498 -2.718169 -0.309877 15 1 0 1.761442 -2.311828 1.295835 16 6 0 1.871511 1.484258 -0.504424 17 6 0 3.095065 1.784142 0.373877 18 1 0 2.776510 1.799872 1.417977 19 1 0 3.431353 2.795158 0.122441 20 6 0 2.156796 1.736040 -1.997706 21 1 0 2.222631 2.815866 -2.146680 22 1 0 3.092695 1.304187 -2.343000 23 1 0 1.342827 1.356531 -2.616324 24 6 0 0.683891 2.358663 -0.097843 25 1 0 0.936506 3.398438 -0.318631 26 1 0 -0.209527 2.098785 -0.667340 27 1 0 0.473940 2.267196 0.963761 28 8 0 0.440636 -0.349202 -0.982305 29 1 0 -0.685735 -0.638959 0.633659 30 6 0 -0.211743 -0.518417 1.629071 31 1 0 -0.170956 -1.531026 2.067933 32 8 0 1.068672 -0.014596 1.449624 33 1 0 5.055269 1.055459 0.889485 34 6 0 -1.100992 0.381052 2.501871 35 1 0 -1.224841 1.354662 2.017569 36 1 0 -0.595018 0.563689 3.457354 37 6 0 -2.477855 -0.241512 2.762858 38 1 0 -2.977720 -0.431923 1.804183 39 1 0 -2.350374 -1.221166 3.241243 40 6 0 -3.384627 0.630912 3.638556 41 1 0 -2.886252 0.821992 4.597953 42 1 0 -3.514486 1.610932 3.161176 43 6 0 -4.763066 0.013856 3.902225 44 1 0 -5.260020 -0.179495 2.943641 45 1 0 -4.634184 -0.964049 4.382077 46 6 0 -5.663424 0.894374 4.774078 47 1 0 -6.638066 0.427044 4.941773 48 1 0 -5.208729 1.076149 5.753303 49 1 0 -5.837519 1.867747 4.304096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575372 0.000000 3 C 2.544581 1.536173 0.000000 4 H 2.860280 2.146490 1.091569 0.000000 5 H 3.475137 2.132595 1.094805 1.760678 0.000000 6 C 2.951513 2.575469 1.529610 2.151264 2.169023 7 H 3.351727 2.886583 2.174699 3.064207 2.488635 8 C 2.521350 1.540665 2.552462 3.470550 2.688015 9 H 3.456317 2.143684 2.860414 3.742906 2.567952 10 H 2.909788 2.213551 2.761804 3.808927 2.896878 11 H 2.669752 2.180694 3.493704 4.302831 3.730313 12 C 2.517931 1.530854 2.521861 2.633975 2.795218 13 H 3.462747 2.138609 2.786446 2.988661 2.614631 14 H 2.715095 2.176823 3.477817 3.643319 3.796002 15 H 2.825563 2.178743 2.726250 2.379611 3.119687 16 C 1.574169 2.705275 3.027337 3.409613 4.024536 17 C 2.541656 3.027428 2.515816 2.774663 3.470307 18 H 2.853917 3.404458 2.774679 2.586483 3.775493 19 H 3.473000 4.027160 3.470350 3.773849 4.310590 20 C 2.521031 3.335189 3.823074 4.517250 4.595042 21 H 3.455185 4.349666 4.633443 5.264970 5.418576 22 H 2.911380 3.190927 3.532309 4.415901 4.090311 23 H 2.669303 3.594521 4.445305 5.131287 5.183544 24 C 2.516527 3.971519 4.344790 4.457843 5.405170 25 H 3.462358 4.809489 5.001366 5.169837 6.030179 26 H 2.719222 4.278167 4.974148 5.136067 6.000464 27 H 2.811424 4.195629 4.412426 4.254730 5.506751 28 O 1.247315 2.375540 3.668194 3.986051 4.479609 29 H 2.429718 3.447760 4.456795 4.267223 5.325655 30 C 2.623601 3.469656 4.131855 3.690617 5.025427 31 H 3.269665 3.678694 4.323878 3.774131 5.048751 32 O 1.826202 2.586322 2.919637 2.501273 3.909524 33 H 3.952100 3.503606 2.153183 2.450696 2.500748 34 C 3.840766 4.886350 5.351663 4.787804 6.309633 35 H 3.824257 5.115367 5.577902 5.141833 6.613607 36 H 4.351471 5.224534 5.389849 4.652366 6.319007 37 C 5.012023 6.000371 6.645986 6.085068 7.534854 38 H 4.939793 6.001609 6.869624 6.461339 7.750253 39 H 5.358260 6.095617 6.719117 6.080848 7.501968 40 C 6.297007 7.381508 7.902152 7.281352 8.833355 41 H 6.626267 7.616623 7.934996 7.199838 8.847719 42 H 6.293325 7.542212 8.063531 7.524617 9.059872 43 C 7.525598 8.558254 9.197588 8.587192 10.080909 44 H 7.475357 8.556325 9.357681 8.854936 10.239929 45 H 7.760528 8.625371 9.250230 8.583715 10.056072 46 C 8.811134 9.909524 10.455950 9.808107 11.372566 47 H 9.672914 10.738490 11.353665 10.714615 12.242794 48 H 9.093961 10.129774 10.526747 9.793648 11.428836 49 H 8.848758 10.069433 10.620640 10.032598 11.590851 6 7 8 9 10 6 C 0.000000 7 H 1.094349 0.000000 8 C 3.196178 2.940725 0.000000 9 H 3.722405 3.440966 1.092021 0.000000 10 H 2.866627 2.277084 1.087048 1.755546 0.000000 11 H 4.102699 3.841356 1.090595 1.767333 1.771749 12 C 3.902200 4.324264 2.484108 2.605119 3.458314 13 H 4.252680 4.559639 2.653813 2.305155 3.620602 14 H 4.723820 5.045227 2.744962 2.946292 3.792143 15 H 4.113343 4.766026 3.451035 3.610576 4.330155 16 C 2.572508 2.879653 3.340399 4.353897 3.195852 17 C 1.529819 2.174416 3.835555 4.644324 3.551318 18 H 2.153161 3.065479 4.522966 5.268978 4.429958 19 H 2.169326 2.489668 4.614063 5.436291 4.117510 20 C 3.182207 2.919126 3.240625 4.285497 2.739895 21 H 3.708998 3.418066 4.287624 5.302093 3.667725 22 H 2.847564 2.250551 2.746674 3.670067 1.957684 23 H 4.088944 3.819601 3.311709 4.373863 2.999845 24 C 3.902581 4.316531 4.717273 5.753203 4.654851 25 H 4.246793 4.546588 5.413929 6.458966 5.154534 26 H 4.723371 5.033987 4.870756 5.931713 4.910290 27 H 4.118456 4.763666 5.225650 6.186614 5.296034 28 O 4.142003 4.388576 2.881021 3.812464 3.400172 29 H 5.146486 5.729563 4.476909 5.213436 5.149299 30 C 4.852329 5.611128 4.771779 5.437612 5.418742 31 H 5.318473 6.097755 4.997152 5.468307 5.789823 32 O 3.499087 4.323495 4.012587 4.714862 4.496389 33 H 1.093896 1.747398 4.160368 4.522786 3.809511 34 C 5.827491 6.656920 6.194666 6.921752 6.733717 35 H 5.785749 6.546387 6.314484 7.162883 6.708563 36 H 5.829866 6.769522 6.652735 7.316282 7.153745 37 C 7.261020 8.051459 7.216396 7.885942 7.867476 38 H 7.492782 8.170093 7.043225 7.743694 7.712466 39 H 7.527762 8.350512 7.348245 7.886411 8.102756 40 C 8.362951 9.191364 8.621677 9.335782 9.197653 41 H 8.370324 9.279123 8.963676 9.639918 9.516198 42 H 8.339660 9.117887 8.715989 9.524103 9.186835 43 C 9.762791 10.564521 9.730204 10.396504 10.382077 44 H 9.934034 10.652942 9.599788 10.286083 10.262662 45 H 9.962190 10.793709 9.828656 10.397183 10.561587 46 C 10.906580 11.733507 11.108299 11.811991 11.701442 47 H 11.869548 12.681248 11.897956 12.571741 12.535435 48 H 10.960045 11.849876 11.418629 12.095798 11.997726 49 H 10.932722 11.719327 11.219662 11.998699 11.732246 11 12 13 14 15 11 H 0.000000 12 C 2.789615 0.000000 13 H 3.091322 1.092484 0.000000 14 H 2.605585 1.090757 1.766974 0.000000 15 H 3.801033 1.087286 1.769240 1.777827 0.000000 16 C 3.602296 3.970535 4.809175 4.274319 4.202775 17 C 4.458419 4.338449 5.000891 4.965583 4.405171 18 H 5.135893 4.441744 5.161818 5.114405 4.236904 19 H 5.204499 5.401274 6.032492 5.995570 5.499706 20 C 3.322629 4.717293 5.409342 4.875761 5.233446 21 H 4.385429 5.752695 6.455115 5.935077 6.193291 22 H 3.022748 4.656085 5.150557 4.921610 5.299899 23 H 3.028539 4.776756 5.506139 4.687704 5.379321 24 C 4.775817 4.963334 5.936650 5.099556 4.991688 25 H 5.513580 5.935797 6.859354 6.119232 5.991173 26 H 4.680918 5.108147 6.124733 5.008644 5.214622 27 H 5.365780 4.977580 5.982146 5.185327 4.768165 28 O 2.523376 2.864979 3.838458 2.553352 3.284258 29 H 4.249352 3.247736 4.319509 2.908233 3.037375 30 C 4.785645 3.230326 4.270599 3.218695 2.687160 31 H 5.036586 2.975613 3.885686 2.952669 2.222600 32 O 4.292916 2.844731 3.837471 3.226042 2.404341 33 H 5.127928 4.663732 4.894802 5.585744 4.727901 34 C 6.193439 4.751019 5.771768 4.735392 4.110919 35 H 6.275210 5.271735 6.335980 5.242342 4.783507 36 H 6.811013 5.096171 6.037029 5.280955 4.300426 37 C 7.053837 5.583917 6.562492 5.337389 4.940648 38 H 6.719005 5.586248 6.583055 5.143016 5.123682 39 H 7.221705 5.422093 6.297357 5.183025 4.677733 40 C 8.475212 7.061710 8.042167 6.859854 6.374173 41 H 8.943388 7.306299 8.243172 7.254899 6.505834 42 H 8.543158 7.429414 8.463913 7.226762 6.833957 43 C 9.480021 8.069330 9.004412 7.730672 7.400762 44 H 9.231022 8.067710 9.016019 7.594569 7.520840 45 H 9.606111 7.958566 8.813429 7.625629 7.228100 46 C 10.881781 9.503014 10.449758 9.211452 8.803780 47 H 11.615427 10.241209 11.159637 9.878763 9.557512 48 H 11.291136 9.726829 10.644988 9.547506 8.940397 49 H 10.970427 9.816053 10.813674 9.521756 9.179471 16 17 18 19 20 16 C 0.000000 17 C 1.535717 0.000000 18 H 2.148083 1.091728 0.000000 19 H 2.131789 1.094744 1.760065 0.000000 20 C 1.540997 2.550895 3.472032 2.690957 0.000000 21 H 2.143238 2.859860 3.747773 2.571060 1.092041 22 H 2.214516 2.758946 3.806656 2.901049 1.087030 23 H 2.180813 3.492061 4.304368 3.732616 1.090532 24 C 1.529815 2.523163 2.643674 2.790628 2.483261 25 H 2.138419 2.782964 2.992797 2.604372 2.659316 26 H 2.175983 3.479002 3.654354 3.790078 2.738784 27 H 2.172962 2.729762 2.393018 3.119753 3.447378 28 O 2.374310 3.665567 3.979470 4.477930 2.885217 29 H 3.513231 4.498150 4.306993 5.385622 4.543642 30 C 3.591999 4.220458 3.787965 5.149938 4.883243 31 H 4.458770 4.952480 4.494983 5.956294 5.711529 32 O 2.590255 2.915298 2.491988 3.903639 4.016569 33 H 3.501880 2.153888 2.454832 2.500402 4.147314 34 C 4.369285 4.909574 4.268828 5.659660 5.717986 35 H 3.995577 4.641957 4.070446 5.229406 5.263397 36 H 4.756773 4.961254 4.129698 5.684432 6.221298 37 C 5.707048 6.392804 5.795196 7.149259 6.932075 38 H 5.702321 6.620834 6.183949 7.370111 6.746679 39 H 6.258886 6.848830 6.223818 7.699750 7.517063 40 C 6.746811 7.346732 6.652597 7.968978 7.980984 41 H 7.007793 7.385439 6.567753 7.989727 8.352876 42 H 6.516259 7.175319 6.530779 7.673395 7.667669 43 C 8.099274 8.793939 8.136740 9.443035 9.255246 44 H 8.094193 8.959185 8.416136 9.609771 9.115664 45 H 8.496832 9.130143 8.446510 9.865547 9.701005 46 C 9.218774 9.841981 9.127750 10.390654 10.378887 47 H 10.158330 10.837030 10.145740 11.411711 11.279159 48 H 9.458092 9.919298 9.114980 10.455268 10.712822 49 H 9.093848 9.759337 9.084921 10.210697 10.180330 21 22 23 24 25 21 H 0.000000 22 H 1.755200 0.000000 23 H 1.767563 1.771859 0.000000 24 C 2.602785 3.457599 2.789483 0.000000 25 H 2.309820 3.623963 3.100624 1.092562 0.000000 26 H 2.935650 3.787333 2.599862 1.090898 1.767508 27 H 3.610235 4.326654 3.794902 1.086024 1.771498 28 O 3.814306 3.408607 2.528536 2.859018 3.838119 29 H 5.303272 5.187760 4.319657 3.375901 4.454110 30 C 5.594633 5.478918 4.894436 3.473037 4.522584 31 H 6.510583 6.176259 5.707170 4.533324 5.587644 32 O 4.719803 4.496650 4.299661 2.859208 3.846166 33 H 4.510119 3.789792 5.115034 4.667131 4.890123 34 C 6.211587 6.473946 5.754975 3.722266 4.605567 35 H 5.600102 6.136630 5.297725 3.020967 3.782363 36 H 6.664581 6.913152 6.424438 4.182937 4.963812 37 C 7.452898 7.712976 6.788737 4.994112 5.865379 38 H 7.293909 7.554016 6.434795 4.981212 5.873600 39 H 8.138779 8.196840 7.388867 5.759465 6.694552 40 C 8.347713 8.842399 7.873936 5.787801 6.480024 41 H 8.692888 9.173721 8.379537 6.095719 6.739759 42 H 7.908205 8.604934 7.552332 5.367185 5.925839 43 C 9.656111 10.118339 9.031954 7.153181 7.858507 44 H 9.532765 9.995886 8.767564 7.143035 7.863902 45 H 10.194525 10.491721 9.491437 7.706622 8.494735 46 C 10.666718 11.291163 10.194076 8.134382 8.704315 47 H 11.595887 12.187084 11.031022 9.096150 9.688920 48 H 10.984601 11.598094 10.632599 8.402602 8.945687 49 H 10.367133 11.146758 9.985536 7.883328 8.342664 26 27 28 29 30 26 H 0.000000 27 H 1.776507 0.000000 28 O 2.552363 3.260954 0.000000 29 H 3.068324 3.146355 1.990983 0.000000 30 C 3.481846 2.944901 2.696946 1.109073 0.000000 31 H 4.545187 4.007690 3.327868 1.765764 1.104373 32 O 3.252953 2.407560 2.533904 2.033118 1.387623 33 H 5.588408 4.739452 5.174119 5.991296 5.546665 34 C 3.713383 2.898919 3.879353 2.168658 1.536747 35 H 2.965352 2.197518 3.830954 2.486034 2.164653 36 H 4.417943 3.203531 4.649357 3.070479 2.158812 37 C 4.731655 4.271236 4.749256 2.811253 2.549002 38 H 4.491749 4.461559 4.410955 2.581896 2.772864 39 H 5.557186 5.033125 5.136966 3.147933 2.768880 40 C 5.547670 4.971970 6.078291 4.233910 3.927618 41 H 6.043043 5.156245 6.601452 4.763642 4.214732 42 H 5.081170 4.600745 6.054218 4.410463 4.217771 43 C 6.779570 6.413918 7.146255 5.266338 5.115182 44 H 6.613412 6.540987 6.923823 5.145017 5.227625 45 H 7.379373 6.943973 7.410022 5.454041 5.228347 46 C 7.797732 7.353257 8.481862 6.653688 6.450417 47 H 8.693847 8.354123 9.263115 7.424719 7.291470 48 H 8.201369 7.526688 8.905918 7.043424 6.672466 49 H 7.512846 7.152057 8.501537 6.804158 6.670750 31 32 33 34 35 31 H 0.000000 32 O 2.053909 0.000000 33 H 5.949124 4.165542 0.000000 34 C 2.170095 2.443604 6.399544 0.000000 35 H 3.072524 2.730866 6.387635 1.094442 0.000000 36 H 2.549147 2.670815 6.225876 1.096500 1.759345 37 C 2.732682 3.788657 7.870173 1.533445 2.161775 38 H 3.025808 4.083278 8.220578 2.160974 2.511973 39 H 2.494501 4.044203 8.096749 2.162112 3.065794 40 C 4.179535 5.003995 8.886477 2.563098 2.795727 41 H 4.394375 5.123796 8.767840 2.788394 3.114869 42 H 4.716596 5.155297 8.883121 2.787874 2.572156 43 C 5.180614 6.326549 10.322851 3.937843 4.227141 44 H 5.337796 6.504738 10.590083 4.219821 4.415191 45 H 5.059360 6.482538 10.495814 4.222312 4.752992 46 C 6.585817 7.563024 11.402035 5.122715 5.245115 47 H 7.342787 8.472541 12.391531 6.050986 6.222094 48 H 6.764501 7.688767 11.358117 5.284740 5.468514 49 H 6.975817 7.706276 11.444310 5.281379 5.173806 36 37 38 39 40 36 H 0.000000 37 C 2.162348 0.000000 38 H 3.066184 1.097806 0.000000 39 H 2.512705 1.097646 1.755451 0.000000 40 C 2.796296 1.533038 2.158730 2.158177 0.000000 41 H 2.572440 2.159955 3.063629 2.510443 1.097876 42 H 3.115724 2.159817 2.510539 3.063062 1.097813 43 C 4.227630 2.566234 2.790691 2.789849 1.533093 44 H 4.751680 2.788722 2.563391 3.104784 2.157954 45 H 4.416329 2.791717 3.110074 2.565813 2.158267 46 C 5.247081 3.934856 4.218097 4.219169 2.559637 47 H 6.224196 4.743627 4.896981 4.898235 3.510670 48 H 5.178835 4.258717 4.779878 4.445030 2.828028 49 H 5.468214 4.255788 4.440326 4.778203 2.826550 41 42 43 44 45 41 H 0.000000 42 H 1.755401 0.000000 43 C 2.158599 2.158415 0.000000 44 H 3.061780 2.509948 1.096919 0.000000 45 H 2.508348 3.061838 1.096889 1.753936 0.000000 46 C 2.783692 2.780799 1.531693 2.160192 2.160263 47 H 3.788179 3.785349 2.183349 2.501886 2.502788 48 H 2.606401 3.142543 2.180269 3.077902 2.524436 49 H 3.144826 2.601673 2.180106 2.524984 3.077851 46 47 48 49 46 C 0.000000 47 H 1.093822 0.000000 48 H 1.094840 1.767180 0.000000 49 H 1.094828 1.767239 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8258151 0.1658881 0.1565816 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9690566745 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603420749 A.U. after 8 cycles Convg = 0.8745D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000017147 0.000063002 0.000092912 2 6 0.000010862 -0.000009851 -0.000022973 3 6 -0.000009255 0.000008815 -0.000003388 4 1 0.000026164 -0.000003477 0.000014025 5 1 -0.000002189 -0.000005557 0.000000766 6 6 -0.000002416 -0.000000183 0.000003392 7 1 0.000000822 -0.000003176 0.000001532 8 6 -0.000004857 0.000002353 0.000008360 9 1 -0.000000369 -0.000001306 -0.000002201 10 1 -0.000000124 -0.000001874 -0.000000772 11 1 0.000000059 0.000001312 -0.000000501 12 6 0.000000978 0.000005588 0.000002757 13 1 -0.000000951 -0.000001214 -0.000001543 14 1 -0.000002997 -0.000000374 -0.000004148 15 1 -0.000009268 -0.000012373 0.000011731 16 6 0.000040984 -0.000012872 -0.000055023 17 6 0.000020859 0.000009627 0.000008161 18 1 0.000005732 -0.000018691 -0.000017216 19 1 -0.000001550 -0.000002048 0.000003068 20 6 -0.000007022 -0.000004877 0.000011014 21 1 0.000001301 0.000002124 0.000003827 22 1 0.000001984 0.000002407 -0.000000216 23 1 0.000002113 0.000002037 0.000000294 24 6 -0.000021046 0.000041086 0.000007338 25 1 0.000005146 0.000000168 0.000006323 26 1 0.000001294 0.000001377 -0.000002746 27 1 0.000002971 -0.000048845 -0.000024624 28 8 -0.000048448 -0.000007396 -0.000034318 29 1 0.000001231 -0.000006791 0.000023396 30 6 -0.000087770 0.000006736 -0.000017045 31 1 0.000025217 -0.000009656 -0.000031235 32 8 0.000015745 -0.000001313 0.000014907 33 1 0.000001813 -0.000003006 0.000000301 34 6 0.000014478 -0.000009898 0.000010290 35 1 0.000001984 0.000002445 -0.000000544 36 1 0.000000137 0.000000983 -0.000000238 37 6 0.000002052 0.000000212 -0.000002809 38 1 -0.000000981 0.000001588 -0.000000462 39 1 -0.000000049 0.000001382 -0.000000942 40 6 -0.000000850 0.000001463 0.000000233 41 1 -0.000000512 -0.000000576 0.000000377 42 1 0.000000920 0.000000929 0.000000851 43 6 -0.000000038 -0.000000304 -0.000000688 44 1 -0.000000269 0.000002856 -0.000000856 45 1 -0.000001243 0.000001205 -0.000001519 46 6 -0.000000565 0.000001801 0.000000266 47 1 -0.000000237 0.000001962 -0.000000354 48 1 0.000000256 0.000000548 -0.000000126 49 1 0.000000756 0.000001649 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092912 RMS 0.000016877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000040481 RMS 0.000005200 Search for a local minimum. Step number 26 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 DE= -3.55D-07 DEPred=-1.66D-07 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.45D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00049 0.00102 0.00138 0.00221 0.00241 Eigenvalues --- 0.00252 0.00286 0.00323 0.00347 0.00383 Eigenvalues --- 0.00488 0.00738 0.00969 0.01169 0.01394 Eigenvalues --- 0.01580 0.01852 0.01953 0.02219 0.02457 Eigenvalues --- 0.02606 0.02644 0.02902 0.03092 0.03166 Eigenvalues --- 0.03392 0.03429 0.03440 0.03446 0.03505 Eigenvalues --- 0.03800 0.04009 0.04167 0.04200 0.04405 Eigenvalues --- 0.04482 0.04683 0.04750 0.04792 0.04794 Eigenvalues --- 0.04821 0.04974 0.05079 0.05148 0.05207 Eigenvalues --- 0.05315 0.05449 0.05458 0.05491 0.05774 Eigenvalues --- 0.05778 0.05802 0.05910 0.06068 0.06087 Eigenvalues --- 0.06414 0.06990 0.07245 0.07387 0.07569 Eigenvalues --- 0.08032 0.08346 0.08440 0.08476 0.08524 Eigenvalues --- 0.08676 0.09032 0.09416 0.09685 0.10252 Eigenvalues --- 0.10940 0.11120 0.11277 0.11426 0.12032 Eigenvalues --- 0.12284 0.12316 0.12344 0.13152 0.14638 Eigenvalues --- 0.15990 0.15998 0.16001 0.16002 0.16007 Eigenvalues --- 0.16013 0.16058 0.16100 0.16157 0.16550 Eigenvalues --- 0.19994 0.21619 0.21906 0.21988 0.22170 Eigenvalues --- 0.22254 0.23031 0.23681 0.24142 0.25404 Eigenvalues --- 0.26221 0.26745 0.27292 0.27741 0.27915 Eigenvalues --- 0.28073 0.28489 0.28866 0.29157 0.29268 Eigenvalues --- 0.29288 0.29959 0.30440 0.31704 0.32413 Eigenvalues --- 0.33368 0.33924 0.33980 0.34030 0.34033 Eigenvalues --- 0.34067 0.34120 0.34144 0.34260 0.34260 Eigenvalues --- 0.34301 0.34347 0.34374 0.34383 0.34539 Eigenvalues --- 0.34620 0.34627 0.34737 0.34786 0.34930 Eigenvalues --- 0.34935 0.34972 0.35370 0.35445 0.36398 Eigenvalues --- 0.774971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.46686085D-08. DIIS coeffs: 2.06879 -1.28808 -0.10558 0.52197 -0.19710 Iteration 1 RMS(Cart)= 0.00068346 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97702 0.00002 -0.00007 0.00007 0.00000 2.97702 R2 2.97475 0.00000 0.00008 -0.00002 0.00006 2.97481 R3 2.35708 0.00004 0.00004 0.00004 0.00007 2.35716 R4 4.59150 0.00001 -0.00007 0.00012 0.00005 4.59155 R5 4.95789 0.00000 -0.00017 -0.00001 -0.00017 4.95771 R6 3.45102 -0.00001 -0.00033 -0.00012 -0.00045 3.45057 R7 2.90295 0.00000 0.00001 0.00002 0.00004 2.90298 R8 2.91144 -0.00001 0.00004 -0.00005 -0.00001 2.91142 R9 2.89290 0.00000 0.00006 -0.00004 0.00002 2.89292 R10 2.06277 0.00000 0.00002 -0.00001 0.00001 2.06278 R11 2.06888 0.00000 0.00001 0.00000 0.00001 2.06889 R12 2.89054 0.00000 0.00002 -0.00002 0.00000 2.89054 R13 4.72672 0.00001 0.00026 0.00045 0.00072 4.72744 R14 2.06802 0.00000 0.00000 0.00000 -0.00001 2.06801 R15 2.89094 -0.00001 0.00003 0.00000 0.00002 2.89096 R16 2.06716 0.00000 -0.00001 0.00000 0.00000 2.06716 R17 2.06362 0.00000 -0.00001 0.00000 0.00000 2.06362 R18 2.05422 0.00000 -0.00001 0.00000 -0.00001 2.05421 R19 2.06093 0.00000 -0.00001 0.00000 0.00000 2.06092 R20 2.06450 0.00000 -0.00001 0.00001 0.00000 2.06449 R21 2.06123 0.00000 -0.00001 0.00001 0.00000 2.06123 R22 2.05467 0.00000 -0.00002 0.00001 -0.00001 2.05466 R23 5.07800 0.00000 0.00158 -0.00002 0.00156 5.07956 R24 4.54355 0.00000 0.00089 -0.00001 0.00088 4.54442 R25 2.90208 0.00001 -0.00001 0.00003 0.00002 2.90210 R26 2.91206 -0.00001 0.00001 -0.00004 -0.00003 2.91204 R27 2.89093 0.00002 0.00003 -0.00001 0.00002 2.89095 R28 2.06307 -0.00001 0.00001 0.00000 0.00001 2.06308 R29 2.06877 0.00000 0.00001 0.00000 0.00001 2.06877 R30 4.70918 0.00001 0.00067 0.00023 0.00090 4.71008 R31 2.06366 0.00000 0.00001 0.00000 0.00001 2.06367 R32 2.05419 0.00000 -0.00001 0.00001 0.00000 2.05419 R33 2.06081 0.00000 -0.00002 0.00001 -0.00001 2.06080 R34 2.06464 0.00000 0.00000 -0.00001 0.00000 2.06464 R35 2.06150 0.00000 0.00000 0.00002 0.00001 2.06151 R36 2.05229 -0.00001 -0.00004 -0.00001 -0.00005 2.05224 R37 4.54963 -0.00001 -0.00147 -0.00080 -0.00227 4.54736 R38 3.76241 0.00000 -0.00011 0.00006 -0.00005 3.76236 R39 5.09649 0.00000 -0.00009 -0.00009 -0.00019 5.09630 R40 4.78838 0.00001 -0.00018 -0.00015 -0.00033 4.78806 R41 2.09585 -0.00002 0.00011 -0.00010 0.00000 2.09585 R42 2.08696 0.00000 0.00002 -0.00002 0.00000 2.08697 R43 2.62223 0.00002 0.00009 0.00005 0.00014 2.62237 R44 2.90403 -0.00001 -0.00006 -0.00001 -0.00007 2.90396 R45 2.06820 0.00000 0.00002 0.00000 0.00002 2.06821 R46 2.07208 0.00000 0.00000 0.00000 0.00000 2.07208 R47 2.89779 0.00000 0.00002 -0.00001 0.00001 2.89780 R48 2.07455 0.00000 -0.00001 0.00000 -0.00001 2.07455 R49 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 R50 2.89702 0.00000 0.00000 0.00000 0.00000 2.89702 R51 2.07469 0.00000 0.00000 0.00000 0.00000 2.07468 R52 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 R53 2.89713 0.00000 -0.00001 0.00000 0.00000 2.89712 R54 2.07288 0.00000 0.00000 0.00000 0.00000 2.07287 R55 2.07282 0.00000 0.00001 0.00000 0.00000 2.07282 R56 2.89448 0.00000 0.00000 0.00000 0.00000 2.89448 R57 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R58 2.06895 0.00000 0.00000 0.00000 0.00000 2.06894 R59 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 A1 2.06640 -0.00001 -0.00018 -0.00001 -0.00019 2.06622 A2 1.99166 0.00000 -0.00002 0.00003 0.00001 1.99167 A3 2.04589 0.00000 0.00009 0.00002 0.00011 2.04600 A4 1.90013 0.00000 0.00014 -0.00002 0.00011 1.90024 A5 1.72298 0.00000 0.00008 0.00000 0.00008 1.72306 A6 1.99143 0.00000 -0.00006 -0.00003 -0.00008 1.99135 A7 2.11512 0.00001 0.00019 0.00000 0.00019 2.11531 A8 2.01386 0.00001 0.00020 0.00007 0.00028 2.01414 A9 1.72734 0.00001 0.00022 0.00005 0.00027 1.72762 A10 0.95788 0.00000 0.00008 -0.00002 0.00005 0.95793 A11 1.91500 0.00000 0.00002 0.00002 0.00004 1.91504 A12 1.88533 0.00000 0.00003 -0.00004 -0.00001 1.88532 A13 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A14 1.95668 0.00000 -0.00003 0.00002 -0.00001 1.95668 A15 1.93070 0.00000 -0.00002 0.00000 -0.00002 1.93068 A16 1.88406 0.00000 0.00000 -0.00002 -0.00001 1.88405 A17 1.89115 0.00000 0.00008 0.00003 0.00011 1.89126 A18 1.86940 0.00000 -0.00004 -0.00001 -0.00004 1.86936 A19 1.99482 0.00000 0.00001 0.00001 0.00002 1.99484 A20 1.87235 0.00000 -0.00008 -0.00002 -0.00010 1.87224 A21 1.90543 0.00000 0.00004 -0.00001 0.00004 1.90546 A22 1.92649 0.00000 -0.00002 -0.00001 -0.00003 1.92646 A23 1.76921 0.00000 -0.00019 -0.00012 -0.00031 1.76890 A24 1.93484 0.00000 -0.00003 -0.00002 -0.00005 1.93478 A25 1.93094 0.00000 0.00005 0.00003 0.00008 1.93102 A26 1.90569 0.00000 0.00000 0.00001 0.00000 1.90569 A27 1.93418 0.00000 -0.00004 0.00000 -0.00004 1.93414 A28 1.84973 0.00000 0.00003 -0.00003 0.00000 1.84972 A29 1.90640 0.00000 0.00000 0.00001 0.00001 1.90641 A30 1.88165 0.00000 -0.00002 0.00001 -0.00002 1.88164 A31 1.98383 0.00000 0.00000 0.00000 0.00001 1.98384 A32 1.93352 0.00000 -0.00002 0.00001 -0.00001 1.93351 A33 1.87351 0.00000 0.00000 0.00001 0.00001 1.87352 A34 1.88739 0.00000 0.00001 0.00000 0.00001 1.88740 A35 1.90066 0.00000 0.00003 -0.00003 0.00001 1.90067 A36 1.88590 0.00000 0.00006 -0.00003 0.00003 1.88592 A37 1.94004 0.00000 -0.00002 0.00000 -0.00002 1.94002 A38 1.94641 0.00000 -0.00005 0.00004 -0.00001 1.94640 A39 1.88604 0.00000 0.00001 -0.00001 0.00001 1.88604 A40 1.89398 0.00000 -0.00004 0.00000 -0.00004 1.89395 A41 1.90978 0.00000 0.00004 -0.00001 0.00003 1.90981 A42 1.92596 0.00000 -0.00070 -0.00007 -0.00077 1.92518 A43 1.78853 -0.00001 -0.00043 -0.00007 -0.00050 1.78804 A44 1.91325 0.00000 0.00002 0.00000 0.00002 1.91327 A45 1.88576 0.00001 0.00016 -0.00001 0.00015 1.88590 A46 1.89069 -0.00001 -0.00013 -0.00004 -0.00017 1.89052 A47 1.95498 0.00000 -0.00006 0.00005 -0.00001 1.95497 A48 1.93361 0.00001 0.00005 0.00002 0.00007 1.93368 A49 1.88375 0.00000 -0.00004 -0.00002 -0.00006 1.88369 A50 1.99151 0.00000 -0.00005 0.00002 -0.00003 1.99148 A51 1.90760 0.00000 0.00007 -0.00003 0.00004 1.90765 A52 1.92672 0.00000 -0.00004 -0.00001 -0.00005 1.92667 A53 1.89368 0.00000 0.00018 0.00001 0.00018 1.89386 A54 1.86892 0.00000 -0.00006 0.00001 -0.00006 1.86886 A55 1.87128 0.00000 -0.00009 0.00000 -0.00009 1.87119 A56 1.77382 0.00001 -0.00026 -0.00004 -0.00030 1.77351 A57 1.88065 0.00000 -0.00007 -0.00002 -0.00009 1.88055 A58 1.98482 0.00000 0.00002 0.00001 0.00003 1.98485 A59 1.93335 0.00000 -0.00001 0.00004 0.00002 1.93337 A60 1.87297 0.00000 0.00000 0.00000 -0.00001 1.87296 A61 1.88780 0.00000 -0.00001 -0.00002 -0.00003 1.88778 A62 1.90094 0.00000 0.00007 -0.00001 0.00006 1.90100 A63 1.88679 0.00000 0.00005 -0.00004 0.00001 1.88679 A64 1.94000 0.00000 0.00001 0.00002 0.00004 1.94004 A65 1.94092 -0.00002 -0.00015 -0.00005 -0.00019 1.94073 A66 1.88660 0.00000 0.00004 0.00002 0.00006 1.88666 A67 1.89905 0.00001 0.00004 0.00006 0.00009 1.89914 A68 1.90913 0.00000 0.00001 0.00000 0.00001 1.90914 A69 1.80219 0.00002 0.00112 0.00040 0.00152 1.80371 A70 0.90264 0.00000 0.00008 0.00002 0.00009 0.90273 A71 1.12180 0.00000 -0.00005 0.00003 -0.00002 1.12177 A72 2.03372 -0.00001 -0.00011 -0.00011 -0.00022 2.03350 A73 2.32252 0.00000 0.00025 0.00000 0.00025 2.32277 A74 1.31210 0.00001 0.00001 0.00006 0.00008 1.31217 A75 1.70115 0.00000 0.00003 0.00020 0.00023 1.70138 A76 0.94000 -0.00001 -0.00001 -0.00012 -0.00013 0.93988 A77 2.65939 -0.00001 -0.00039 -0.00016 -0.00055 2.65884 A78 2.01903 -0.00001 -0.00013 -0.00008 -0.00021 2.01882 A79 2.28258 0.00000 0.00035 0.00005 0.00040 2.28298 A80 1.84709 0.00000 -0.00017 0.00006 -0.00011 1.84698 A81 1.89416 0.00000 -0.00001 0.00000 -0.00001 1.89415 A82 1.90293 0.00000 0.00034 -0.00002 0.00032 1.90325 A83 1.92861 -0.00001 -0.00007 -0.00004 -0.00011 1.92850 A84 1.90959 0.00001 -0.00018 0.00008 -0.00010 1.90949 A85 1.97674 0.00000 0.00008 -0.00008 0.00001 1.97674 A86 1.41582 0.00000 0.00005 -0.00001 0.00004 1.41585 A87 1.44152 0.00001 0.00002 0.00006 0.00008 1.44160 A88 1.41635 -0.00001 0.00000 -0.00003 -0.00003 1.41632 A89 1.43077 -0.00001 -0.00029 -0.00004 -0.00033 1.43045 A90 1.01220 0.00000 -0.00028 -0.00003 -0.00031 1.01189 A91 1.08900 -0.00001 0.00013 -0.00004 0.00009 1.08909 A92 2.09709 0.00000 0.00060 0.00016 0.00076 2.09785 A93 1.82695 0.00001 0.00006 0.00002 0.00008 1.82703 A94 2.47108 0.00000 0.00004 -0.00004 0.00000 2.47108 A95 2.09140 0.00000 -0.00015 -0.00007 -0.00021 2.09119 A96 2.87173 0.00000 -0.00030 0.00001 -0.00028 2.87145 A97 1.45439 0.00001 0.00014 0.00009 0.00023 1.45462 A98 1.02002 0.00000 0.00053 0.00021 0.00074 1.02076 A99 1.82743 0.00000 -0.00001 0.00000 -0.00001 1.82741 A100 2.68689 0.00001 -0.00019 0.00007 -0.00012 2.68677 A101 1.44067 -0.00001 -0.00057 -0.00013 -0.00070 1.43997 A102 1.71355 0.00000 -0.00063 -0.00012 -0.00075 1.71281 A103 1.91223 0.00000 0.00012 -0.00002 0.00010 1.91234 A104 1.90221 0.00000 -0.00004 0.00002 -0.00002 1.90219 A105 1.95908 -0.00001 -0.00005 0.00001 -0.00004 1.95904 A106 1.86465 0.00000 -0.00003 0.00000 -0.00003 1.86463 A107 1.91227 0.00000 -0.00003 -0.00001 -0.00003 1.91224 A108 1.91096 0.00000 0.00003 -0.00001 0.00002 1.91098 A109 1.90777 0.00000 0.00000 0.00000 0.00000 1.90776 A110 1.90948 0.00000 -0.00004 0.00001 -0.00002 1.90945 A111 1.97933 0.00000 0.00000 0.00000 0.00001 1.97934 A112 1.85321 0.00000 0.00002 0.00000 0.00001 1.85322 A113 1.90520 0.00000 0.00003 -0.00001 0.00002 1.90522 A114 1.90461 0.00000 -0.00001 0.00001 -0.00001 1.90460 A115 1.90679 0.00000 -0.00002 0.00001 -0.00001 1.90679 A116 1.90667 0.00000 0.00001 0.00000 0.00001 1.90668 A117 1.98342 0.00000 0.00001 -0.00001 0.00000 1.98342 A118 1.85285 0.00000 0.00000 0.00000 0.00000 1.85284 A119 1.90489 0.00000 -0.00001 0.00000 0.00000 1.90488 A120 1.90470 0.00000 0.00000 0.00000 0.00000 1.90470 A121 1.90498 0.00000 -0.00001 0.00000 -0.00001 1.90497 A122 1.90543 0.00000 0.00002 -0.00001 0.00002 1.90545 A123 1.97691 0.00000 -0.00001 0.00000 -0.00001 1.97690 A124 1.85290 0.00000 0.00000 0.00000 0.00000 1.85290 A125 1.90969 0.00000 0.00000 -0.00001 0.00000 1.90969 A126 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A127 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A128 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A129 1.93930 0.00000 0.00000 0.00000 0.00000 1.93930 A130 1.87955 0.00000 0.00001 -0.00001 0.00001 1.87956 A131 1.87965 0.00000 -0.00002 0.00001 -0.00001 1.87965 A132 1.87798 0.00000 0.00000 0.00000 0.00000 1.87798 D1 0.75270 0.00001 0.00031 -0.00003 0.00028 0.75299 D2 -1.38507 0.00001 0.00032 -0.00005 0.00027 -1.38480 D3 2.86175 0.00001 0.00030 -0.00001 0.00029 2.86204 D4 -3.11078 0.00000 -0.00004 -0.00006 -0.00009 -3.11087 D5 1.03464 0.00000 -0.00003 -0.00007 -0.00011 1.03453 D6 -1.00173 0.00000 -0.00005 -0.00004 -0.00009 -1.00182 D7 -2.04091 0.00000 -0.00005 -0.00006 -0.00011 -2.04102 D8 2.10451 0.00000 -0.00004 -0.00008 -0.00012 2.10438 D9 0.06814 0.00000 -0.00006 -0.00004 -0.00011 0.06803 D10 -1.59321 -0.00001 0.00004 -0.00011 -0.00007 -1.59328 D11 2.55220 -0.00001 0.00004 -0.00013 -0.00009 2.55212 D12 0.51583 -0.00001 0.00002 -0.00009 -0.00007 0.51577 D13 -1.08341 0.00000 0.00006 -0.00009 -0.00003 -1.08344 D14 3.06200 0.00000 0.00007 -0.00011 -0.00004 3.06196 D15 1.02563 0.00000 0.00005 -0.00008 -0.00003 1.02561 D16 -0.75934 -0.00001 -0.00038 0.00001 -0.00036 -0.75971 D17 1.37554 0.00000 -0.00034 0.00006 -0.00027 1.37527 D18 -2.87116 -0.00001 -0.00037 0.00001 -0.00036 -2.87152 D19 3.10405 0.00000 -0.00004 0.00002 -0.00002 3.10402 D20 -1.04425 0.00000 0.00000 0.00007 0.00007 -1.04419 D21 0.99223 0.00000 -0.00003 0.00001 -0.00001 0.99221 D22 2.01991 0.00000 -0.00003 0.00005 0.00002 2.01993 D23 -2.12839 0.00000 0.00001 0.00010 0.00012 -2.12828 D24 -0.09191 0.00000 -0.00001 0.00005 0.00003 -0.09188 D25 1.53692 0.00000 -0.00013 0.00005 -0.00008 1.53684 D26 -2.61138 0.00000 -0.00009 0.00010 0.00001 -2.61137 D27 -0.57490 0.00000 -0.00011 0.00005 -0.00007 -0.57497 D28 1.07426 0.00000 -0.00021 0.00005 -0.00016 1.07410 D29 -3.07404 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-0.00100 0.00028 -0.00072 -1.12273 D209 1.00945 0.00000 -0.00098 0.00027 -0.00071 1.00874 D210 1.12292 0.00000 -0.00102 0.00028 -0.00074 1.12218 D211 -3.14035 0.00000 -0.00102 0.00029 -0.00074 -3.14108 D212 -1.00888 0.00000 -0.00101 0.00028 -0.00073 -1.00961 D213 -1.00620 0.00000 -0.00039 0.00015 -0.00024 -1.00644 D214 1.01209 0.00000 -0.00039 0.00015 -0.00023 1.01186 D215 -3.13840 0.00000 -0.00038 0.00016 -0.00022 -3.13862 D216 -3.13906 0.00000 -0.00037 0.00015 -0.00022 -3.13928 D217 -1.12076 0.00000 -0.00037 0.00015 -0.00022 -1.12098 D218 1.01193 0.00000 -0.00036 0.00015 -0.00021 1.01172 D219 1.12635 0.00000 -0.00037 0.00014 -0.00022 1.12613 D220 -3.13854 0.00000 -0.00036 0.00014 -0.00022 -3.13875 D221 -1.00584 0.00000 -0.00036 0.00015 -0.00021 -1.00605 D222 3.14013 0.00000 0.00012 -0.00005 0.00007 3.14019 D223 -1.04675 0.00000 0.00014 -0.00006 0.00008 -1.04667 D224 1.04383 0.00000 0.00014 -0.00006 0.00007 1.04390 D225 1.01056 0.00000 0.00014 -0.00005 0.00009 1.01065 D226 3.10687 0.00000 0.00015 -0.00006 0.00009 3.10696 D227 -1.08574 0.00000 0.00015 -0.00006 0.00009 -1.08565 D228 -1.01282 0.00000 0.00014 -0.00005 0.00009 -1.01273 D229 1.08350 0.00000 0.00016 -0.00006 0.00010 1.08359 D230 -3.10911 0.00000 0.00016 -0.00007 0.00009 -3.10902 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005147 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-9.790387D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456155 -0.024627 -0.334861 2 6 0 2.590763 -1.117510 -0.326572 3 6 0 3.769862 -0.634220 0.531356 4 1 0 3.474911 -0.685114 1.581096 5 1 0 4.586612 -1.349083 0.388179 6 6 0 4.241734 0.784924 0.210314 7 1 0 4.662147 0.836785 -0.798723 8 6 0 3.006417 -1.384096 -1.785954 9 1 0 3.621109 -2.286593 -1.798624 10 1 0 3.596815 -0.583697 -2.224644 11 1 0 2.130772 -1.560866 -2.411567 12 6 0 2.006051 -2.413216 0.241591 13 1 0 2.756665 -3.199557 0.133132 14 1 0 1.115180 -2.717788 -0.309167 15 1 0 1.762077 -2.311882 1.296290 16 6 0 1.871645 1.484208 -0.504843 17 6 0 3.095053 1.784345 0.373594 18 1 0 2.776467 1.800577 1.417683 19 1 0 3.431413 2.795251 0.121799 20 6 0 2.157187 1.735619 -1.998124 21 1 0 2.221905 2.815466 -2.147465 22 1 0 3.093687 1.304664 -2.342914 23 1 0 1.343824 1.355038 -2.616874 24 6 0 0.683883 2.358686 -0.098789 25 1 0 0.937475 3.398660 -0.317500 26 1 0 -0.208814 2.100216 -0.670063 27 1 0 0.472315 2.265512 0.962321 28 8 0 0.440625 -0.349235 -0.982332 29 1 0 -0.686001 -0.638788 0.633457 30 6 0 -0.212057 -0.518159 1.628884 31 1 0 -0.171204 -1.530798 2.067675 32 8 0 1.068453 -0.014378 1.449435 33 1 0 5.055137 1.055692 0.889773 34 6 0 -1.101122 0.381129 2.501991 35 1 0 -1.224935 1.354948 2.018081 36 1 0 -0.595063 0.563377 3.457502 37 6 0 -2.478038 -0.241391 2.762828 38 1 0 -2.978068 -0.431182 1.804120 39 1 0 -2.350598 -1.221332 3.240633 40 6 0 -3.384549 0.630638 3.639190 41 1 0 -2.886297 0.820468 4.598897 42 1 0 -3.513766 1.611216 3.162780 43 6 0 -4.763382 0.014061 3.901910 44 1 0 -5.260304 -0.177827 2.943017 45 1 0 -4.635157 -0.964506 4.380590 46 6 0 -5.663350 0.894056 4.774695 47 1 0 -6.638266 0.427067 4.941745 48 1 0 -5.208651 1.074445 5.754174 49 1 0 -5.836869 1.868070 4.305827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575373 0.000000 3 C 2.544637 1.536192 0.000000 4 H 2.860509 2.146597 1.091577 0.000000 5 H 3.475160 2.132583 1.094810 1.760621 0.000000 6 C 2.951616 2.575502 1.529608 2.151296 2.169001 7 H 3.351952 2.886664 2.174658 3.064187 2.488465 8 C 2.521337 1.540659 2.552467 3.470603 2.687954 9 H 3.456316 2.143667 2.860293 3.742809 2.567728 10 H 2.909685 2.213544 2.761890 3.809042 2.896957 11 H 2.669803 2.180679 3.493721 4.302907 3.730225 12 C 2.517944 1.530866 2.521869 2.634038 2.795204 13 H 3.462734 2.138638 2.786774 2.989130 2.614959 14 H 2.714783 2.176818 3.477797 3.643238 3.796115 15 H 2.825912 2.178744 2.725963 2.379345 3.119238 16 C 1.574201 2.705153 3.027321 3.409921 4.024435 17 C 2.541707 3.027426 2.515893 2.774993 3.470351 18 H 2.854121 3.404724 2.775003 2.587119 3.775826 19 H 3.473024 4.027087 3.470383 3.774173 4.310563 20 C 2.521181 3.335029 3.822973 4.517428 4.594772 21 H 3.455146 4.349714 4.633852 5.265572 5.418930 22 H 2.912181 3.191472 3.532409 4.416153 4.090241 23 H 2.669021 3.593583 4.444566 5.130955 5.182499 24 C 2.516408 3.971399 4.344863 4.458314 5.405181 25 H 3.462401 4.809286 5.000709 5.169183 6.029531 26 H 2.720191 4.278946 4.974979 5.137666 6.001138 27 H 2.809868 4.194509 4.412255 4.254957 5.506576 28 O 1.247353 2.375575 3.668281 3.986335 4.479643 29 H 2.429746 3.447899 4.457035 4.267710 5.325892 30 C 2.623510 3.469702 4.132036 3.691055 5.025635 31 H 3.269408 3.678544 4.323902 3.774400 5.048816 32 O 1.825961 2.586219 2.919706 2.501652 3.909622 33 H 3.952150 3.503633 2.153183 2.450602 2.500811 34 C 3.840838 4.886379 5.351712 4.788006 6.309687 35 H 3.824632 5.115662 5.578095 5.142117 6.613807 36 H 4.351466 5.224374 5.389725 4.652345 6.318861 37 C 5.012039 6.000393 6.646054 6.085308 7.534933 38 H 4.939925 6.001897 6.869913 6.461823 7.750601 39 H 5.357950 6.095307 6.718996 6.080966 7.501846 40 C 6.297211 7.381574 7.902157 7.281424 8.833332 41 H 6.626692 7.616704 7.935078 7.199921 8.847681 42 H 6.293615 7.542333 8.063350 7.524391 9.059686 43 C 7.525580 8.558268 9.197671 8.587461 10.081014 44 H 7.475211 8.556429 9.357794 8.855290 10.240156 45 H 7.760343 8.625236 9.250407 8.584196 10.056255 46 C 8.811293 9.909576 10.455957 9.808194 11.372551 47 H 9.672965 10.738522 11.353722 10.714815 12.242858 48 H 9.094171 10.129709 10.526684 9.793614 11.428673 49 H 8.849095 10.069647 10.620610 10.032554 11.590815 6 7 8 9 10 6 C 0.000000 7 H 1.094346 0.000000 8 C 3.196207 2.940813 0.000000 9 H 3.722261 3.440792 1.092020 0.000000 10 H 2.866717 2.277269 1.087041 1.755545 0.000000 11 H 4.102822 3.841595 1.090593 1.767338 1.771745 12 C 3.902225 4.324304 2.484101 2.605173 3.458321 13 H 4.252938 4.559745 2.653520 2.304876 3.620454 14 H 4.723790 5.045358 2.745253 2.946879 3.792349 15 H 4.113180 4.765877 3.450999 3.610420 4.330111 16 C 2.572502 2.879657 3.340078 4.353555 3.195335 17 C 1.529830 2.174393 3.835430 4.644116 3.551089 18 H 2.153206 3.065476 4.523086 5.269062 4.429930 19 H 2.169301 2.489510 4.613793 5.435913 4.117092 20 C 3.182193 2.919125 3.240190 4.284980 2.739173 21 H 3.709707 3.418928 4.287479 5.301931 3.667513 22 H 2.847300 2.250224 2.747226 3.670361 1.957814 23 H 4.088509 3.819101 3.310212 4.372304 2.998085 24 C 3.902636 4.316558 4.716896 5.752856 4.654251 25 H 4.245977 4.546203 5.414022 6.458926 5.154460 26 H 4.723604 5.033793 4.870662 5.931784 4.909473 27 H 4.119001 4.764161 5.224397 6.185417 5.295021 28 O 4.142119 4.388804 2.880977 3.812501 3.399977 29 H 5.146705 5.729847 4.476939 5.213586 5.149203 30 C 4.852486 5.611329 4.771744 5.437678 5.418624 31 H 5.318494 6.097784 4.996924 5.468193 5.789557 32 O 3.499145 4.323579 4.012428 4.714754 4.496176 33 H 1.093894 1.747392 4.160449 4.522697 3.809710 34 C 5.827602 6.657147 6.194705 6.921814 6.733690 35 H 5.785968 6.546802 6.314854 7.163254 6.708826 36 H 5.829915 6.769672 6.652603 7.316099 7.153629 37 C 7.261128 8.051667 7.216400 7.886019 7.867394 38 H 7.492974 8.170399 7.043488 7.744124 7.712541 39 H 7.527731 8.350499 7.347834 7.886075 8.102318 40 C 8.363084 9.191674 8.621819 9.335914 9.197750 41 H 8.370767 9.279740 8.963844 9.639940 9.516467 42 H 8.339520 9.118048 8.716343 9.524437 9.187075 43 C 9.762900 10.564725 9.730180 10.396576 10.381949 44 H 9.933946 10.652939 9.599840 10.286378 10.262457 45 H 9.962474 10.793970 9.828324 10.396948 10.561226 46 C 10.906703 11.733804 11.108418 11.812123 11.701503 47 H 11.869663 12.681490 11.897990 12.571846 12.535377 48 H 10.960291 11.850300 11.418638 12.095702 11.997801 49 H 10.932734 11.719613 11.220075 11.999121 11.732545 11 12 13 14 15 11 H 0.000000 12 C 2.789499 0.000000 13 H 3.090719 1.092482 0.000000 14 H 2.605760 1.090756 1.766975 0.000000 15 H 3.801074 1.087282 1.769211 1.777843 0.000000 16 C 3.602114 3.970535 4.809151 4.274027 4.203140 17 C 4.458408 4.338534 5.001162 4.965407 4.405368 18 H 5.136086 4.442160 5.162539 5.114441 4.237456 19 H 5.204360 5.401309 6.032673 5.995354 5.499901 20 C 3.322416 4.717202 5.409029 4.875571 5.233692 21 H 4.385241 5.752678 6.455044 5.934736 6.193592 22 H 3.023769 4.656743 5.150961 4.922473 5.300603 23 H 3.027199 4.775888 5.504816 4.686759 5.379042 24 C 4.775491 4.963369 5.936689 5.099104 4.992289 25 H 5.514161 5.935683 6.859226 6.119035 5.991207 26 H 4.680814 5.109580 6.125911 5.009628 5.217045 27 H 5.364212 4.976173 5.981036 5.182976 4.767342 28 O 2.523362 2.865059 3.838311 2.553080 3.284864 29 H 4.249307 3.247968 4.319700 2.907754 3.038367 30 C 4.785534 3.230453 4.270887 3.218069 2.687985 31 H 5.036229 2.975514 3.885824 2.951797 2.223219 32 O 4.292725 2.844714 3.837718 3.225413 2.404805 33 H 5.128073 4.663731 4.895164 5.585685 4.727584 34 C 6.193508 4.751031 5.771943 4.734754 4.111439 35 H 6.275709 5.272025 6.336378 5.242080 4.784231 36 H 6.810914 5.095879 6.036985 5.280035 4.300472 37 C 7.053829 5.583951 6.562633 5.336751 4.941279 38 H 6.719259 5.586716 6.583559 5.142881 5.124831 39 H 7.221172 5.421736 6.297147 5.181898 4.678019 40 C 8.475441 7.061677 8.042222 6.859230 6.374586 41 H 8.943620 7.306017 8.242977 7.253976 6.505859 42 H 8.543785 7.429520 8.464077 7.226467 6.834398 43 C 9.479965 8.069375 9.004561 7.730049 7.401410 44 H 9.231055 8.068121 9.016546 7.594399 7.521951 45 H 9.605562 7.958373 8.813363 7.624577 7.228618 46 C 10.881973 9.502988 10.449805 9.210838 8.804221 47 H 11.615469 10.241234 11.159744 9.878164 9.558083 48 H 11.291206 9.726473 10.644692 9.546517 8.940414 49 H 10.971066 9.816252 10.813928 9.521515 9.180048 16 17 18 19 20 16 C 0.000000 17 C 1.535727 0.000000 18 H 2.148231 1.091734 0.000000 19 H 2.131757 1.094746 1.760013 0.000000 20 C 1.540984 2.550884 3.472098 2.690826 0.000000 21 H 2.143160 2.860303 3.748042 2.571551 1.092045 22 H 2.214527 2.758534 3.806396 2.900124 1.087030 23 H 2.180816 3.491991 4.304489 3.732636 1.090529 24 C 1.529826 2.523242 2.643876 2.790729 2.483206 25 H 2.138433 2.781863 2.991090 2.603231 2.660432 26 H 2.176023 3.479156 3.655184 3.789640 2.737634 27 H 2.172816 2.730727 2.394292 3.121436 3.447291 28 O 2.374306 3.665609 3.979689 4.477914 2.885313 29 H 3.513459 4.498385 4.307458 5.385863 4.543869 30 C 3.592225 4.220694 3.788459 5.150230 4.883444 31 H 4.458850 4.952628 4.495477 5.956508 5.711533 32 O 2.590383 2.915467 2.492465 3.903872 4.016652 33 H 3.501885 2.153906 2.454767 2.500466 4.147332 34 C 4.369803 4.909885 4.269222 5.660139 5.718588 35 H 3.996331 4.642307 4.070662 5.229908 5.264368 36 H 4.757389 4.961673 4.130222 5.685128 6.221968 37 C 5.707461 6.393073 5.795591 7.149674 6.932571 38 H 5.702608 6.621009 6.184234 7.370313 6.747068 39 H 6.259063 6.849023 6.224297 7.700112 7.517197 40 C 6.747530 7.347135 6.652967 7.969625 7.981925 41 H 7.009046 7.386392 6.568686 7.991097 8.354335 42 H 6.516920 7.175376 6.530563 7.673658 7.668775 43 C 8.099653 8.794197 8.137097 9.443459 9.255724 44 H 8.094122 8.959020 8.416081 9.609600 9.115664 45 H 8.497183 9.130626 8.447288 9.866236 9.701268 46 C 9.219433 9.842353 9.128079 10.391280 10.379793 47 H 10.158812 10.837329 10.146071 11.412214 11.279809 48 H 9.459059 9.919985 9.115621 10.456363 10.714049 49 H 9.094563 9.759543 9.084905 10.211112 10.181467 21 22 23 24 25 21 H 0.000000 22 H 1.755200 0.000000 23 H 1.767547 1.771895 0.000000 24 C 2.602159 3.457487 2.789907 0.000000 25 H 2.310551 3.624413 3.103003 1.092561 0.000000 26 H 2.933035 3.786535 2.599239 1.090903 1.767551 27 H 3.610302 4.326592 3.794618 1.086000 1.771536 28 O 3.813899 3.409589 2.528249 2.858787 3.838695 29 H 5.302953 5.188625 4.319743 3.376035 4.454321 30 C 5.594465 5.479581 4.894497 3.473298 4.522312 31 H 6.510329 6.176783 5.706870 4.533522 5.587288 32 O 4.719763 4.497039 4.299535 2.859427 3.845522 33 H 4.510967 3.789398 5.114687 4.667216 4.888982 34 C 6.211758 6.474754 5.755783 3.723040 4.605529 35 H 5.600499 6.137695 5.299182 3.021956 3.782554 36 H 6.665048 6.913841 6.425266 4.184022 4.963682 37 C 7.452839 7.713819 6.789433 4.994696 5.865502 38 H 7.293522 7.554949 6.435411 4.981396 5.873707 39 H 8.138496 8.197371 7.388966 5.759891 6.694480 40 C 8.348123 8.843495 7.875315 5.788849 6.480527 41 H 8.694087 9.175151 8.381351 6.097586 6.740865 42 H 7.908656 8.606107 7.554218 5.368128 5.926285 43 C 9.655932 10.119140 9.032758 7.153709 7.858670 44 H 9.531855 9.996400 8.767929 7.142818 7.863504 45 H 10.194262 10.492362 9.491733 7.707180 8.494909 46 C 10.667022 11.292238 10.195503 8.135315 8.704848 47 H 11.595860 12.188000 11.032117 9.096813 9.689266 48 H 10.985455 11.599338 10.634289 8.404071 8.946623 49 H 10.367563 11.148004 9.987459 7.884259 8.343236 26 27 28 29 30 26 H 0.000000 27 H 1.776496 0.000000 28 O 2.553252 3.258771 0.000000 29 H 3.070670 3.144011 1.990955 0.000000 30 C 3.484402 2.943043 2.696847 1.109076 0.000000 31 H 4.547624 4.005983 3.327607 1.765695 1.104375 32 O 3.255026 2.406358 2.533731 2.033179 1.387697 33 H 5.588676 4.740378 5.174197 5.991463 5.546767 34 C 3.716638 2.897790 3.879552 2.168865 1.536708 35 H 2.968846 2.196455 3.831555 2.486487 2.164700 36 H 4.421296 3.203512 4.649477 3.070619 2.158763 37 C 4.734685 4.269774 4.749363 2.811324 2.548940 38 H 4.494254 4.459364 4.411178 2.582077 2.772920 39 H 5.559988 5.031663 5.136625 3.147635 2.768671 40 C 5.551091 4.971302 6.078698 4.234150 3.927565 41 H 6.047199 5.156851 6.602025 4.763973 4.214790 42 H 5.084537 4.599888 6.054960 4.410923 4.217624 43 C 6.782261 6.412701 7.146292 5.266311 5.115121 44 H 6.615239 6.538807 6.923753 5.144979 5.227578 45 H 7.382014 6.942899 7.409659 5.453707 5.228280 46 C 7.800780 7.352651 8.482196 6.653831 6.450354 47 H 8.696532 8.353207 9.263263 7.424746 7.291410 48 H 8.204962 7.526877 8.906274 7.043527 6.672358 49 H 7.515875 7.151419 8.502235 6.804563 6.670729 31 32 33 34 35 31 H 0.000000 32 O 2.053899 0.000000 33 H 5.949120 4.165564 0.000000 34 C 2.169987 2.443636 6.399516 0.000000 35 H 3.072514 2.730942 6.387640 1.094450 0.000000 36 H 2.548891 2.670846 6.225782 1.096500 1.759334 37 C 2.732634 3.788684 7.870164 1.533448 2.161761 38 H 3.026070 4.083363 8.220657 2.160972 2.511874 39 H 2.494264 4.044136 8.096684 2.162097 3.065774 40 C 4.179359 5.004027 8.886409 2.563106 2.795809 41 H 4.394003 5.124073 8.768085 2.788706 3.115510 42 H 4.716378 5.155079 8.882639 2.787581 2.571916 43 C 5.180647 6.326589 10.322852 3.937849 4.226984 44 H 5.338136 6.504665 10.589888 4.219684 4.414647 45 H 5.059361 6.482713 10.496132 4.222472 4.752991 46 C 6.585707 7.563053 11.401961 5.122714 5.245080 47 H 7.342779 8.472581 12.391502 6.050990 6.221971 48 H 6.764129 7.688846 11.358174 5.284806 5.468735 49 H 6.975771 7.706235 11.444002 5.281299 5.173684 36 37 38 39 40 36 H 0.000000 37 C 2.162364 0.000000 38 H 3.066192 1.097803 0.000000 39 H 2.512792 1.097644 1.755456 0.000000 40 C 2.796206 1.533038 2.158742 2.158169 0.000000 41 H 2.572670 2.159947 3.063630 2.510140 1.097875 42 H 3.115069 2.159825 2.510840 3.063062 1.097814 43 C 4.227781 2.566235 2.790396 2.790163 1.533091 44 H 4.751690 2.788820 2.563178 3.105458 2.157946 45 H 4.416885 2.791632 3.109433 2.566061 2.158281 46 C 5.247083 3.934852 4.217975 4.219306 2.559629 47 H 6.224297 4.743629 4.896768 4.898480 3.510665 48 H 5.178909 4.258618 4.779680 4.444880 2.827981 49 H 5.467944 4.255869 4.440478 4.778403 2.826574 41 42 43 44 45 41 H 0.000000 42 H 1.755401 0.000000 43 C 2.158594 2.158415 0.000000 44 H 3.061771 2.509854 1.096918 0.000000 45 H 2.508446 3.061849 1.096891 1.753935 0.000000 46 C 2.783585 2.780881 1.531694 2.160190 2.160267 47 H 3.788084 3.785423 2.183352 2.501917 2.502763 48 H 2.606242 3.142623 2.180267 3.077898 2.524471 49 H 3.144716 2.601795 2.180109 2.524950 3.077855 46 47 48 49 46 C 0.000000 47 H 1.093822 0.000000 48 H 1.094838 1.767184 0.000000 49 H 1.094829 1.767235 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8258179 0.1658775 0.1565745 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9552228712 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603420991 A.U. after 8 cycles Convg = 0.4035D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000024032 0.000059287 0.000050177 2 6 0.000006373 -0.000024576 -0.000007377 3 6 -0.000006753 0.000003677 -0.000001080 4 1 0.000013870 0.000001098 0.000006533 5 1 -0.000002091 -0.000003183 -0.000000842 6 6 -0.000005363 -0.000001263 0.000001000 7 1 0.000001777 -0.000002076 -0.000000077 8 6 -0.000003787 0.000001176 0.000009581 9 1 -0.000000277 -0.000000739 -0.000003344 10 1 0.000000022 0.000000169 -0.000002303 11 1 -0.000000174 0.000001710 -0.000001665 12 6 0.000005391 0.000010877 0.000001382 13 1 -0.000000431 -0.000001900 -0.000001790 14 1 -0.000002562 -0.000000975 -0.000002975 15 1 -0.000019713 -0.000009090 0.000017134 16 6 0.000010871 -0.000014235 -0.000030292 17 6 0.000021767 0.000018148 0.000007353 18 1 -0.000006999 -0.000028355 -0.000021907 19 1 0.000000525 -0.000003232 0.000002222 20 6 -0.000004175 0.000000503 0.000011173 21 1 0.000002616 0.000001899 -0.000000139 22 1 0.000003177 0.000000604 -0.000000998 23 1 0.000002752 0.000002615 0.000000443 24 6 -0.000007316 0.000028338 0.000007879 25 1 0.000004230 -0.000000248 0.000003410 26 1 0.000002472 0.000001311 -0.000000506 27 1 0.000002109 -0.000029445 -0.000013228 28 8 -0.000034171 -0.000006620 -0.000030278 29 1 -0.000004189 0.000017133 0.000038435 30 6 -0.000047100 -0.000035627 -0.000022835 31 1 0.000027599 -0.000007698 -0.000031806 32 8 0.000008203 0.000003980 0.000021389 33 1 0.000001658 -0.000002201 0.000000519 34 6 0.000005595 0.000004381 0.000002774 35 1 0.000002027 -0.000000865 -0.000002163 36 1 -0.000000644 -0.000000270 -0.000000528 37 6 0.000003377 0.000000579 0.000000671 38 1 -0.000000745 0.000002913 -0.000001801 39 1 -0.000002967 -0.000000026 -0.000002361 40 6 0.000000483 0.000001733 0.000000147 41 1 0.000000775 0.000001204 -0.000000164 42 1 -0.000000723 -0.000000069 0.000000092 43 6 -0.000000906 -0.000000241 0.000000367 44 1 -0.000000502 0.000001798 -0.000001197 45 1 -0.000000455 0.000002315 -0.000000968 46 6 -0.000000881 0.000001949 -0.000001035 47 1 -0.000000039 0.000001698 -0.000000187 48 1 -0.000000159 0.000000431 0.000000640 49 1 0.000001421 0.000001410 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059287 RMS 0.000012989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031284 RMS 0.000004261 Search for a local minimum. Step number 27 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 DE= -2.42D-07 DEPred=-9.79D-08 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.27D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00048 0.00087 0.00142 0.00222 0.00240 Eigenvalues --- 0.00250 0.00283 0.00322 0.00346 0.00363 Eigenvalues --- 0.00450 0.00725 0.00969 0.01169 0.01323 Eigenvalues --- 0.01571 0.01795 0.01903 0.02203 0.02533 Eigenvalues --- 0.02629 0.02660 0.02861 0.03072 0.03108 Eigenvalues --- 0.03390 0.03428 0.03440 0.03445 0.03493 Eigenvalues --- 0.03671 0.03908 0.04168 0.04206 0.04347 Eigenvalues --- 0.04492 0.04607 0.04745 0.04791 0.04793 Eigenvalues --- 0.04820 0.04876 0.05016 0.05147 0.05209 Eigenvalues --- 0.05274 0.05442 0.05449 0.05491 0.05774 Eigenvalues --- 0.05778 0.05810 0.05827 0.06028 0.06106 Eigenvalues --- 0.06392 0.07004 0.07265 0.07396 0.07686 Eigenvalues --- 0.08031 0.08324 0.08440 0.08476 0.08524 Eigenvalues --- 0.08674 0.09011 0.09408 0.09677 0.10295 Eigenvalues --- 0.10923 0.11112 0.11297 0.11417 0.12016 Eigenvalues --- 0.12283 0.12308 0.12345 0.12888 0.14635 Eigenvalues --- 0.15990 0.15998 0.16001 0.16002 0.16006 Eigenvalues --- 0.16015 0.16058 0.16101 0.16186 0.16530 Eigenvalues --- 0.19927 0.21127 0.21868 0.21913 0.22034 Eigenvalues --- 0.22181 0.22996 0.23731 0.24043 0.25265 Eigenvalues --- 0.26232 0.26748 0.27281 0.27737 0.27909 Eigenvalues --- 0.28067 0.28464 0.28866 0.29160 0.29279 Eigenvalues --- 0.29347 0.29959 0.30584 0.31664 0.32444 Eigenvalues --- 0.33368 0.33925 0.33979 0.34030 0.34034 Eigenvalues --- 0.34064 0.34121 0.34144 0.34260 0.34261 Eigenvalues --- 0.34301 0.34349 0.34375 0.34383 0.34540 Eigenvalues --- 0.34620 0.34630 0.34736 0.34787 0.34924 Eigenvalues --- 0.34938 0.34973 0.35367 0.35445 0.36394 Eigenvalues --- 0.761371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.40937589D-08. DIIS coeffs: 2.27445 -1.61918 -0.09997 0.67167 -0.22697 Iteration 1 RMS(Cart)= 0.00049868 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97702 0.00002 0.00011 0.00004 0.00015 2.97717 R2 2.97481 0.00000 0.00003 0.00001 0.00004 2.97485 R3 2.35716 0.00003 0.00010 0.00002 0.00013 2.35728 R4 4.59155 0.00001 0.00034 -0.00011 0.00023 4.59179 R5 4.95771 0.00000 -0.00006 -0.00021 -0.00027 4.95744 R6 3.45057 -0.00001 -0.00047 -0.00019 -0.00066 3.44991 R7 2.90298 0.00000 0.00008 -0.00004 0.00004 2.90302 R8 2.91142 -0.00001 -0.00006 0.00002 -0.00005 2.91138 R9 2.89292 0.00000 0.00002 0.00000 0.00001 2.89293 R10 2.06278 0.00000 0.00001 0.00000 0.00001 2.06279 R11 2.06889 0.00000 0.00000 0.00000 0.00001 2.06890 R12 2.89054 0.00000 -0.00001 0.00000 -0.00001 2.89053 R13 4.72744 0.00001 0.00064 0.00023 0.00087 4.72831 R14 2.06801 0.00000 0.00000 0.00001 0.00000 2.06802 R15 2.89096 -0.00001 -0.00002 0.00000 -0.00002 2.89094 R16 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 R17 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R18 2.05421 0.00000 -0.00001 0.00001 0.00000 2.05421 R19 2.06092 0.00000 0.00000 0.00000 0.00000 2.06092 R20 2.06449 0.00000 0.00001 0.00000 0.00001 2.06450 R21 2.06123 0.00000 0.00001 0.00000 0.00001 2.06124 R22 2.05466 0.00000 0.00001 0.00000 0.00002 2.05468 R23 5.07956 -0.00001 0.00088 -0.00036 0.00052 5.08007 R24 4.54442 0.00000 0.00062 -0.00014 0.00048 4.54490 R25 2.90210 0.00001 0.00005 -0.00004 0.00000 2.90210 R26 2.91204 -0.00001 -0.00006 0.00001 -0.00005 2.91198 R27 2.89095 0.00001 0.00008 -0.00003 0.00005 2.89100 R28 2.06308 -0.00001 -0.00002 0.00000 -0.00002 2.06306 R29 2.06877 0.00000 -0.00001 0.00000 -0.00001 2.06876 R30 4.71008 0.00000 0.00047 -0.00015 0.00032 4.71040 R31 2.06367 0.00000 0.00001 0.00000 0.00001 2.06368 R32 2.05419 0.00000 0.00001 0.00001 0.00001 2.05420 R33 2.06080 0.00000 -0.00001 0.00000 -0.00001 2.06079 R34 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R35 2.06151 0.00000 0.00001 0.00000 0.00001 2.06152 R36 2.05224 0.00000 -0.00002 -0.00001 -0.00003 2.05221 R37 4.54736 -0.00001 -0.00130 -0.00052 -0.00181 4.54554 R38 3.76236 0.00001 0.00036 -0.00007 0.00029 3.76265 R39 5.09630 0.00000 0.00000 -0.00012 -0.00013 5.09617 R40 4.78806 0.00001 -0.00029 -0.00007 -0.00036 4.78770 R41 2.09585 -0.00003 -0.00012 0.00000 -0.00012 2.09573 R42 2.08697 0.00000 -0.00001 -0.00002 -0.00003 2.08693 R43 2.62237 0.00001 0.00018 0.00001 0.00019 2.62256 R44 2.90396 0.00000 -0.00009 0.00003 -0.00006 2.90389 R45 2.06821 0.00000 0.00002 -0.00001 0.00001 2.06822 R46 2.07208 0.00000 0.00000 0.00000 -0.00001 2.07208 R47 2.89780 0.00000 -0.00001 0.00001 0.00000 2.89780 R48 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 R49 2.07425 0.00000 0.00000 0.00000 0.00000 2.07424 R50 2.89702 0.00000 0.00000 0.00000 0.00000 2.89702 R51 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R52 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 R53 2.89712 0.00000 0.00000 0.00000 0.00000 2.89713 R54 2.07287 0.00000 0.00000 0.00000 0.00000 2.07287 R55 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R56 2.89448 0.00000 0.00000 0.00000 0.00000 2.89449 R57 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R58 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R59 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A1 2.06622 0.00000 -0.00017 0.00001 -0.00016 2.06606 A2 1.99167 0.00000 -0.00003 -0.00002 -0.00005 1.99162 A3 2.04600 0.00000 0.00003 0.00004 0.00006 2.04606 A4 1.90024 0.00000 0.00002 -0.00004 -0.00001 1.90023 A5 1.72306 0.00000 0.00001 0.00001 0.00002 1.72308 A6 1.99135 0.00000 -0.00008 -0.00004 -0.00012 1.99123 A7 2.11531 0.00001 0.00025 -0.00003 0.00022 2.11553 A8 2.01414 0.00001 0.00036 0.00006 0.00042 2.01456 A9 1.72762 0.00001 0.00035 0.00001 0.00035 1.72797 A10 0.95793 0.00000 0.00000 0.00004 0.00004 0.95797 A11 1.91504 0.00000 0.00002 -0.00001 0.00001 1.91506 A12 1.88532 0.00000 -0.00002 -0.00001 -0.00003 1.88529 A13 1.89023 0.00000 0.00003 0.00001 0.00003 1.89027 A14 1.95668 0.00000 0.00001 -0.00004 -0.00004 1.95664 A15 1.93068 0.00000 0.00002 0.00001 0.00002 1.93070 A16 1.88405 0.00000 -0.00005 0.00004 -0.00001 1.88404 A17 1.89126 0.00000 0.00009 0.00004 0.00014 1.89140 A18 1.86936 0.00000 -0.00005 -0.00001 -0.00006 1.86930 A19 1.99484 0.00000 0.00000 0.00000 0.00001 1.99485 A20 1.87224 0.00000 -0.00007 -0.00001 -0.00008 1.87216 A21 1.90546 0.00000 0.00003 -0.00002 0.00002 1.90548 A22 1.92646 0.00000 -0.00001 -0.00002 -0.00002 1.92644 A23 1.76890 0.00000 -0.00025 -0.00011 -0.00036 1.76854 A24 1.93478 0.00000 -0.00005 0.00003 -0.00002 1.93477 A25 1.93102 0.00000 0.00004 -0.00002 0.00002 1.93104 A26 1.90569 0.00000 0.00002 -0.00001 0.00001 1.90570 A27 1.93414 0.00000 -0.00001 0.00000 0.00000 1.93414 A28 1.84972 0.00000 -0.00002 0.00001 -0.00001 1.84971 A29 1.90641 0.00000 0.00002 -0.00001 0.00001 1.90642 A30 1.88164 0.00000 0.00001 0.00002 0.00002 1.88166 A31 1.98384 0.00000 0.00002 -0.00001 0.00002 1.98386 A32 1.93351 0.00000 0.00000 -0.00001 -0.00001 1.93350 A33 1.87352 0.00000 -0.00001 0.00000 -0.00001 1.87350 A34 1.88740 0.00000 0.00000 0.00001 0.00000 1.88740 A35 1.90067 0.00000 -0.00002 0.00000 -0.00002 1.90064 A36 1.88592 0.00000 -0.00003 0.00001 -0.00002 1.88591 A37 1.94002 0.00000 -0.00005 0.00000 -0.00004 1.93998 A38 1.94640 0.00000 0.00016 0.00000 0.00017 1.94657 A39 1.88604 0.00000 -0.00003 0.00000 -0.00003 1.88601 A40 1.89395 0.00000 -0.00006 0.00000 -0.00006 1.89389 A41 1.90981 0.00000 -0.00001 -0.00002 -0.00002 1.90978 A42 1.92518 0.00000 -0.00046 0.00001 -0.00045 1.92473 A43 1.78804 -0.00001 -0.00044 0.00000 -0.00043 1.78761 A44 1.91327 0.00000 -0.00001 -0.00002 -0.00003 1.91324 A45 1.88590 0.00001 0.00017 0.00002 0.00019 1.88609 A46 1.89052 0.00000 -0.00016 0.00004 -0.00012 1.89039 A47 1.95497 0.00000 0.00003 -0.00004 -0.00001 1.95496 A48 1.93368 0.00000 0.00003 -0.00002 0.00001 1.93368 A49 1.88369 0.00000 -0.00006 0.00003 -0.00003 1.88366 A50 1.99148 0.00000 -0.00002 -0.00002 -0.00004 1.99144 A51 1.90765 0.00000 0.00002 -0.00001 0.00001 1.90766 A52 1.92667 0.00000 0.00003 -0.00001 0.00002 1.92669 A53 1.89386 -0.00001 -0.00002 0.00002 -0.00001 1.89385 A54 1.86886 0.00000 -0.00001 0.00001 0.00000 1.86886 A55 1.87119 0.00001 0.00000 0.00002 0.00002 1.87121 A56 1.77351 0.00001 0.00002 0.00001 0.00003 1.77355 A57 1.88055 0.00000 -0.00006 0.00002 -0.00004 1.88052 A58 1.98485 0.00000 0.00004 0.00000 0.00004 1.98489 A59 1.93337 0.00000 0.00005 -0.00002 0.00003 1.93340 A60 1.87296 0.00000 -0.00003 0.00000 -0.00003 1.87293 A61 1.88778 0.00000 -0.00003 -0.00001 -0.00003 1.88774 A62 1.90100 0.00000 0.00003 0.00000 0.00003 1.90103 A63 1.88679 0.00000 -0.00001 0.00001 0.00000 1.88679 A64 1.94004 0.00000 -0.00004 0.00003 -0.00001 1.94003 A65 1.94073 -0.00001 -0.00006 -0.00007 -0.00013 1.94060 A66 1.88666 0.00000 0.00006 0.00000 0.00006 1.88672 A67 1.89914 0.00001 0.00005 0.00004 0.00009 1.89923 A68 1.90914 0.00000 0.00001 -0.00001 0.00000 1.90913 A69 1.80371 0.00001 0.00104 0.00025 0.00129 1.80499 A70 0.90273 -0.00001 0.00006 0.00002 0.00009 0.90282 A71 1.12177 0.00001 0.00005 0.00006 0.00012 1.12189 A72 2.03350 -0.00001 -0.00034 -0.00007 -0.00041 2.03310 A73 2.32277 0.00000 0.00010 0.00004 0.00014 2.32290 A74 1.31217 0.00001 0.00009 0.00009 0.00019 1.31236 A75 1.70138 0.00001 0.00024 0.00024 0.00048 1.70186 A76 0.93988 -0.00002 -0.00036 -0.00010 -0.00046 0.93942 A77 2.65884 0.00000 -0.00042 -0.00016 -0.00057 2.65827 A78 2.01882 -0.00001 -0.00030 -0.00007 -0.00037 2.01845 A79 2.28298 -0.00001 0.00026 0.00006 0.00032 2.28330 A80 1.84698 0.00000 -0.00013 0.00009 -0.00004 1.84694 A81 1.89415 0.00000 0.00004 0.00001 0.00006 1.89420 A82 1.90325 -0.00001 0.00017 -0.00009 0.00008 1.90333 A83 1.92850 -0.00001 -0.00021 0.00003 -0.00017 1.92832 A84 1.90949 0.00002 0.00017 0.00002 0.00019 1.90968 A85 1.97674 0.00000 -0.00005 -0.00006 -0.00011 1.97663 A86 1.41585 0.00000 0.00005 0.00000 0.00006 1.41591 A87 1.44160 0.00001 0.00016 0.00006 0.00021 1.44182 A88 1.41632 -0.00001 -0.00012 0.00003 -0.00009 1.41623 A89 1.43045 -0.00001 -0.00030 0.00002 -0.00028 1.43016 A90 1.01189 0.00000 -0.00007 0.00001 -0.00005 1.01184 A91 1.08909 0.00000 -0.00003 -0.00006 -0.00008 1.08901 A92 2.09785 0.00000 0.00046 0.00007 0.00053 2.09838 A93 1.82703 0.00001 0.00010 0.00001 0.00012 1.82714 A94 2.47108 0.00000 0.00003 -0.00007 -0.00004 2.47104 A95 2.09119 0.00000 -0.00009 -0.00003 -0.00012 2.09107 A96 2.87145 0.00000 -0.00018 0.00007 -0.00011 2.87134 A97 1.45462 0.00001 0.00020 0.00006 0.00027 1.45489 A98 1.02076 0.00000 0.00053 0.00013 0.00066 1.02142 A99 1.82741 0.00000 -0.00008 0.00003 -0.00005 1.82737 A100 2.68677 0.00001 -0.00004 0.00012 0.00009 2.68686 A101 1.43997 0.00000 -0.00054 -0.00003 -0.00057 1.43940 A102 1.71281 0.00000 -0.00048 0.00000 -0.00048 1.71232 A103 1.91234 0.00000 0.00002 -0.00003 -0.00001 1.91232 A104 1.90219 0.00000 0.00004 0.00001 0.00004 1.90224 A105 1.95904 0.00000 -0.00007 0.00004 -0.00002 1.95902 A106 1.86463 0.00000 -0.00003 0.00002 -0.00001 1.86461 A107 1.91224 0.00000 0.00001 -0.00003 -0.00001 1.91222 A108 1.91098 0.00000 0.00003 -0.00001 0.00001 1.91099 A109 1.90776 0.00000 0.00000 0.00000 0.00000 1.90776 A110 1.90945 0.00000 -0.00002 0.00001 -0.00001 1.90944 A111 1.97934 0.00000 0.00004 -0.00002 0.00001 1.97935 A112 1.85322 0.00000 0.00001 0.00000 0.00000 1.85322 A113 1.90522 0.00000 -0.00002 0.00001 -0.00001 1.90521 A114 1.90460 0.00000 0.00000 0.00000 0.00000 1.90461 A115 1.90679 0.00000 0.00001 0.00000 0.00001 1.90680 A116 1.90668 0.00000 0.00001 -0.00001 0.00000 1.90668 A117 1.98342 0.00000 -0.00002 0.00001 -0.00001 1.98341 A118 1.85284 0.00000 0.00000 0.00000 0.00000 1.85285 A119 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A120 1.90470 0.00000 0.00000 0.00000 0.00000 1.90470 A121 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A122 1.90545 0.00000 0.00001 -0.00001 0.00000 1.90545 A123 1.97690 0.00000 -0.00001 0.00001 0.00000 1.97690 A124 1.85290 0.00000 0.00000 0.00000 0.00000 1.85291 A125 1.90969 0.00000 -0.00001 0.00001 0.00000 1.90969 A126 1.90982 0.00000 0.00001 -0.00001 0.00000 1.90982 A127 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A128 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A129 1.93930 0.00000 -0.00001 0.00000 -0.00001 1.93929 A130 1.87956 0.00000 0.00000 0.00000 0.00000 1.87955 A131 1.87965 0.00000 0.00000 0.00000 0.00000 1.87965 A132 1.87798 0.00000 0.00000 0.00000 0.00000 1.87798 D1 0.75299 0.00000 0.00024 -0.00006 0.00018 0.75317 D2 -1.38480 0.00000 0.00023 0.00000 0.00023 -1.38457 D3 2.86204 0.00000 0.00029 -0.00005 0.00024 2.86227 D4 -3.11087 0.00000 -0.00016 -0.00013 -0.00029 -3.11116 D5 1.03453 0.00000 -0.00017 -0.00007 -0.00024 1.03429 D6 -1.00182 0.00000 -0.00011 -0.00012 -0.00024 -1.00206 D7 -2.04102 0.00000 -0.00013 -0.00012 -0.00024 -2.04126 D8 2.10438 0.00000 -0.00013 -0.00006 -0.00019 2.10419 D9 0.06803 0.00000 -0.00008 -0.00011 -0.00019 0.06785 D10 -1.59328 -0.00001 -0.00015 -0.00012 -0.00028 -1.59356 D11 2.55212 -0.00001 -0.00016 -0.00006 -0.00022 2.55189 D12 0.51577 -0.00001 -0.00010 -0.00011 -0.00022 0.51555 D13 -1.08344 -0.00001 -0.00013 -0.00007 -0.00020 -1.08364 D14 3.06196 0.00000 -0.00014 -0.00001 -0.00015 3.06181 D15 1.02561 0.00000 -0.00008 -0.00006 -0.00014 1.02547 D16 -0.75971 0.00000 -0.00033 0.00000 -0.00033 -0.76003 D17 1.37527 0.00000 -0.00019 -0.00005 -0.00024 1.37503 D18 -2.87152 0.00000 -0.00026 0.00002 -0.00024 -2.87176 D19 3.10402 0.00000 0.00005 0.00007 0.00012 3.10414 D20 -1.04419 0.00000 0.00019 0.00002 0.00021 -1.04398 D21 0.99221 0.00000 0.00012 0.00009 0.00021 0.99242 D22 2.01993 0.00000 0.00000 0.00008 0.00008 2.02001 D23 -2.12828 0.00000 0.00014 0.00003 0.00017 -2.12811 D24 -0.09188 0.00000 0.00007 0.00010 0.00017 -0.09171 D25 1.53684 0.00000 -0.00008 0.00003 -0.00005 1.53679 D26 -2.61137 0.00000 0.00006 -0.00002 0.00004 -2.61133 D27 -0.57497 0.00000 -0.00001 0.00005 0.00004 -0.57493 D28 1.07410 0.00000 -0.00015 0.00002 -0.00014 1.07396 D29 -3.07411 0.00000 -0.00002 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-1.59707 0.00000 0.00064 0.00013 0.00077 -1.59630 D49 1.27139 0.00000 0.00009 0.00006 0.00014 1.27153 D50 -2.99711 0.00000 0.00002 0.00006 0.00009 -2.99703 D51 -0.85746 0.00000 -0.00002 0.00004 0.00002 -0.85744 D52 -2.91697 0.00000 0.00008 0.00002 0.00010 -2.91687 D53 -0.90228 0.00000 0.00001 0.00002 0.00004 -0.90224 D54 1.23737 0.00000 -0.00003 0.00000 -0.00003 1.23734 D55 -0.81304 0.00000 0.00004 0.00005 0.00008 -0.81296 D56 1.20165 0.00000 -0.00003 0.00005 0.00002 1.20167 D57 -2.94189 0.00000 -0.00008 0.00003 -0.00005 -2.94193 D58 -2.92416 0.00000 -0.00020 0.00001 -0.00019 -2.92435 D59 1.28454 0.00000 -0.00020 0.00000 -0.00020 1.28434 D60 -0.86216 0.00000 -0.00020 0.00002 -0.00018 -0.86234 D61 1.24696 0.00000 -0.00021 0.00005 -0.00017 1.24679 D62 -0.82753 0.00000 -0.00022 0.00004 -0.00018 -0.82771 D63 -2.97423 0.00000 -0.00021 0.00006 -0.00015 -2.97439 D64 -0.88380 0.00000 -0.00021 0.00004 -0.00017 -0.88397 D65 -2.95829 0.00000 -0.00021 0.00003 -0.00018 -2.95847 D66 1.17820 0.00000 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1.07993 0.00000 0.00026 -0.00001 0.00025 1.08018 D193 -0.95470 0.00000 0.00026 -0.00002 0.00025 -0.95445 D194 -3.07464 0.00000 0.00025 -0.00004 0.00021 -3.07443 D195 -1.01755 0.00000 0.00012 0.00006 0.00019 -1.01736 D196 1.00492 0.00000 0.00012 0.00007 0.00019 1.00510 D197 3.13550 0.00000 0.00012 0.00007 0.00019 3.13569 D198 1.11112 0.00000 0.00011 0.00004 0.00015 1.11127 D199 3.13359 0.00000 0.00011 0.00004 0.00015 3.13373 D200 -1.01902 0.00000 0.00011 0.00004 0.00015 -1.01887 D201 -3.13246 0.00000 0.00010 0.00003 0.00014 -3.13232 D202 -1.10999 0.00000 0.00010 0.00004 0.00013 -1.10986 D203 1.02059 0.00000 0.00010 0.00003 0.00014 1.02072 D204 -1.01110 0.00000 -0.00016 0.00025 0.00009 -1.01101 D205 1.00882 0.00000 -0.00015 0.00024 0.00009 1.00892 D206 3.14030 0.00000 -0.00016 0.00024 0.00009 3.14038 D207 3.14053 0.00000 -0.00017 0.00025 0.00008 3.14061 D208 -1.12273 0.00000 -0.00016 0.00025 0.00009 -1.12264 D209 1.00874 0.00000 -0.00016 0.00024 0.00008 1.00883 D210 1.12218 0.00000 -0.00017 0.00025 0.00008 1.12226 D211 -3.14108 0.00000 -0.00016 0.00025 0.00009 -3.14100 D212 -1.00961 0.00000 -0.00016 0.00024 0.00008 -1.00953 D213 -1.00644 0.00000 0.00001 0.00006 0.00007 -1.00637 D214 1.01186 0.00000 0.00002 0.00006 0.00007 1.01193 D215 -3.13862 0.00000 0.00003 0.00004 0.00007 -3.13855 D216 -3.13928 0.00000 0.00002 0.00005 0.00007 -3.13921 D217 -1.12098 0.00000 0.00002 0.00005 0.00007 -1.12091 D218 1.01172 0.00000 0.00003 0.00003 0.00007 1.01179 D219 1.12613 0.00000 0.00001 0.00006 0.00006 1.12619 D220 -3.13875 0.00000 0.00002 0.00005 0.00007 -3.13869 D221 -1.00605 0.00000 0.00003 0.00004 0.00007 -1.00599 D222 3.14019 0.00000 0.00005 -0.00003 0.00002 3.14022 D223 -1.04667 0.00000 0.00005 -0.00003 0.00002 -1.04665 D224 1.04390 0.00000 0.00005 -0.00003 0.00002 1.04392 D225 1.01065 0.00000 0.00007 -0.00004 0.00003 1.01067 D226 3.10696 0.00000 0.00007 -0.00004 0.00003 3.10699 D227 -1.08565 0.00000 0.00007 -0.00004 0.00002 -1.08562 D228 -1.01273 0.00000 0.00006 -0.00004 0.00002 -1.01271 D229 1.08359 0.00000 0.00006 -0.00004 0.00002 1.08361 D230 -3.10902 0.00000 0.00006 -0.00004 0.00002 -3.10900 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004480 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-5.328018D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456068 -0.024409 -0.334789 2 6 0 2.590640 -1.117443 -0.326354 3 6 0 3.769778 -0.634180 0.531572 4 1 0 3.474976 -0.685039 1.581361 5 1 0 4.586458 -1.349123 0.388374 6 6 0 4.241784 0.784893 0.210436 7 1 0 4.662310 0.836601 -0.798563 8 6 0 3.006340 -1.384123 -1.785680 9 1 0 3.621123 -2.286562 -1.798279 10 1 0 3.596660 -0.583715 -2.224456 11 1 0 2.130719 -1.561022 -2.411286 12 6 0 2.005820 -2.413095 0.241837 13 1 0 2.756324 -3.199527 0.133239 14 1 0 1.114876 -2.717524 -0.308890 15 1 0 1.761926 -2.311934 1.296579 16 6 0 1.871916 1.484305 -0.505170 17 6 0 3.095181 1.784428 0.373471 18 1 0 2.776404 1.800739 1.417489 19 1 0 3.431652 2.795289 0.121663 20 6 0 2.157793 1.735475 -1.998399 21 1 0 2.221863 2.815335 -2.147980 22 1 0 3.094705 1.305071 -2.342781 23 1 0 1.344882 1.354254 -2.617337 24 6 0 0.684161 2.359022 -0.099513 25 1 0 0.938804 3.399144 -0.316282 26 1 0 -0.207902 2.101995 -0.672434 27 1 0 0.471072 2.264278 0.961137 28 8 0 0.440636 -0.348929 -0.982584 29 1 0 -0.686499 -0.638354 0.633065 30 6 0 -0.212515 -0.518001 1.628436 31 1 0 -0.171501 -1.530784 2.066835 32 8 0 1.068106 -0.014184 1.449095 33 1 0 5.055146 1.055672 0.889942 34 6 0 -1.101356 0.381123 2.501880 35 1 0 -1.225284 1.355019 2.018143 36 1 0 -0.595110 0.563243 3.457313 37 6 0 -2.478218 -0.241448 2.762882 38 1 0 -2.978369 -0.431234 1.804236 39 1 0 -2.350671 -1.221392 3.240645 40 6 0 -3.384660 0.630520 3.639378 41 1 0 -2.886270 0.820427 4.598998 42 1 0 -3.514058 1.611070 3.162962 43 6 0 -4.763388 0.013807 3.902342 44 1 0 -5.260419 -0.178220 2.943533 45 1 0 -4.634981 -0.964702 4.381090 46 6 0 -5.663339 0.893776 4.775173 47 1 0 -6.638170 0.426680 4.942417 48 1 0 -5.208518 1.074325 5.754567 49 1 0 -5.837049 1.867719 4.306228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575452 0.000000 3 C 2.544731 1.536211 0.000000 4 H 2.860778 2.146719 1.091582 0.000000 5 H 3.475223 2.132557 1.094813 1.760574 0.000000 6 C 2.951687 2.575520 1.529604 2.151309 2.168983 7 H 3.352076 2.886708 2.174643 3.064179 2.488366 8 C 2.521359 1.540635 2.552432 3.470635 2.687844 9 H 3.456386 2.143664 2.860187 3.742754 2.567511 10 H 2.909605 2.213534 2.761921 3.809110 2.896969 11 H 2.669865 2.180649 3.493703 4.302977 3.730100 12 C 2.518045 1.530873 2.521910 2.634183 2.795210 13 H 3.462816 2.138633 2.786891 2.989343 2.615048 14 H 2.714766 2.176797 3.477815 3.643366 3.796126 15 H 2.826249 2.178874 2.726089 2.379586 3.119266 16 C 1.574222 2.705112 3.027324 3.410200 4.024359 17 C 2.541695 3.027404 2.515898 2.775159 3.470342 18 H 2.853932 3.404597 2.774973 2.587266 3.775845 19 H 3.473036 4.027095 3.470391 3.774292 4.310553 20 C 2.521350 3.335001 3.822893 4.517581 4.594545 21 H 3.455177 4.349834 4.634134 5.266013 5.419143 22 H 2.912847 3.191964 3.532467 4.416337 4.090145 23 H 2.668913 3.593021 4.444054 5.130797 5.181733 24 C 2.516334 3.971388 4.344946 4.458732 5.405209 25 H 3.462458 4.809181 5.000097 5.168536 6.028927 26 H 2.721101 4.279765 4.975763 5.139138 6.001784 27 H 2.808510 4.193595 4.412148 4.255183 5.506462 28 O 1.247419 2.375662 3.668409 3.986729 4.479705 29 H 2.429869 3.448138 4.457434 4.268410 5.326269 30 C 2.623367 3.469613 4.132222 3.691572 5.025799 31 H 3.268937 3.677993 4.323726 3.774621 5.048604 32 O 1.825612 2.586022 2.919807 2.502111 3.909730 33 H 3.952202 3.503654 2.153184 2.450525 2.500856 34 C 3.840777 4.886251 5.351719 4.788201 6.309666 35 H 3.824756 5.115761 5.578301 5.142476 6.613991 36 H 4.351173 5.223969 5.389437 4.652204 6.318558 37 C 5.012113 6.000340 6.646084 6.085498 7.534911 38 H 4.940159 6.002013 6.870105 6.462178 7.750728 39 H 5.357962 6.095149 6.718912 6.081041 7.501701 40 C 6.297268 7.381506 7.902146 7.281534 8.833274 41 H 6.626606 7.616495 7.934911 7.199862 8.847484 42 H 6.293743 7.542377 8.063474 7.524637 9.059770 43 C 7.525714 8.558231 9.197656 8.587547 10.080930 44 H 7.475443 8.556485 9.357879 8.855478 10.240157 45 H 7.760447 8.625135 9.250297 8.584176 10.056067 46 C 8.811398 9.909529 10.455931 9.808256 11.372464 47 H 9.673111 10.738492 11.353693 10.714865 12.242755 48 H 9.094184 10.129577 10.526560 9.793573 11.428503 49 H 8.849223 10.069655 10.620670 10.032710 11.590821 6 7 8 9 10 6 C 0.000000 7 H 1.094347 0.000000 8 C 3.196159 2.940790 0.000000 9 H 3.722096 3.440588 1.092023 0.000000 10 H 2.866701 2.277295 1.087039 1.755538 0.000000 11 H 4.102846 3.841669 1.090591 1.767339 1.771727 12 C 3.902262 4.324338 2.484079 2.605243 3.458324 13 H 4.253018 4.559755 2.653385 2.304809 3.620409 14 H 4.723789 5.045381 2.745269 2.947080 3.792333 15 H 4.113362 4.766038 3.451047 3.610458 4.330205 16 C 2.572458 2.879565 3.339835 4.353308 3.194901 17 C 1.529820 2.174381 3.835302 4.643929 3.550888 18 H 2.153197 3.065468 4.522887 5.268847 4.429695 19 H 2.169305 2.489537 4.613711 5.435741 4.116936 20 C 3.182071 2.918935 3.239934 4.284642 2.738627 21 H 3.710108 3.419371 4.287436 5.301846 3.667350 22 H 2.846980 2.249769 2.747714 3.670617 1.957926 23 H 4.088094 3.818538 3.309200 4.371232 2.996762 24 C 3.902644 4.316492 4.716652 5.752651 4.653787 25 H 4.245163 4.545736 5.414192 6.458978 5.154463 26 H 4.723761 5.033497 4.870696 5.931980 4.908818 27 H 4.119514 4.764586 5.223353 6.184444 5.294182 28 O 4.142171 4.388836 2.880873 3.812516 3.399685 29 H 5.147060 5.730167 4.477003 5.213792 5.149161 30 C 4.852735 5.611523 4.771517 5.437551 5.418386 31 H 5.318427 6.097602 4.996204 5.467569 5.788882 32 O 3.499290 4.323668 4.012138 4.714556 4.495879 33 H 1.093895 1.747388 4.160427 4.522553 3.809756 34 C 5.827769 6.657345 6.194549 6.921685 6.733537 35 H 5.786335 6.547240 6.314951 7.163369 6.708910 36 H 5.829827 6.769614 6.652192 7.315686 7.153248 37 C 7.261321 8.051908 7.216336 7.885978 7.867327 38 H 7.493315 8.170798 7.043595 7.744266 7.712627 39 H 7.527802 8.350595 7.347652 7.885916 8.102142 40 C 8.363260 9.191927 8.621770 9.335871 9.197703 41 H 8.370776 9.279817 8.963650 9.639746 9.516277 42 H 8.339847 9.118469 8.716411 9.524508 9.187146 43 C 9.763086 10.565002 9.730183 10.396576 10.381959 44 H 9.934247 10.653342 9.599946 10.286480 10.262572 45 H 9.962549 10.794124 9.828262 10.396882 10.561169 46 C 10.906885 11.734088 11.108418 11.812115 11.701511 47 H 11.869851 12.681788 11.898020 12.571864 12.535418 48 H 10.960354 11.850455 11.418546 12.095603 11.997711 49 H 10.933018 11.720010 11.220131 11.999170 11.732614 11 12 13 14 15 11 H 0.000000 12 C 2.789389 0.000000 13 H 3.090419 1.092486 0.000000 14 H 2.605668 1.090760 1.766962 0.000000 15 H 3.801072 1.087290 1.769184 1.777838 0.000000 16 C 3.601983 3.970602 4.809161 4.273992 4.203550 17 C 4.458374 4.338576 5.001235 4.965360 4.405665 18 H 5.135939 4.442112 5.162593 5.114270 4.237672 19 H 5.204393 5.401362 6.032746 5.995326 5.500195 20 C 3.322364 4.717244 5.408915 4.875584 5.234034 21 H 4.385218 5.752772 6.455089 5.934661 6.193982 22 H 3.024641 4.657326 5.151367 4.923181 5.301318 23 H 3.026357 4.775420 5.504068 4.686279 5.378996 24 C 4.775309 4.963507 5.936792 5.099085 4.992843 25 H 5.514794 5.935667 6.859148 6.119206 5.991266 26 H 4.680860 5.111017 6.127143 5.010955 5.219196 27 H 5.362891 4.975005 5.980048 5.181294 4.766607 28 O 2.523241 2.865274 3.838409 2.553176 3.285389 29 H 4.249248 3.248285 4.320008 2.907780 3.039064 30 C 4.785185 3.230332 4.270855 3.217623 2.688260 31 H 5.035346 2.974865 3.885314 2.950795 2.222978 32 O 4.292365 2.844566 3.837704 3.225019 2.405058 33 H 5.128106 4.663773 4.895294 5.585690 4.727729 34 C 6.193339 4.750789 5.771761 4.734314 4.111410 35 H 6.275819 5.272000 6.336400 5.241855 4.784415 36 H 6.810515 5.095362 6.036558 5.279372 4.300120 37 C 7.053765 5.583755 6.562446 5.336391 4.941233 38 H 6.719363 5.586681 6.583494 5.142672 5.124953 39 H 7.220979 5.421441 6.296856 5.181469 4.677834 40 C 8.475424 7.061456 8.042013 6.858867 6.374488 41 H 8.943466 7.305688 8.242689 7.253526 6.505643 42 H 8.543882 7.429396 8.463969 7.226169 6.834424 43 C 9.480016 8.069159 9.004317 7.729724 7.401270 44 H 9.231205 8.067965 9.016331 7.594123 7.521869 45 H 9.605554 7.958109 8.813063 7.624248 7.228392 46 C 10.882030 9.502765 10.449566 9.210504 8.804076 47 H 11.615565 10.241013 11.159485 9.877853 9.557916 48 H 11.291175 9.726200 10.644429 9.546148 8.940218 49 H 10.971171 9.816071 10.813736 9.521189 9.179973 16 17 18 19 20 16 C 0.000000 17 C 1.535728 0.000000 18 H 2.148219 1.091723 0.000000 19 H 2.131754 1.094742 1.760013 0.000000 20 C 1.540956 2.550854 3.472064 2.690833 0.000000 21 H 2.143112 2.860624 3.748265 2.572017 1.092052 22 H 2.214532 2.758225 3.806131 2.899615 1.087037 23 H 2.180809 3.491923 4.304465 3.732735 1.090522 24 C 1.529853 2.523270 2.643946 2.790691 2.483177 25 H 2.138454 2.780832 2.989587 2.602062 2.661437 26 H 2.176043 3.479242 3.655764 3.789143 2.736610 27 H 2.172735 2.731585 2.395345 3.122775 3.447247 28 O 2.374287 3.665612 3.979602 4.477907 2.885351 29 H 3.513794 4.498708 4.307690 5.386150 4.544190 30 C 3.592541 4.221015 3.788758 5.150554 4.883691 31 H 4.458870 4.952709 4.495646 5.956620 5.711408 32 O 2.590508 2.915648 2.492634 3.904045 4.016707 33 H 3.501858 2.153901 2.454811 2.500450 4.147203 34 C 4.370321 4.910226 4.269454 5.660548 5.719164 35 H 3.997058 4.642818 4.070989 5.230494 5.265222 36 H 4.757714 4.961817 4.130301 5.685368 6.222331 37 C 5.708069 6.393453 5.795831 7.150131 6.933298 38 H 5.703325 6.621500 6.184552 7.370881 6.747950 39 H 6.259566 6.849303 6.224473 7.700457 7.517772 40 C 6.748172 7.347517 6.653188 7.970111 7.982747 41 H 7.009537 7.386619 6.568781 7.991418 8.354971 42 H 6.517666 7.175887 6.530892 7.674292 7.669747 43 C 8.100357 8.794608 8.137326 9.443985 9.256653 44 H 8.094921 8.959535 8.416389 9.610245 9.116731 45 H 8.497816 9.130943 8.447438 9.866652 9.702093 46 C 9.220131 9.842760 9.128301 10.391813 10.380744 47 H 10.159545 10.837753 10.146298 11.412769 11.280817 48 H 9.459648 9.920276 9.115750 10.456762 10.714856 49 H 9.095312 9.760033 9.085200 10.211748 10.182500 21 22 23 24 25 21 H 0.000000 22 H 1.755191 0.000000 23 H 1.767526 1.771914 0.000000 24 C 2.601723 3.457424 2.790259 0.000000 25 H 2.311317 3.624878 3.105048 1.092559 0.000000 26 H 2.930844 3.785810 2.598634 1.090907 1.767590 27 H 3.610476 4.326592 3.794359 1.085984 1.771579 28 O 3.813592 3.410269 2.528025 2.858692 3.839295 29 H 5.302899 5.189418 4.319966 3.376335 4.454689 30 C 5.594518 5.480133 4.894630 3.473772 4.522332 31 H 6.510115 6.176964 5.706516 4.533851 5.587147 32 O 4.719775 4.497317 4.299430 2.859669 3.845007 33 H 4.511416 3.788935 5.114315 4.667253 4.887853 34 C 6.212114 6.475442 5.756513 3.723896 4.605729 35 H 5.601064 6.138604 5.300323 3.022990 3.783023 36 H 6.665326 6.914198 6.425779 4.184778 4.963391 37 C 7.453271 7.714725 6.790369 4.995637 5.866106 38 H 7.294013 7.556106 6.436519 4.982361 5.874746 39 H 8.138827 8.198157 7.389656 5.760749 6.694904 40 C 8.348654 8.844400 7.876474 5.789847 6.481117 41 H 8.694504 9.175797 8.382310 6.098464 6.740991 42 H 7.909307 8.607124 7.555600 5.369191 5.927084 43 C 9.656535 10.120204 9.034045 7.154765 7.859535 44 H 9.532545 9.997667 8.769364 7.143931 7.864750 45 H 10.194789 10.493347 9.492854 7.708191 8.495618 46 C 10.667654 11.293262 10.196882 8.136355 8.705635 47 H 11.596533 12.189115 11.033558 9.097887 9.690201 48 H 10.985987 11.600164 10.635515 8.405020 8.947042 49 H 10.368261 11.149086 9.988970 7.885310 8.344163 26 27 28 29 30 26 H 0.000000 27 H 1.776484 0.000000 28 O 2.554177 3.256967 0.000000 29 H 3.072929 3.142113 1.991110 0.000000 30 C 3.486890 2.941710 2.696778 1.109013 0.000000 31 H 4.549945 4.004743 3.327228 1.765603 1.104357 32 O 3.256884 2.405398 2.533542 2.033257 1.387799 33 H 5.588871 4.741258 5.174260 5.991844 5.547077 34 C 3.719668 2.897015 3.879717 2.168850 1.536675 35 H 2.971909 2.195823 3.831852 2.486417 2.164666 36 H 4.424082 3.203305 4.649464 3.070597 2.158764 37 C 4.737874 4.268871 4.749713 2.811390 2.548895 38 H 4.497403 4.458167 4.411659 2.582094 2.772794 39 H 5.563142 5.030735 5.136949 3.147837 2.768698 40 C 5.554166 4.970796 6.079041 4.234151 3.927531 41 H 6.050130 5.156597 6.602254 4.763997 4.214808 42 H 5.087429 4.599562 6.055307 4.410825 4.217571 43 C 6.785392 6.412088 7.146743 5.266356 5.115067 44 H 6.618347 6.538018 6.924273 5.144971 5.227453 45 H 7.385239 6.942202 7.410132 5.453870 5.228274 46 C 7.803717 7.352288 8.482605 6.653827 6.450314 47 H 8.699516 8.352765 9.263730 7.424770 7.291361 48 H 8.207838 7.526666 8.906615 7.043558 6.672370 49 H 7.518594 7.151174 8.502611 6.804461 6.670654 31 32 33 34 35 31 H 0.000000 32 O 2.053851 0.000000 33 H 5.949174 4.165781 0.000000 34 C 2.170088 2.443602 6.399678 0.000000 35 H 3.072570 2.730965 6.387977 1.094456 0.000000 36 H 2.549082 2.670702 6.225695 1.096497 1.759329 37 C 2.732730 3.788681 7.870324 1.533449 2.161756 38 H 3.025967 4.083383 8.220960 2.160974 2.511925 39 H 2.494460 4.044137 8.096725 2.162086 3.065763 40 C 4.179536 5.004010 8.886534 2.563119 2.795748 41 H 4.394316 5.124018 8.768040 2.788694 3.115362 42 H 4.716505 5.155096 8.882924 2.787638 2.571898 43 C 5.180759 6.326573 10.322967 3.937853 4.226965 44 H 5.338081 6.504651 10.590118 4.219683 4.414690 45 H 5.059533 6.482691 10.496122 4.222461 4.752963 46 C 6.585884 7.563038 11.402068 5.122730 5.245025 47 H 7.342918 8.472565 12.391603 6.051000 6.221939 48 H 6.764429 7.688820 11.358157 5.284816 5.468620 49 H 6.975896 7.706227 11.444227 5.281328 5.173642 36 37 38 39 40 36 H 0.000000 37 C 2.162373 0.000000 38 H 3.066198 1.097803 0.000000 39 H 2.512739 1.097642 1.755456 0.000000 40 C 2.796294 1.533040 2.158736 2.158171 0.000000 41 H 2.572742 2.159955 3.063631 2.510183 1.097874 42 H 3.115259 2.159826 2.510798 3.063062 1.097814 43 C 4.227820 2.566227 2.790412 2.790119 1.533093 44 H 4.751720 2.788776 2.563155 3.105337 2.157946 45 H 4.416846 2.791651 3.109521 2.566043 2.158279 46 C 5.247185 3.934850 4.217960 4.219299 2.559631 47 H 6.224368 4.743624 4.896769 4.898451 3.510668 48 H 5.179007 4.258635 4.779685 4.444931 2.827975 49 H 5.468111 4.255848 4.440406 4.778379 2.826581 41 42 43 44 45 41 H 0.000000 42 H 1.755402 0.000000 43 C 2.158596 2.158415 0.000000 44 H 3.061771 2.509878 1.096918 0.000000 45 H 2.508417 3.061846 1.096890 1.753937 0.000000 46 C 2.783618 2.780853 1.531696 2.160191 2.160269 47 H 3.788103 3.785409 2.183353 2.501928 2.502758 48 H 2.606269 3.142564 2.180270 3.077901 2.524483 49 H 3.144778 2.601771 2.180106 2.524937 3.077853 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094839 1.767183 0.000000 49 H 1.094828 1.767236 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8258074 0.1658683 0.1565656 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9409593402 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603421153 A.U. after 8 cycles Convg = 0.4481D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020502 0.000023993 -0.000012110 2 6 -0.000000968 -0.000015482 0.000013007 3 6 -0.000005226 -0.000005552 -0.000002583 4 1 0.000001479 0.000002725 0.000001315 5 1 -0.000000372 -0.000001650 -0.000000778 6 6 0.000002506 -0.000001018 0.000002185 7 1 0.000000962 -0.000001316 0.000002213 8 6 -0.000001545 -0.000001466 -0.000000207 9 1 -0.000001575 -0.000000203 -0.000001633 10 1 -0.000000864 0.000000732 -0.000000192 11 1 -0.000001275 0.000001204 -0.000001841 12 6 0.000004122 0.000005259 -0.000003780 13 1 -0.000001257 -0.000001247 -0.000002652 14 1 -0.000002177 -0.000000803 -0.000001506 15 1 -0.000015766 0.000003325 0.000011738 16 6 -0.000011648 -0.000002088 0.000005110 17 6 0.000011248 0.000015202 0.000003121 18 1 -0.000008578 -0.000024708 -0.000011112 19 1 0.000002545 -0.000002496 0.000002296 20 6 0.000000321 0.000000285 0.000001959 21 1 0.000001810 0.000000853 0.000001403 22 1 0.000000503 -0.000000373 0.000000675 23 1 0.000000748 0.000001783 -0.000000240 24 6 0.000003628 0.000007764 0.000000840 25 1 0.000003013 -0.000000828 0.000000947 26 1 0.000000168 0.000002553 0.000001620 27 1 0.000004490 -0.000013792 -0.000004798 28 8 -0.000009452 -0.000000211 -0.000008757 29 1 -0.000008358 0.000023917 0.000018463 30 6 0.000003635 -0.000040411 -0.000017382 31 1 0.000012505 -0.000002728 -0.000015654 32 8 -0.000005870 0.000014360 0.000017918 33 1 0.000001301 -0.000003325 0.000000837 34 6 0.000000922 0.000004653 0.000005487 35 1 0.000001588 -0.000001500 -0.000001604 36 1 -0.000000884 -0.000002104 -0.000000154 37 6 0.000000348 0.000000445 0.000002035 38 1 -0.000000080 0.000002833 -0.000001478 39 1 -0.000003109 -0.000000860 -0.000002264 40 6 0.000001098 0.000001410 -0.000000094 41 1 0.000001053 0.000000986 -0.000000346 42 1 -0.000000439 0.000000296 -0.000000136 43 6 -0.000000740 0.000000943 0.000000659 44 1 -0.000000674 0.000001755 -0.000000920 45 1 -0.000000615 0.000001615 -0.000000927 46 6 0.000000028 0.000001594 -0.000001295 47 1 -0.000000104 0.000001703 -0.000000467 48 1 -0.000000042 0.000000233 0.000000376 49 1 0.000001093 0.000001741 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040411 RMS 0.000007400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013535 RMS 0.000002394 Search for a local minimum. Step number 28 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.63D-07 DEPred=-5.33D-08 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.08D-02 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00047 0.00083 0.00143 0.00222 0.00245 Eigenvalues --- 0.00249 0.00286 0.00328 0.00345 0.00350 Eigenvalues --- 0.00426 0.00678 0.00937 0.01154 0.01232 Eigenvalues --- 0.01548 0.01753 0.01874 0.02153 0.02481 Eigenvalues --- 0.02596 0.02638 0.02806 0.03024 0.03101 Eigenvalues --- 0.03391 0.03427 0.03440 0.03445 0.03474 Eigenvalues --- 0.03773 0.03898 0.04174 0.04219 0.04274 Eigenvalues --- 0.04486 0.04536 0.04775 0.04792 0.04796 Eigenvalues --- 0.04819 0.04837 0.05015 0.05146 0.05211 Eigenvalues --- 0.05237 0.05444 0.05449 0.05491 0.05719 Eigenvalues --- 0.05774 0.05779 0.05826 0.06019 0.06103 Eigenvalues --- 0.06342 0.07052 0.07308 0.07465 0.07683 Eigenvalues --- 0.08031 0.08324 0.08440 0.08476 0.08524 Eigenvalues --- 0.08669 0.08966 0.09367 0.09533 0.09775 Eigenvalues --- 0.10379 0.11105 0.11251 0.11388 0.12020 Eigenvalues --- 0.12280 0.12308 0.12344 0.12739 0.14636 Eigenvalues --- 0.15990 0.15999 0.16000 0.16002 0.16006 Eigenvalues --- 0.16016 0.16059 0.16103 0.16167 0.16511 Eigenvalues --- 0.19835 0.20955 0.21861 0.21908 0.22032 Eigenvalues --- 0.22182 0.23147 0.23695 0.24086 0.25157 Eigenvalues --- 0.26237 0.26752 0.27289 0.27739 0.27905 Eigenvalues --- 0.28076 0.28331 0.28778 0.29161 0.29281 Eigenvalues --- 0.29369 0.29960 0.30246 0.31643 0.32433 Eigenvalues --- 0.33367 0.33924 0.33980 0.34029 0.34033 Eigenvalues --- 0.34062 0.34117 0.34144 0.34260 0.34260 Eigenvalues --- 0.34301 0.34351 0.34375 0.34383 0.34538 Eigenvalues --- 0.34621 0.34628 0.34735 0.34786 0.34922 Eigenvalues --- 0.34941 0.34974 0.35366 0.35445 0.36395 Eigenvalues --- 0.749831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.00962738D-08. DIIS coeffs: 1.82828 -1.06842 -0.07724 0.55176 -0.23437 Iteration 1 RMS(Cart)= 0.00033100 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97717 0.00001 0.00012 -0.00002 0.00010 2.97727 R2 2.97485 0.00000 -0.00002 -0.00002 -0.00003 2.97481 R3 2.35728 0.00001 0.00006 0.00000 0.00007 2.35735 R4 4.59179 0.00000 0.00019 0.00001 0.00020 4.59199 R5 4.95744 0.00000 -0.00013 0.00009 -0.00004 4.95741 R6 3.44991 0.00000 -0.00031 0.00017 -0.00014 3.44977 R7 2.90302 0.00000 0.00001 0.00000 0.00001 2.90303 R8 2.91138 0.00000 -0.00005 0.00002 -0.00002 2.91135 R9 2.89293 0.00000 -0.00001 -0.00001 -0.00002 2.89291 R10 2.06279 0.00000 0.00000 0.00001 0.00000 2.06279 R11 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R12 2.89053 0.00000 -0.00001 0.00001 0.00000 2.89053 R13 4.72831 0.00000 0.00034 0.00012 0.00045 4.72876 R14 2.06802 0.00000 0.00000 -0.00001 0.00000 2.06801 R15 2.89094 0.00000 -0.00002 0.00001 -0.00001 2.89093 R16 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 R17 2.06362 0.00000 0.00001 0.00000 0.00000 2.06362 R18 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R19 2.06092 0.00000 0.00000 0.00000 0.00000 2.06092 R20 2.06450 0.00000 0.00001 0.00000 0.00001 2.06451 R21 2.06124 0.00000 0.00001 0.00000 0.00001 2.06125 R22 2.05468 0.00000 0.00002 0.00000 0.00002 2.05470 R23 5.08007 -0.00001 -0.00002 -0.00035 -0.00036 5.07971 R24 4.54490 0.00000 0.00017 -0.00021 -0.00004 4.54486 R25 2.90210 0.00001 0.00000 0.00001 0.00001 2.90211 R26 2.91198 0.00000 -0.00004 0.00002 -0.00002 2.91196 R27 2.89100 0.00000 0.00002 -0.00003 0.00000 2.89100 R28 2.06306 0.00000 -0.00002 0.00000 -0.00001 2.06304 R29 2.06876 0.00000 -0.00001 0.00000 -0.00001 2.06875 R30 4.71040 -0.00001 -0.00012 -0.00013 -0.00025 4.71015 R31 2.06368 0.00000 0.00001 0.00000 0.00001 2.06368 R32 2.05420 0.00000 0.00001 -0.00001 0.00001 2.05421 R33 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R34 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R35 2.06152 0.00000 0.00001 0.00000 0.00001 2.06152 R36 2.05221 0.00000 -0.00001 -0.00001 -0.00001 2.05220 R37 4.54554 -0.00001 -0.00071 -0.00025 -0.00096 4.54458 R38 3.76265 0.00000 0.00030 -0.00007 0.00022 3.76287 R39 5.09617 0.00000 -0.00001 -0.00001 -0.00002 5.09615 R40 4.78770 0.00000 -0.00013 0.00006 -0.00007 4.78763 R41 2.09573 -0.00001 -0.00012 0.00002 -0.00010 2.09563 R42 2.08693 0.00000 -0.00003 0.00000 -0.00003 2.08690 R43 2.62256 0.00000 0.00009 -0.00002 0.00008 2.62264 R44 2.90389 0.00000 -0.00001 0.00000 -0.00001 2.90389 R45 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R46 2.07208 0.00000 0.00000 0.00000 0.00000 2.07207 R47 2.89780 0.00000 0.00000 0.00000 0.00000 2.89779 R48 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 R49 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 R50 2.89702 0.00000 0.00001 -0.00001 0.00000 2.89702 R51 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R52 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 R53 2.89713 0.00000 0.00000 0.00000 0.00000 2.89713 R54 2.07287 0.00000 0.00000 0.00000 0.00000 2.07288 R55 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R56 2.89449 0.00000 0.00000 -0.00001 0.00000 2.89448 R57 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R58 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R59 2.06893 0.00000 0.00000 0.00000 0.00000 2.06892 A1 2.06606 0.00000 -0.00002 0.00002 0.00000 2.06605 A2 1.99162 0.00000 -0.00002 0.00002 0.00000 1.99162 A3 2.04606 0.00000 0.00002 -0.00001 0.00001 2.04607 A4 1.90023 -0.00001 -0.00008 -0.00006 -0.00014 1.90009 A5 1.72308 0.00000 -0.00004 -0.00002 -0.00006 1.72302 A6 1.99123 0.00000 -0.00007 0.00002 -0.00006 1.99117 A7 2.11553 0.00000 0.00004 -0.00002 0.00002 2.11555 A8 2.01456 0.00000 0.00019 0.00003 0.00021 2.01477 A9 1.72797 0.00000 0.00014 0.00000 0.00014 1.72811 A10 0.95797 0.00000 0.00000 -0.00002 -0.00002 0.95795 A11 1.91506 0.00000 0.00000 0.00001 0.00000 1.91506 A12 1.88529 0.00000 -0.00003 -0.00001 -0.00004 1.88525 A13 1.89027 0.00000 0.00003 -0.00001 0.00002 1.89029 A14 1.95664 0.00000 -0.00002 0.00001 0.00000 1.95664 A15 1.93070 0.00000 0.00003 0.00000 0.00003 1.93073 A16 1.88404 0.00000 0.00000 -0.00001 -0.00001 1.88403 A17 1.89140 0.00000 0.00004 0.00003 0.00007 1.89147 A18 1.86930 0.00000 -0.00002 0.00001 -0.00001 1.86929 A19 1.99485 0.00000 0.00000 0.00003 0.00003 1.99487 A20 1.87216 0.00000 -0.00002 -0.00001 -0.00003 1.87213 A21 1.90548 0.00000 0.00000 -0.00005 -0.00005 1.90543 A22 1.92644 0.00000 -0.00001 0.00000 -0.00001 1.92643 A23 1.76854 0.00000 -0.00015 -0.00001 -0.00016 1.76838 A24 1.93477 0.00000 0.00000 0.00002 0.00001 1.93478 A25 1.93104 0.00000 0.00000 -0.00002 -0.00002 1.93101 A26 1.90570 0.00000 0.00000 -0.00001 -0.00001 1.90569 A27 1.93414 0.00000 0.00001 0.00001 0.00002 1.93415 A28 1.84971 0.00000 -0.00001 0.00000 -0.00001 1.84970 A29 1.90642 0.00000 0.00000 0.00000 0.00001 1.90643 A30 1.88166 0.00000 0.00003 -0.00001 0.00002 1.88168 A31 1.98386 0.00000 0.00001 -0.00002 -0.00001 1.98385 A32 1.93350 0.00000 -0.00001 0.00001 0.00000 1.93350 A33 1.87350 0.00000 -0.00001 0.00001 0.00000 1.87351 A34 1.88740 0.00000 0.00000 0.00000 0.00000 1.88740 A35 1.90064 0.00000 -0.00003 0.00001 -0.00002 1.90063 A36 1.88591 0.00000 -0.00003 0.00000 -0.00003 1.88588 A37 1.93998 0.00000 -0.00002 0.00001 -0.00001 1.93997 A38 1.94657 0.00000 0.00015 -0.00002 0.00013 1.94670 A39 1.88601 0.00000 -0.00003 0.00000 -0.00003 1.88598 A40 1.89389 0.00000 -0.00004 0.00001 -0.00003 1.89386 A41 1.90978 0.00000 -0.00003 0.00000 -0.00003 1.90975 A42 1.92473 0.00000 -0.00020 0.00006 -0.00014 1.92459 A43 1.78761 0.00000 -0.00024 0.00008 -0.00016 1.78745 A44 1.91324 0.00000 -0.00003 -0.00001 -0.00004 1.91320 A45 1.88609 0.00000 0.00006 0.00000 0.00006 1.88616 A46 1.89039 0.00000 -0.00003 -0.00001 -0.00004 1.89035 A47 1.95496 0.00000 0.00001 0.00002 0.00003 1.95499 A48 1.93368 0.00000 0.00000 0.00000 -0.00001 1.93368 A49 1.88366 0.00000 0.00000 0.00000 0.00000 1.88366 A50 1.99144 0.00000 -0.00001 0.00001 -0.00001 1.99143 A51 1.90766 0.00000 -0.00001 -0.00004 -0.00005 1.90761 A52 1.92669 0.00000 0.00003 0.00001 0.00004 1.92673 A53 1.89385 0.00000 -0.00007 -0.00001 -0.00008 1.89377 A54 1.86886 0.00000 0.00002 0.00002 0.00004 1.86891 A55 1.87121 0.00000 0.00005 0.00001 0.00006 1.87127 A56 1.77355 0.00001 0.00012 0.00009 0.00021 1.77376 A57 1.88052 0.00000 0.00000 -0.00001 -0.00001 1.88050 A58 1.98489 0.00000 0.00002 0.00000 0.00001 1.98490 A59 1.93340 0.00000 0.00003 -0.00001 0.00002 1.93342 A60 1.87293 0.00000 -0.00002 0.00001 -0.00001 1.87293 A61 1.88774 0.00000 -0.00002 0.00000 -0.00002 1.88773 A62 1.90103 0.00000 0.00000 0.00001 0.00000 1.90103 A63 1.88679 0.00000 -0.00002 0.00000 -0.00001 1.88678 A64 1.94003 0.00000 0.00000 0.00003 0.00002 1.94005 A65 1.94060 0.00000 -0.00004 -0.00005 -0.00009 1.94052 A66 1.88672 0.00000 0.00002 0.00000 0.00002 1.88674 A67 1.89923 0.00000 0.00005 0.00002 0.00007 1.89930 A68 1.90913 0.00000 -0.00001 0.00000 -0.00001 1.90913 A69 1.80499 0.00000 0.00048 0.00016 0.00064 1.80563 A70 0.90282 0.00000 0.00002 -0.00001 0.00001 0.90283 A71 1.12189 0.00000 0.00012 0.00001 0.00013 1.12202 A72 2.03310 -0.00001 -0.00025 -0.00003 -0.00027 2.03282 A73 2.32290 0.00000 0.00001 0.00004 0.00006 2.32296 A74 1.31236 0.00001 0.00014 0.00003 0.00017 1.31253 A75 1.70186 0.00001 0.00038 0.00010 0.00048 1.70234 A76 0.93942 -0.00001 -0.00032 -0.00002 -0.00034 0.93908 A77 2.65827 0.00000 -0.00028 -0.00009 -0.00037 2.65790 A78 2.01845 0.00000 -0.00023 -0.00004 -0.00028 2.01817 A79 2.28330 0.00000 0.00010 0.00006 0.00016 2.28346 A80 1.84694 0.00000 0.00004 0.00005 0.00008 1.84702 A81 1.89420 0.00000 0.00005 -0.00002 0.00003 1.89424 A82 1.90333 -0.00001 -0.00010 0.00000 -0.00010 1.90323 A83 1.92832 0.00000 -0.00008 0.00005 -0.00003 1.92829 A84 1.90968 0.00001 0.00020 -0.00002 0.00018 1.90986 A85 1.97663 0.00000 -0.00010 -0.00005 -0.00015 1.97648 A86 1.41591 0.00000 0.00004 -0.00004 0.00001 1.41592 A87 1.44182 0.00000 0.00015 -0.00001 0.00014 1.44196 A88 1.41623 0.00000 -0.00004 -0.00003 -0.00008 1.41615 A89 1.43016 0.00000 -0.00009 -0.00005 -0.00014 1.43002 A90 1.01184 0.00000 0.00004 0.00001 0.00005 1.01189 A91 1.08901 0.00000 -0.00007 -0.00005 -0.00012 1.08889 A92 2.09838 0.00000 0.00020 -0.00001 0.00019 2.09857 A93 1.82714 0.00000 0.00007 -0.00003 0.00004 1.82719 A94 2.47104 0.00000 -0.00005 -0.00004 -0.00009 2.47096 A95 2.09107 0.00000 -0.00002 -0.00004 -0.00006 2.09101 A96 2.87134 0.00000 0.00004 -0.00006 -0.00002 2.87133 A97 1.45489 0.00000 0.00016 -0.00001 0.00015 1.45504 A98 1.02142 0.00000 0.00028 0.00005 0.00032 1.02174 A99 1.82737 0.00000 -0.00002 -0.00002 -0.00005 1.82732 A100 2.68686 0.00001 0.00009 0.00011 0.00021 2.68707 A101 1.43940 0.00000 -0.00021 -0.00006 -0.00027 1.43913 A102 1.71232 0.00001 -0.00015 0.00006 -0.00010 1.71223 A103 1.91232 0.00000 -0.00006 -0.00001 -0.00006 1.91226 A104 1.90224 0.00000 0.00005 -0.00001 0.00004 1.90227 A105 1.95902 0.00001 0.00001 0.00001 0.00002 1.95904 A106 1.86461 0.00000 0.00000 0.00001 0.00001 1.86463 A107 1.91222 0.00000 0.00000 0.00001 0.00000 1.91223 A108 1.91099 0.00000 0.00000 -0.00001 -0.00001 1.91098 A109 1.90776 0.00000 0.00001 0.00000 0.00000 1.90777 A110 1.90944 0.00000 0.00000 0.00001 0.00001 1.90945 A111 1.97935 0.00000 0.00001 -0.00002 -0.00001 1.97934 A112 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A113 1.90521 0.00000 -0.00002 0.00000 -0.00002 1.90520 A114 1.90461 0.00000 0.00001 0.00001 0.00002 1.90462 A115 1.90680 0.00000 0.00002 -0.00001 0.00001 1.90680 A116 1.90668 0.00000 -0.00001 0.00000 -0.00001 1.90667 A117 1.98341 0.00000 -0.00001 0.00000 -0.00001 1.98340 A118 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A119 1.90488 0.00000 0.00000 0.00000 0.00000 1.90489 A120 1.90470 0.00000 0.00000 0.00000 0.00000 1.90470 A121 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A122 1.90545 0.00000 -0.00001 0.00000 -0.00001 1.90544 A123 1.97690 0.00000 0.00001 0.00000 0.00000 1.97690 A124 1.85291 0.00000 0.00000 0.00000 0.00000 1.85291 A125 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A126 1.90982 0.00000 0.00000 0.00000 0.00000 1.90983 A127 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A128 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A129 1.93929 0.00000 -0.00001 0.00000 0.00000 1.93929 A130 1.87955 0.00000 -0.00001 0.00000 0.00000 1.87955 A131 1.87965 0.00000 0.00001 0.00000 0.00001 1.87966 A132 1.87798 0.00000 0.00000 0.00000 0.00000 1.87798 D1 0.75317 0.00000 0.00000 -0.00005 -0.00005 0.75312 D2 -1.38457 0.00000 0.00005 -0.00007 -0.00002 -1.38458 D3 2.86227 0.00000 0.00005 -0.00004 0.00000 2.86228 D4 -3.11116 0.00000 -0.00018 0.00003 -0.00015 -3.11132 D5 1.03429 0.00000 -0.00013 0.00001 -0.00012 1.03416 D6 -1.00206 0.00000 -0.00013 0.00003 -0.00010 -1.00216 D7 -2.04126 0.00000 -0.00011 -0.00001 -0.00013 -2.04139 D8 2.10419 0.00000 -0.00007 -0.00003 -0.00010 2.10409 D9 0.06785 0.00000 -0.00007 -0.00001 -0.00008 0.06777 D10 -1.59356 0.00000 -0.00018 -0.00004 -0.00022 -1.59378 D11 2.55189 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D192 1.08018 0.00000 0.00025 -0.00013 0.00012 1.08030 D193 -0.95445 0.00000 0.00025 -0.00013 0.00012 -0.95433 D194 -3.07443 0.00000 0.00021 -0.00012 0.00009 -3.07434 D195 -1.01736 0.00000 0.00030 -0.00003 0.00027 -1.01709 D196 1.00510 0.00000 0.00030 -0.00002 0.00028 1.00538 D197 3.13569 0.00000 0.00031 -0.00002 0.00030 3.13598 D198 1.11127 0.00000 0.00023 -0.00002 0.00021 1.11148 D199 3.13373 0.00000 0.00023 -0.00002 0.00021 3.13395 D200 -1.01887 0.00000 0.00024 -0.00001 0.00023 -1.01863 D201 -3.13232 0.00000 0.00024 -0.00002 0.00022 -3.13210 D202 -1.10986 0.00000 0.00023 -0.00001 0.00022 -1.10963 D203 1.02072 0.00000 0.00025 0.00000 0.00024 1.02097 D204 -1.01101 0.00000 0.00049 -0.00001 0.00047 -1.01054 D205 1.00892 0.00000 0.00049 -0.00002 0.00048 1.00939 D206 3.14038 0.00000 0.00048 -0.00001 0.00047 3.14085 D207 3.14061 0.00000 0.00048 0.00001 0.00049 3.14110 D208 -1.12264 0.00000 0.00049 0.00000 0.00049 -1.12215 D209 1.00883 0.00000 0.00048 0.00000 0.00048 1.00931 D210 1.12226 0.00000 0.00050 0.00000 0.00049 1.12275 D211 -3.14100 0.00000 0.00050 -0.00001 0.00049 -3.14050 D212 -1.00953 0.00000 0.00049 -0.00001 0.00048 -1.00904 D213 -1.00637 0.00000 0.00021 -0.00003 0.00019 -1.00618 D214 1.01193 0.00000 0.00021 -0.00002 0.00019 1.01212 D215 -3.13855 0.00000 0.00021 -0.00002 0.00018 -3.13837 D216 -3.13921 0.00000 0.00020 -0.00002 0.00018 -3.13904 D217 -1.12091 0.00000 0.00019 -0.00002 0.00018 -1.12074 D218 1.01179 0.00000 0.00019 -0.00002 0.00017 1.01196 D219 1.12619 0.00000 0.00019 -0.00002 0.00017 1.12636 D220 -3.13869 0.00000 0.00019 -0.00002 0.00017 -3.13852 D221 -1.00599 0.00000 0.00019 -0.00002 0.00017 -1.00582 D222 3.14022 0.00000 -0.00002 0.00000 -0.00003 3.14019 D223 -1.04665 0.00000 -0.00003 0.00000 -0.00003 -1.04668 D224 1.04392 0.00000 -0.00003 0.00000 -0.00003 1.04389 D225 1.01067 0.00000 -0.00003 0.00000 -0.00003 1.01064 D226 3.10699 0.00000 -0.00003 0.00000 -0.00004 3.10695 D227 -1.08562 0.00000 -0.00004 0.00000 -0.00004 -1.08566 D228 -1.01271 0.00000 -0.00004 0.00000 -0.00004 -1.01275 D229 1.08361 0.00000 -0.00004 0.00000 -0.00004 1.08357 D230 -3.10900 0.00000 -0.00004 0.00000 -0.00004 -3.10904 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002013 0.001800 NO RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.690592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456058 -0.024209 -0.334862 2 6 0 2.590548 -1.117404 -0.326254 3 6 0 3.769708 -0.634178 0.531674 4 1 0 3.474964 -0.684967 1.581484 5 1 0 4.586344 -1.349177 0.388494 6 6 0 4.241827 0.784857 0.210528 7 1 0 4.662428 0.836523 -0.798441 8 6 0 3.006265 -1.384214 -1.785537 9 1 0 3.621087 -2.286629 -1.798059 10 1 0 3.596545 -0.583819 -2.224390 11 1 0 2.130655 -1.561199 -2.411135 12 6 0 2.005575 -2.412954 0.241979 13 1 0 2.756021 -3.199454 0.133429 14 1 0 1.114650 -2.717339 -0.308812 15 1 0 1.761588 -2.311838 1.296715 16 6 0 1.872087 1.484426 -0.505324 17 6 0 3.095265 1.784443 0.373482 18 1 0 2.776305 1.800572 1.417439 19 1 0 3.431805 2.795321 0.121855 20 6 0 2.158146 1.735534 -1.998516 21 1 0 2.222146 2.815396 -2.148138 22 1 0 3.095144 1.305197 -2.342757 23 1 0 1.345352 1.354234 -2.617558 24 6 0 0.684365 2.359257 -0.099824 25 1 0 0.939529 3.399444 -0.315663 26 1 0 -0.207427 2.102958 -0.673499 27 1 0 0.470589 2.263734 0.960611 28 8 0 0.440661 -0.348631 -0.982829 29 1 0 -0.686806 -0.637912 0.632758 30 6 0 -0.212755 -0.517996 1.628093 31 1 0 -0.171656 -1.530919 2.066117 32 8 0 1.067880 -0.014052 1.448900 33 1 0 5.055165 1.055595 0.890080 34 6 0 -1.101473 0.381001 2.501790 35 1 0 -1.225416 1.354951 2.018164 36 1 0 -0.595133 0.562993 3.457195 37 6 0 -2.478325 -0.241557 2.762862 38 1 0 -2.978490 -0.431430 1.804240 39 1 0 -2.350776 -1.221459 3.240712 40 6 0 -3.384763 0.630506 3.639269 41 1 0 -2.886166 0.820930 4.598680 42 1 0 -3.514557 1.610829 3.162496 43 6 0 -4.763250 0.013514 3.902841 44 1 0 -5.260414 -0.179196 2.944237 45 1 0 -4.634439 -0.964689 4.382103 46 6 0 -5.663302 0.893682 4.775365 47 1 0 -6.637966 0.426387 4.943031 48 1 0 -5.208363 1.074881 5.754585 49 1 0 -5.837378 1.867325 4.305936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575505 0.000000 3 C 2.544784 1.536218 0.000000 4 H 2.860938 2.146778 1.091584 0.000000 5 H 3.475266 2.132554 1.094814 1.760558 0.000000 6 C 2.951703 2.575549 1.529605 2.151274 2.168977 7 H 3.352101 2.886776 2.174653 3.064155 2.488350 8 C 2.521352 1.540622 2.552424 3.470656 2.687804 9 H 3.456421 2.143667 2.860129 3.742724 2.567402 10 H 2.909496 2.213519 2.761957 3.809159 2.897005 11 H 2.669894 2.180639 3.493707 4.303017 3.730052 12 C 2.518098 1.530860 2.521931 2.634259 2.795256 13 H 3.462857 2.138603 2.786898 2.989379 2.615084 14 H 2.714808 2.176780 3.477831 3.643465 3.796151 15 H 2.826417 2.178962 2.726239 2.379803 3.119427 16 C 1.574204 2.705138 3.027345 3.410315 4.024352 17 C 2.541648 3.027389 2.515875 2.775144 3.470319 18 H 2.853671 3.404343 2.774786 2.587071 3.775696 19 H 3.473027 4.027149 3.470388 3.774226 4.310559 20 C 2.521383 3.335069 3.822895 4.517658 4.594497 21 H 3.455173 4.349930 4.634210 5.266135 5.419188 22 H 2.913000 3.192162 3.532502 4.416411 4.090124 23 H 2.668907 3.592990 4.443979 5.130842 5.181584 24 C 2.516280 3.971394 4.344973 4.458872 5.405217 25 H 3.462451 4.809146 4.999800 5.168173 6.028639 26 H 2.721524 4.280183 4.976139 5.139793 6.002108 27 H 2.807861 4.193130 4.412037 4.255184 5.506349 28 O 1.247454 2.375735 3.668489 3.986956 4.479766 29 H 2.429976 3.448284 4.457662 4.268797 5.326507 30 C 2.623348 3.469477 4.132269 3.691792 5.025815 31 H 3.268688 3.677527 4.323542 3.774698 5.048368 32 O 1.825538 2.585938 2.919886 2.502351 3.909809 33 H 3.952219 3.503674 2.153181 2.450435 2.500862 34 C 3.840801 4.886110 5.351668 4.788218 6.309580 35 H 3.824803 5.115703 5.578311 5.142522 6.613977 36 H 4.351078 5.223675 5.389224 4.652031 6.318309 37 C 5.012235 6.000268 6.646072 6.085550 7.534852 38 H 4.940323 6.001979 6.870132 6.462273 7.750697 39 H 5.358182 6.095142 6.718938 6.081128 7.501673 40 C 6.297293 7.381388 7.902090 7.281539 8.833188 41 H 6.626387 7.616200 7.934642 7.199665 8.847228 42 H 6.293797 7.542343 8.063611 7.524872 9.059875 43 C 7.525911 8.558187 9.197590 8.587477 10.080797 44 H 7.475794 8.556515 9.357915 8.855492 10.240084 45 H 7.760696 8.625102 9.250121 8.583946 10.055823 46 C 8.811483 9.909441 10.455858 9.808207 11.372348 47 H 9.673283 10.738441 11.353614 10.714778 12.242612 48 H 9.094166 10.129448 10.526417 9.793468 11.428353 49 H 8.849243 10.069544 10.620672 10.032774 11.590781 6 7 8 9 10 6 C 0.000000 7 H 1.094346 0.000000 8 C 3.196210 2.940902 0.000000 9 H 3.722064 3.440596 1.092023 0.000000 10 H 2.866790 2.277456 1.087039 1.755540 0.000000 11 H 4.102943 3.841839 1.090592 1.767342 1.771717 12 C 3.902283 4.324401 2.484051 2.605301 3.458309 13 H 4.253034 4.559811 2.653328 2.304829 3.620406 14 H 4.723804 5.045433 2.745205 2.947134 3.792249 15 H 4.113503 4.766207 3.451085 3.610540 4.330277 16 C 2.572453 2.879532 3.339821 4.353277 3.194774 17 C 1.529815 2.174387 3.835319 4.643889 3.550899 18 H 2.153153 3.065449 4.522698 5.268614 4.429564 19 H 2.169324 2.489632 4.613864 5.435817 4.117109 20 C 3.182042 2.918875 3.239984 4.284644 2.738505 21 H 3.710190 3.419444 4.287545 5.301910 3.667349 22 H 2.846911 2.249655 2.747968 3.670767 1.958008 23 H 4.088010 3.818403 3.309077 4.371090 2.996414 24 C 3.902639 4.316454 4.716612 5.752617 4.653630 25 H 4.244775 4.545505 5.414362 6.459077 5.154547 26 H 4.723850 5.033384 4.870812 5.932168 4.908587 27 H 4.119702 4.764737 5.222883 6.183988 5.293807 28 O 4.142193 4.388839 2.880816 3.812551 3.399470 29 H 5.147230 5.730322 4.477041 5.213932 5.149109 30 C 4.852857 5.611613 4.771300 5.437364 5.418185 31 H 5.318352 6.097446 4.995593 5.466979 5.788332 32 O 3.499394 4.323748 4.012015 4.714469 4.495758 33 H 1.093896 1.747381 4.160479 4.522514 3.809879 34 C 5.827850 6.657446 6.194407 6.921526 6.733426 35 H 5.786476 6.547423 6.314927 7.163328 6.708905 36 H 5.829773 6.769580 6.651912 7.315365 7.153024 37 C 7.261431 8.052049 7.216255 7.885883 7.867266 38 H 7.493481 8.171002 7.043550 7.744207 7.712598 39 H 7.527931 8.350754 7.347623 7.885871 8.102133 40 C 8.363311 9.192007 8.621650 9.335745 9.197594 41 H 8.370512 9.279571 8.963350 9.639478 9.515942 42 H 8.340135 9.118754 8.716333 9.524427 9.187100 43 C 9.763175 10.565170 9.730194 10.396540 10.382002 44 H 9.934543 10.653737 9.600043 10.286482 10.262755 45 H 9.962482 10.794171 9.828334 10.396905 10.561245 46 C 10.906933 11.734194 11.108360 11.812035 11.701468 47 H 11.869919 12.681941 11.898029 12.571830 12.535456 48 H 10.960236 11.850379 11.418437 12.095510 11.997572 49 H 10.933183 11.720202 11.220008 11.999027 11.732526 11 12 13 14 15 11 H 0.000000 12 C 2.789291 0.000000 13 H 3.090270 1.092490 0.000000 14 H 2.605511 1.090764 1.766950 0.000000 15 H 3.801029 1.087301 1.769179 1.777829 0.000000 16 C 3.602056 3.970624 4.809166 4.274009 4.203710 17 C 4.458462 4.338532 5.001194 4.965319 4.405743 18 H 5.135791 4.441794 5.162301 5.113957 4.237468 19 H 5.204642 5.401360 6.032756 5.995340 5.500272 20 C 3.322569 4.717314 5.408951 4.875660 5.234217 21 H 4.385444 5.752843 6.455152 5.934713 6.194163 22 H 3.025086 4.657539 5.151542 4.923422 5.301610 23 H 3.026394 4.775411 5.503998 4.686282 5.379114 24 C 4.775342 4.963510 5.936787 5.099083 4.992981 25 H 5.515230 5.935603 6.859065 6.119292 5.991183 26 H 4.681031 5.111647 6.127701 5.011600 5.220075 27 H 5.362332 4.974337 5.979453 5.180476 4.766078 28 O 2.523185 2.865404 3.838504 2.553299 3.285627 29 H 4.249216 3.248446 4.320172 2.907888 3.039326 30 C 4.784894 3.230042 4.270582 3.217252 2.688068 31 H 5.034615 2.974190 3.884661 2.949994 2.222442 32 O 4.292206 2.844409 3.837587 3.224825 2.405039 33 H 5.128196 4.663783 4.895307 5.585699 4.727855 34 C 6.193192 4.750440 5.771400 4.733961 4.111047 35 H 6.275814 5.271741 6.336141 5.241590 4.784143 36 H 6.810243 5.094857 6.036031 5.278896 4.299589 37 C 7.053681 5.583474 6.562123 5.336117 4.940902 38 H 6.719311 5.586412 6.583174 5.142389 5.124632 39 H 7.220944 5.421241 6.296590 5.181308 4.677562 40 C 8.475305 7.061159 8.041687 6.858580 6.374156 41 H 8.943184 7.305340 8.242344 7.253230 6.505292 42 H 8.543744 7.429140 8.463701 7.225827 6.834191 43 C 9.480082 8.068870 9.003948 7.729508 7.400856 44 H 9.231351 8.067618 9.015865 7.593809 7.521369 45 H 9.605749 7.957882 8.812735 7.624204 7.227972 46 C 10.882004 9.502480 10.449227 9.210264 8.803713 47 H 11.615635 10.240730 11.159121 9.877647 9.557510 48 H 11.291107 9.725982 10.644188 9.546004 8.939948 49 H 10.971025 9.815725 10.813351 9.520805 9.179602 16 17 18 19 20 16 C 0.000000 17 C 1.535733 0.000000 18 H 2.148157 1.091715 0.000000 19 H 2.131788 1.094737 1.760041 0.000000 20 C 1.540944 2.550874 3.472046 2.690972 0.000000 21 H 2.143096 2.860729 3.748374 2.572265 1.092055 22 H 2.214532 2.758193 3.806065 2.899676 1.087040 23 H 2.180810 3.491933 4.304422 3.732881 1.090521 24 C 1.529850 2.523265 2.643942 2.790649 2.483162 25 H 2.138440 2.780350 2.988943 2.601505 2.661883 26 H 2.176061 3.479280 3.655970 3.788927 2.736166 27 H 2.172667 2.731916 2.395734 3.123283 3.447213 28 O 2.374256 3.665584 3.979396 4.477913 2.885329 29 H 3.513898 4.498787 4.307559 5.386192 4.544293 30 C 3.592733 4.221169 3.788748 5.150694 4.883837 31 H 4.458867 4.952717 4.495563 5.956630 5.711299 32 O 2.590593 2.915715 2.492501 3.904070 4.016766 33 H 3.501862 2.153904 2.454853 2.500423 4.147171 34 C 4.370622 4.910392 4.269445 5.660710 5.719496 35 H 3.997409 4.643030 4.071022 5.230713 5.265649 36 H 4.757916 4.961881 4.130230 5.685421 6.222554 37 C 5.708427 6.393647 5.795825 7.150328 6.933721 38 H 5.703743 6.621756 6.184587 7.371175 6.748460 39 H 6.259966 6.849512 6.224465 7.700652 7.518225 40 C 6.748429 7.347632 6.653145 7.970208 7.983079 41 H 7.009426 7.386350 6.568377 7.991054 8.354914 42 H 6.518038 7.176245 6.531170 7.674664 7.670148 43 C 8.100815 8.794818 8.137303 9.444218 9.257273 44 H 8.095658 8.960024 8.416617 9.610841 9.117677 45 H 8.498234 9.130996 8.447190 9.866695 9.702717 46 C 9.220453 9.842893 9.128258 10.391938 10.381197 47 H 10.159971 10.837937 10.146264 11.412970 11.281424 48 H 9.459754 9.920180 9.115502 10.456580 10.715059 49 H 9.095641 9.760285 9.085340 10.212025 10.182922 21 22 23 24 25 21 H 0.000000 22 H 1.755193 0.000000 23 H 1.767517 1.771917 0.000000 24 C 2.601620 3.457405 2.790334 0.000000 25 H 2.311750 3.625142 3.105849 1.092558 0.000000 26 H 2.930009 3.785474 2.598283 1.090910 1.767606 27 H 3.610624 4.326583 3.794166 1.085977 1.771614 28 O 3.813490 3.410401 2.527955 2.858627 3.839537 29 H 5.302897 5.189654 4.320054 3.376360 4.454740 30 C 5.594655 5.480318 4.894742 3.474062 4.522420 31 H 6.510045 6.176869 5.706333 4.534042 5.587135 32 O 4.719829 4.497430 4.299451 2.859759 3.844750 33 H 4.511504 3.788829 5.114237 4.667263 4.887321 34 C 6.212452 6.475752 5.756897 3.724394 4.605944 35 H 5.601487 6.139002 5.300828 3.023536 3.783343 36 H 6.665594 6.914366 6.426054 4.185219 4.963375 37 C 7.453678 7.715138 6.790875 4.996180 5.866509 38 H 7.294504 7.556619 6.437120 4.982961 5.875410 39 H 8.139258 8.198608 7.390189 5.761319 6.695271 40 C 8.348967 8.844718 7.876906 5.790267 6.481357 41 H 8.694384 9.175736 8.382378 6.098449 6.740582 42 H 7.909715 8.607519 7.556031 5.369714 5.927530 43 C 9.657156 10.120786 9.034831 7.155442 7.860152 44 H 9.533550 9.998554 8.770469 7.144960 7.865933 45 H 10.195383 10.493930 9.493712 7.708823 8.496103 46 C 10.668092 11.293688 10.197484 8.136846 8.706020 47 H 11.597139 12.189686 11.034346 9.098511 9.690787 48 H 10.986122 11.600354 10.635883 8.405234 8.946959 49 H 10.368695 11.149487 9.989477 7.885800 8.344641 26 27 28 29 30 26 H 0.000000 27 H 1.776476 0.000000 28 O 2.554602 3.256118 0.000000 29 H 3.073837 3.141114 1.991227 0.000000 30 C 3.488087 2.941176 2.696767 1.108962 0.000000 31 H 4.551025 4.004249 3.326981 1.765604 1.104340 32 O 3.257716 2.404889 2.533506 2.033276 1.387839 33 H 5.588973 4.741616 5.174292 5.992029 5.547237 34 C 3.721144 2.896773 3.879833 2.168735 1.536672 35 H 2.973359 2.195618 3.831966 2.486152 2.164618 36 H 4.425431 3.203313 4.649488 3.070508 2.158788 37 C 4.739442 4.268570 4.749963 2.811402 2.548907 38 H 4.499011 4.457775 4.411938 2.582019 2.772690 39 H 5.564777 5.030461 5.137339 3.148134 2.768851 40 C 5.555497 4.970551 6.079174 4.234024 3.927533 41 H 6.051042 5.156068 6.602188 4.763816 4.214764 42 H 5.088631 4.599562 6.055325 4.410509 4.217605 43 C 6.787061 6.411964 7.147140 5.266422 5.115075 44 H 6.620342 6.538124 6.924797 5.145021 5.227416 45 H 7.387016 6.941947 7.410712 5.454189 5.228326 46 C 7.805066 7.352144 8.482836 6.653758 6.450320 47 H 8.701042 8.352668 9.264093 7.424789 7.291365 48 H 8.208932 7.526357 8.906773 7.043525 6.672427 49 H 7.519751 7.151138 8.502662 6.804178 6.670606 31 32 33 34 35 31 H 0.000000 32 O 2.053848 0.000000 33 H 5.949183 4.165917 0.000000 34 C 2.170209 2.443509 6.399757 0.000000 35 H 3.072614 2.730831 6.388106 1.094457 0.000000 36 H 2.549294 2.670551 6.225641 1.096494 1.759336 37 C 2.732879 3.788645 7.870413 1.533447 2.161757 38 H 3.025850 4.083330 8.221104 2.160975 2.512009 39 H 2.494795 4.044210 8.096815 2.162092 3.065771 40 C 4.179786 5.003918 8.886570 2.563108 2.795636 41 H 4.394728 5.123748 8.767755 2.788479 3.114857 42 H 4.716738 5.155132 8.883260 2.787828 2.571991 43 C 5.180884 6.326506 10.322982 3.937843 4.227024 44 H 5.337949 6.504661 10.590347 4.219759 4.415023 45 H 5.059727 6.482579 10.495913 4.222358 4.752933 46 C 6.586113 7.562947 11.402071 5.122721 5.244975 47 H 7.343081 8.472485 12.391595 6.050989 6.221959 48 H 6.764865 7.688688 11.357984 5.284760 5.468377 49 H 6.976048 7.706155 11.444408 5.281372 5.173646 36 37 38 39 40 36 H 0.000000 37 C 2.162362 0.000000 38 H 3.066190 1.097804 0.000000 39 H 2.512652 1.097642 1.755455 0.000000 40 C 2.796380 1.533040 2.158725 2.158182 0.000000 41 H 2.572616 2.159962 3.063629 2.510393 1.097875 42 H 3.115741 2.159819 2.510588 3.063064 1.097813 43 C 4.227733 2.566222 2.790604 2.789911 1.533094 44 H 4.751717 2.788692 2.563278 3.104867 2.157951 45 H 4.416476 2.791717 3.109969 2.565895 2.158272 46 C 5.247215 3.934846 4.218024 4.219219 2.559633 47 H 6.224323 4.743616 4.896899 4.898294 3.510668 48 H 5.178988 4.258699 4.779804 4.445057 2.827994 49 H 5.468342 4.255784 4.440270 4.778251 2.826568 41 42 43 44 45 41 H 0.000000 42 H 1.755403 0.000000 43 C 2.158601 2.158417 0.000000 44 H 3.061778 2.509949 1.096919 0.000000 45 H 2.508345 3.061841 1.096888 1.753938 0.000000 46 C 2.783702 2.780783 1.531694 2.160189 2.160268 47 H 3.788171 3.785352 2.183350 2.501911 2.502769 48 H 2.606378 3.142474 2.180270 3.077901 2.524468 49 H 3.144883 2.601680 2.180103 2.524948 3.077851 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094839 1.767181 0.000000 49 H 1.094827 1.767239 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8257894 0.1658652 0.1565618 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9345352231 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 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. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603421216 A.U. after 8 cycles Convg = 0.3032D-08 -V/T = 2.0047 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001807 -0.000005264 -0.000029975 2 6 -0.000008542 0.000000342 0.000013476 3 6 -0.000001809 -0.000006939 -0.000001191 4 1 -0.000005637 -0.000001010 -0.000000642 5 1 -0.000000551 -0.000001955 -0.000001044 6 6 0.000003864 -0.000001155 -0.000001201 7 1 0.000000254 -0.000001330 0.000000487 8 6 0.000001564 -0.000000955 -0.000005531 9 1 -0.000001702 0.000000037 -0.000001034 10 1 0.000000114 0.000001153 0.000000273 11 1 -0.000001252 0.000001185 -0.000000311 12 6 0.000001587 -0.000007936 -0.000001504 13 1 -0.000002506 -0.000001145 -0.000002496 14 1 -0.000001416 0.000000454 -0.000001233 15 1 -0.000007817 0.000010582 0.000002551 16 6 -0.000011635 -0.000000865 0.000013771 17 6 0.000004182 0.000007545 0.000002743 18 1 -0.000006509 -0.000015454 -0.000003636 19 1 0.000001914 -0.000001804 0.000001676 20 6 0.000004365 0.000000878 -0.000002169 21 1 0.000001854 0.000000716 0.000002550 22 1 0.000000374 -0.000000411 0.000001486 23 1 0.000000304 0.000001239 0.000001237 24 6 0.000003685 0.000001445 -0.000000821 25 1 0.000001656 0.000000402 0.000001112 26 1 0.000001303 0.000002122 0.000002276 27 1 0.000004388 -0.000004079 -0.000000664 28 8 0.000013635 0.000003013 0.000005337 29 1 -0.000010300 0.000012275 -0.000004177 30 6 0.000024636 -0.000007332 -0.000006444 31 1 0.000000702 -0.000002293 -0.000006636 32 8 -0.000008664 0.000013547 0.000012602 33 1 0.000000067 -0.000003621 0.000001299 34 6 -0.000000898 -0.000005451 0.000011530 35 1 0.000000916 -0.000000324 0.000000129 36 1 0.000000031 -0.000001897 -0.000000216 37 6 -0.000002105 0.000001020 0.000000426 38 1 -0.000000367 0.000001635 -0.000000881 39 1 -0.000001351 0.000000204 -0.000001413 40 6 0.000000102 0.000000182 0.000000040 41 1 0.000000193 -0.000000097 0.000000109 42 1 0.000000617 0.000000842 0.000000337 43 6 -0.000000280 0.000001958 -0.000000234 44 1 -0.000000395 0.000002160 -0.000000862 45 1 -0.000001103 0.000000920 -0.000001245 46 6 0.000000277 0.000001260 -0.000000073 47 1 -0.000000327 0.000001949 -0.000000512 48 1 0.000000108 0.000000403 0.000000067 49 1 0.000000670 0.000001849 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029975 RMS 0.000005415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010784 RMS 0.000001705 Search for a local minimum. Step number 29 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -6.23D-08 DEPred=-2.69D-08 R= 2.31D+00 Trust test= 2.31D+00 RLast= 5.42D-03 DXMaxT set to 2.28D+00 Eigenvalues --- 0.00047 0.00080 0.00140 0.00220 0.00243 Eigenvalues --- 0.00246 0.00285 0.00319 0.00345 0.00348 Eigenvalues --- 0.00405 0.00636 0.00906 0.01109 0.01281 Eigenvalues --- 0.01554 0.01658 0.01869 0.02052 0.02339 Eigenvalues --- 0.02592 0.02636 0.02764 0.02984 0.03100 Eigenvalues --- 0.03391 0.03426 0.03439 0.03445 0.03448 Eigenvalues --- 0.03771 0.03875 0.04112 0.04189 0.04304 Eigenvalues --- 0.04415 0.04487 0.04661 0.04791 0.04793 Eigenvalues --- 0.04820 0.04843 0.04974 0.05143 0.05179 Eigenvalues --- 0.05210 0.05448 0.05450 0.05481 0.05491 Eigenvalues --- 0.05774 0.05779 0.05819 0.06017 0.06068 Eigenvalues --- 0.06275 0.06844 0.07232 0.07369 0.07618 Eigenvalues --- 0.08031 0.08322 0.08439 0.08476 0.08524 Eigenvalues --- 0.08656 0.09002 0.09354 0.09428 0.09742 Eigenvalues --- 0.10386 0.11108 0.11250 0.11381 0.12014 Eigenvalues --- 0.12282 0.12308 0.12343 0.12873 0.14649 Eigenvalues --- 0.15989 0.15997 0.16000 0.16002 0.16006 Eigenvalues --- 0.16016 0.16062 0.16095 0.16173 0.16529 Eigenvalues --- 0.19921 0.21260 0.21847 0.21907 0.22024 Eigenvalues --- 0.22165 0.23013 0.23538 0.24095 0.25129 Eigenvalues --- 0.26212 0.26742 0.27289 0.27738 0.27907 Eigenvalues --- 0.28074 0.28398 0.28806 0.29156 0.29260 Eigenvalues --- 0.29284 0.29960 0.30294 0.31653 0.32453 Eigenvalues --- 0.33367 0.33924 0.33979 0.34029 0.34032 Eigenvalues --- 0.34062 0.34117 0.34144 0.34260 0.34260 Eigenvalues --- 0.34301 0.34351 0.34376 0.34383 0.34537 Eigenvalues --- 0.34620 0.34627 0.34735 0.34786 0.34927 Eigenvalues --- 0.34941 0.34975 0.35368 0.35445 0.36398 Eigenvalues --- 0.762661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.75483 -0.87343 -0.06177 0.30819 -0.12781 Iteration 1 RMS(Cart)= 0.00021608 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97727 0.00000 0.00003 -0.00001 0.00002 2.97729 R2 2.97481 0.00000 -0.00003 -0.00002 -0.00005 2.97476 R3 2.35735 -0.00001 0.00002 -0.00001 0.00001 2.35735 R4 4.59199 0.00000 0.00007 0.00005 0.00012 4.59211 R5 4.95741 0.00000 0.00002 -0.00001 0.00001 4.95742 R6 3.44977 0.00001 0.00007 -0.00002 0.00005 3.44982 R7 2.90303 0.00000 0.00000 -0.00001 -0.00002 2.90302 R8 2.91135 0.00000 0.00000 0.00001 0.00001 2.91136 R9 2.89291 0.00000 -0.00002 0.00001 -0.00001 2.89290 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R12 2.89053 0.00000 0.00000 0.00000 0.00001 2.89054 R13 4.72876 0.00000 0.00011 -0.00007 0.00004 4.72880 R14 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R15 2.89093 0.00000 0.00000 0.00000 0.00000 2.89093 R16 2.06716 0.00000 0.00000 0.00000 0.00000 2.06716 R17 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R18 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R19 2.06092 0.00000 0.00000 0.00000 0.00000 2.06092 R20 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R21 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R22 2.05470 0.00000 0.00001 0.00000 0.00001 2.05471 R23 5.07971 -0.00001 -0.00029 -0.00028 -0.00057 5.07915 R24 4.54486 0.00000 -0.00007 -0.00009 -0.00016 4.54470 R25 2.90211 0.00000 0.00000 -0.00001 -0.00001 2.90210 R26 2.91196 0.00000 0.00000 0.00000 0.00000 2.91196 R27 2.89100 0.00000 -0.00002 0.00000 -0.00002 2.89098 R28 2.06304 0.00000 0.00000 0.00000 -0.00001 2.06304 R29 2.06875 0.00000 0.00000 0.00000 -0.00001 2.06875 R30 4.71015 -0.00001 -0.00026 -0.00026 -0.00052 4.70962 R31 2.06368 0.00000 0.00000 0.00000 0.00000 2.06369 R32 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R33 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R34 2.06464 0.00000 0.00000 0.00000 0.00000 2.06463 R35 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R36 2.05220 0.00000 -0.00001 0.00000 -0.00001 2.05219 R37 4.54458 0.00000 -0.00043 -0.00006 -0.00050 4.54408 R38 3.76287 0.00000 0.00007 0.00008 0.00015 3.76302 R39 5.09615 0.00000 0.00000 0.00004 0.00004 5.09619 R40 4.78763 0.00000 0.00005 0.00000 0.00005 4.78769 R41 2.09563 0.00001 -0.00004 0.00003 -0.00001 2.09562 R42 2.08690 0.00000 -0.00002 0.00000 -0.00002 2.08688 R43 2.62264 -0.00001 0.00000 -0.00001 -0.00001 2.62263 R44 2.90389 0.00000 0.00002 0.00001 0.00003 2.90392 R45 2.06822 0.00000 0.00000 0.00000 0.00000 2.06822 R46 2.07207 0.00000 0.00000 0.00000 0.00000 2.07207 R47 2.89779 0.00000 0.00000 0.00000 0.00000 2.89780 R48 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 R49 2.07424 0.00000 0.00000 0.00000 0.00000 2.07424 R50 2.89702 0.00000 0.00000 0.00000 0.00000 2.89703 R51 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R52 2.07457 0.00000 0.00000 0.00000 0.00000 2.07456 R53 2.89713 0.00000 0.00000 0.00000 0.00000 2.89713 R54 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 R55 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R56 2.89448 0.00000 0.00000 0.00000 0.00000 2.89448 R57 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R58 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R59 2.06892 0.00000 0.00000 0.00000 0.00000 2.06892 A1 2.06605 0.00000 0.00004 0.00000 0.00004 2.06610 A2 1.99162 0.00000 0.00001 0.00001 0.00002 1.99164 A3 2.04607 0.00000 0.00000 0.00000 0.00000 2.04607 A4 1.90009 0.00000 -0.00010 -0.00004 -0.00015 1.89995 A5 1.72302 0.00000 -0.00005 -0.00001 -0.00007 1.72295 A6 1.99117 0.00000 -0.00001 -0.00001 -0.00002 1.99115 A7 2.11555 0.00000 -0.00006 -0.00001 -0.00006 2.11549 A8 2.01477 0.00000 0.00006 0.00002 0.00008 2.01485 A9 1.72811 0.00000 0.00002 -0.00001 0.00001 1.72812 A10 0.95795 0.00000 -0.00002 0.00000 -0.00002 0.95793 A11 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A12 1.88525 0.00000 -0.00003 0.00001 -0.00002 1.88523 A13 1.89029 0.00000 0.00001 0.00001 0.00002 1.89031 A14 1.95664 0.00000 0.00000 -0.00002 -0.00002 1.95662 A15 1.93073 0.00000 0.00001 0.00000 0.00001 1.93074 A16 1.88403 0.00000 0.00000 0.00001 0.00001 1.88404 A17 1.89147 0.00000 0.00002 0.00000 0.00002 1.89149 A18 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A19 1.99487 0.00000 0.00002 -0.00001 0.00001 1.99489 A20 1.87213 0.00000 0.00000 0.00000 0.00000 1.87214 A21 1.90543 0.00000 -0.00004 0.00000 -0.00004 1.90540 A22 1.92643 0.00000 -0.00001 0.00000 0.00000 1.92642 A23 1.76838 0.00000 -0.00003 -0.00001 -0.00004 1.76835 A24 1.93478 0.00000 0.00002 0.00001 0.00002 1.93481 A25 1.93101 0.00000 -0.00002 -0.00002 -0.00003 1.93098 A26 1.90569 0.00000 -0.00001 -0.00001 -0.00002 1.90568 A27 1.93415 0.00000 0.00001 0.00000 0.00001 1.93417 A28 1.84970 0.00000 0.00000 0.00001 0.00001 1.84971 A29 1.90643 0.00000 0.00000 0.00000 0.00000 1.90643 A30 1.88168 0.00000 0.00001 0.00000 0.00001 1.88168 A31 1.98385 0.00000 -0.00001 0.00000 -0.00001 1.98384 A32 1.93350 0.00000 0.00000 -0.00001 -0.00001 1.93349 A33 1.87351 0.00000 0.00001 0.00000 0.00001 1.87351 A34 1.88740 0.00000 0.00000 0.00000 0.00001 1.88741 A35 1.90063 0.00000 -0.00001 0.00001 0.00000 1.90063 A36 1.88588 0.00000 -0.00001 0.00001 -0.00001 1.88587 A37 1.93997 0.00000 0.00000 0.00000 0.00000 1.93996 A38 1.94670 0.00000 0.00006 -0.00002 0.00004 1.94673 A39 1.88598 0.00000 -0.00002 0.00000 -0.00001 1.88597 A40 1.89386 0.00000 -0.00001 0.00001 0.00000 1.89386 A41 1.90975 0.00000 -0.00002 0.00000 -0.00002 1.90973 A42 1.92459 0.00000 -0.00007 0.00008 0.00001 1.92460 A43 1.78745 0.00000 -0.00006 0.00004 -0.00002 1.78743 A44 1.91320 0.00000 -0.00002 -0.00001 -0.00003 1.91316 A45 1.88616 0.00000 0.00001 0.00000 0.00001 1.88617 A46 1.89035 0.00000 0.00001 0.00000 0.00000 1.89035 A47 1.95499 0.00000 0.00001 0.00000 0.00001 1.95500 A48 1.93368 0.00000 -0.00001 0.00001 0.00000 1.93367 A49 1.88366 0.00000 0.00001 0.00001 0.00001 1.88367 A50 1.99143 0.00000 0.00000 -0.00002 -0.00002 1.99142 A51 1.90761 0.00000 -0.00003 0.00000 -0.00003 1.90758 A52 1.92673 0.00000 0.00001 0.00001 0.00003 1.92676 A53 1.89377 0.00000 -0.00005 -0.00002 -0.00006 1.89371 A54 1.86891 0.00000 0.00003 0.00000 0.00003 1.86894 A55 1.87127 0.00000 0.00004 0.00002 0.00005 1.87132 A56 1.77376 0.00000 0.00014 0.00006 0.00020 1.77396 A57 1.88050 0.00000 0.00001 -0.00002 -0.00001 1.88050 A58 1.98490 0.00000 0.00000 0.00000 0.00000 1.98490 A59 1.93342 0.00000 0.00000 -0.00001 -0.00001 1.93341 A60 1.87293 0.00000 0.00000 0.00001 0.00001 1.87294 A61 1.88773 0.00000 -0.00001 0.00001 0.00000 1.88773 A62 1.90103 0.00000 0.00000 0.00001 0.00000 1.90103 A63 1.88678 0.00000 -0.00001 0.00001 0.00000 1.88678 A64 1.94005 0.00000 0.00002 0.00000 0.00003 1.94008 A65 1.94052 0.00000 -0.00005 -0.00003 -0.00007 1.94044 A66 1.88674 0.00000 0.00000 0.00000 0.00001 1.88674 A67 1.89930 0.00000 0.00004 0.00001 0.00004 1.89934 A68 1.90913 0.00000 -0.00001 0.00000 0.00000 1.90912 A69 1.80563 0.00000 0.00027 0.00005 0.00031 1.80594 A70 0.90283 0.00000 -0.00002 0.00000 -0.00001 0.90281 A71 1.12202 0.00000 0.00007 0.00002 0.00009 1.12211 A72 2.03282 0.00000 -0.00011 -0.00005 -0.00017 2.03265 A73 2.32296 0.00000 0.00003 0.00008 0.00011 2.32307 A74 1.31253 0.00000 0.00009 0.00002 0.00011 1.31264 A75 1.70234 0.00000 0.00029 0.00008 0.00036 1.70270 A76 0.93908 0.00000 -0.00014 -0.00006 -0.00021 0.93887 A77 2.65790 -0.00001 -0.00017 -0.00010 -0.00027 2.65762 A78 2.01817 0.00000 -0.00013 -0.00006 -0.00020 2.01797 A79 2.28346 0.00000 0.00006 0.00010 0.00016 2.28362 A80 1.84702 0.00000 0.00008 -0.00001 0.00008 1.84710 A81 1.89424 0.00000 0.00001 0.00001 0.00002 1.89426 A82 1.90323 0.00000 -0.00011 0.00001 -0.00010 1.90313 A83 1.92829 0.00000 0.00003 0.00003 0.00005 1.92835 A84 1.90986 0.00000 0.00008 -0.00003 0.00005 1.90992 A85 1.97648 0.00000 -0.00009 -0.00001 -0.00010 1.97638 A86 1.41592 0.00000 -0.00001 0.00002 0.00001 1.41593 A87 1.44196 0.00000 0.00006 0.00000 0.00006 1.44203 A88 1.41615 0.00000 -0.00003 0.00002 -0.00001 1.41615 A89 1.43002 0.00000 -0.00005 -0.00001 -0.00007 1.42995 A90 1.01189 0.00000 0.00002 0.00002 0.00004 1.01192 A91 1.08889 0.00000 -0.00005 0.00001 -0.00004 1.08885 A92 2.09857 0.00000 0.00007 0.00005 0.00012 2.09869 A93 1.82719 0.00000 0.00000 0.00002 0.00002 1.82721 A94 2.47096 0.00000 -0.00006 -0.00007 -0.00013 2.47083 A95 2.09101 0.00000 -0.00003 0.00003 0.00000 2.09101 A96 2.87133 0.00000 0.00000 -0.00002 -0.00001 2.87131 A97 1.45504 0.00000 0.00006 0.00000 0.00006 1.45510 A98 1.02174 0.00000 0.00013 0.00005 0.00017 1.02191 A99 1.82732 0.00000 -0.00002 0.00002 -0.00001 1.82732 A100 2.68707 0.00000 0.00012 0.00004 0.00017 2.68724 A101 1.43913 0.00000 -0.00010 -0.00004 -0.00014 1.43899 A102 1.71223 0.00000 0.00000 0.00002 0.00002 1.71224 A103 1.91226 0.00000 -0.00004 0.00000 -0.00004 1.91222 A104 1.90227 0.00000 0.00002 -0.00001 0.00001 1.90228 A105 1.95904 0.00000 0.00002 0.00001 0.00003 1.95907 A106 1.86463 0.00000 0.00001 0.00000 0.00001 1.86464 A107 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A108 1.91098 0.00000 -0.00001 0.00000 -0.00001 1.91097 A109 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A110 1.90945 0.00000 0.00001 -0.00001 0.00000 1.90946 A111 1.97934 0.00000 -0.00002 0.00000 -0.00001 1.97933 A112 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A113 1.90520 0.00000 -0.00001 0.00001 0.00000 1.90519 A114 1.90462 0.00000 0.00001 -0.00001 0.00001 1.90463 A115 1.90680 0.00000 0.00000 0.00000 0.00001 1.90681 A116 1.90667 0.00000 -0.00001 0.00000 -0.00001 1.90666 A117 1.98340 0.00000 0.00000 0.00001 0.00000 1.98340 A118 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A119 1.90489 0.00000 0.00000 0.00000 0.00000 1.90489 A120 1.90470 0.00000 0.00000 0.00000 0.00000 1.90470 A121 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A122 1.90544 0.00000 -0.00001 0.00000 -0.00001 1.90543 A123 1.97690 0.00000 0.00000 0.00000 0.00000 1.97690 A124 1.85291 0.00000 0.00000 0.00000 0.00000 1.85291 A125 1.90969 0.00000 0.00000 0.00000 0.00000 1.90969 A126 1.90983 0.00000 0.00000 0.00000 0.00000 1.90982 A127 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A128 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A129 1.93929 0.00000 0.00000 0.00000 0.00000 1.93929 A130 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A131 1.87966 0.00000 0.00000 0.00000 0.00000 1.87966 A132 1.87798 0.00000 0.00000 0.00000 0.00000 1.87798 D1 0.75312 0.00000 -0.00008 0.00000 -0.00009 0.75303 D2 -1.38458 0.00000 -0.00007 0.00002 -0.00005 -1.38464 D3 2.86228 0.00000 -0.00006 0.00000 -0.00006 2.86221 D4 -3.11132 0.00000 -0.00004 0.00000 -0.00004 -3.11136 D5 1.03416 0.00000 -0.00002 0.00002 -0.00001 1.03416 D6 -1.00216 0.00000 -0.00002 0.00000 -0.00002 -1.00218 D7 -2.04139 0.00000 -0.00003 0.00002 -0.00001 -2.04140 D8 2.10409 0.00000 -0.00002 0.00004 0.00002 2.10412 D9 0.06777 0.00000 -0.00001 0.00002 0.00001 0.06778 D10 -1.59378 0.00000 -0.00010 0.00001 -0.00009 -1.59386 D11 2.55170 0.00000 -0.00008 0.00003 -0.00005 2.55165 D12 0.51538 0.00000 -0.00007 0.00001 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0.00002 -0.95431 D194 -3.07434 0.00000 0.00001 0.00000 0.00001 -3.07433 D195 -1.01709 0.00000 0.00016 -0.00004 0.00012 -1.01696 D196 1.00538 0.00000 0.00017 -0.00004 0.00013 1.00551 D197 3.13598 0.00000 0.00019 -0.00006 0.00013 3.13612 D198 1.11148 0.00000 0.00013 -0.00003 0.00009 1.11157 D199 3.13395 0.00000 0.00013 -0.00004 0.00010 3.13404 D200 -1.01863 0.00000 0.00015 -0.00005 0.00010 -1.01853 D201 -3.13210 0.00000 0.00014 -0.00004 0.00010 -3.13200 D202 -1.10963 0.00000 0.00014 -0.00004 0.00010 -1.10953 D203 1.02097 0.00000 0.00016 -0.00005 0.00011 1.02108 D204 -1.01054 0.00000 0.00035 -0.00007 0.00028 -1.01026 D205 1.00939 0.00000 0.00035 -0.00007 0.00028 1.00968 D206 3.14085 0.00000 0.00035 -0.00007 0.00028 3.14113 D207 3.14110 0.00000 0.00037 -0.00008 0.00029 3.14139 D208 -1.12215 0.00000 0.00037 -0.00008 0.00029 -1.12186 D209 1.00931 0.00000 0.00036 -0.00008 0.00028 1.00959 D210 1.12275 0.00000 0.00037 -0.00008 0.00029 1.12304 D211 -3.14050 0.00000 0.00037 -0.00008 0.00028 -3.14022 D212 -1.00904 0.00000 0.00036 -0.00008 0.00028 -1.00877 D213 -1.00618 0.00000 0.00013 -0.00004 0.00009 -1.00609 D214 1.01212 0.00000 0.00013 -0.00004 0.00009 1.01221 D215 -3.13837 0.00000 0.00012 -0.00004 0.00009 -3.13828 D216 -3.13904 0.00000 0.00012 -0.00004 0.00008 -3.13896 D217 -1.12074 0.00000 0.00012 -0.00004 0.00008 -1.12066 D218 1.01196 0.00000 0.00012 -0.00004 0.00008 1.01204 D219 1.12636 0.00000 0.00012 -0.00003 0.00008 1.12644 D220 -3.13852 0.00000 0.00012 -0.00004 0.00008 -3.13844 D221 -1.00582 0.00000 0.00011 -0.00004 0.00008 -1.00574 D222 3.14019 0.00000 -0.00003 0.00001 -0.00001 3.14017 D223 -1.04668 0.00000 -0.00003 0.00002 -0.00002 -1.04670 D224 1.04389 0.00000 -0.00003 0.00002 -0.00002 1.04387 D225 1.01064 0.00000 -0.00004 0.00002 -0.00002 1.01062 D226 3.10695 0.00000 -0.00004 0.00002 -0.00002 3.10693 D227 -1.08566 0.00000 -0.00004 0.00002 -0.00002 -1.08568 D228 -1.01275 0.00000 -0.00004 0.00002 -0.00002 -1.01277 D229 1.08357 0.00000 -0.00004 0.00002 -0.00002 1.08355 D230 -3.10904 0.00000 -0.00004 0.00002 -0.00002 -3.10907 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.457824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5755 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5742 -DE/DX = 0.0 ! ! R3 R(1,28) 1.2475 -DE/DX = 0.0 ! ! R4 R(1,29) 2.43 -DE/DX = 0.0 ! ! R5 R(1,30) 2.6233 -DE/DX = 0.0 ! ! R6 R(1,32) 1.8255 -DE/DX = 0.0 ! ! R7 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R8 R(2,8) 1.5406 -DE/DX = 0.0 ! ! R9 R(2,12) 1.5309 -DE/DX = 0.0 ! ! R10 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0948 -DE/DX = 0.0 ! ! R12 R(3,6) 1.5296 -DE/DX = 0.0 ! ! R13 R(4,32) 2.5024 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R15 R(6,17) 1.5298 -DE/DX = 0.0 ! ! R16 R(6,33) 1.0939 -DE/DX = 0.0 ! ! R17 R(8,9) 1.092 -DE/DX = 0.0 ! ! R18 R(8,10) 1.087 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0906 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0925 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0873 -DE/DX = 0.0 ! ! R23 R(15,30) 2.6881 -DE/DX = 0.0 ! ! R24 R(15,32) 2.405 -DE/DX = 0.0 ! ! R25 R(16,17) 1.5357 -DE/DX = 0.0 ! ! R26 R(16,20) 1.5409 -DE/DX = 0.0 ! ! R27 R(16,24) 1.5299 -DE/DX = 0.0 ! ! R28 R(17,18) 1.0917 -DE/DX = 0.0 ! ! R29 R(17,19) 1.0947 -DE/DX = 0.0 ! ! R30 R(18,32) 2.4925 -DE/DX = 0.0 ! ! R31 R(20,21) 1.0921 -DE/DX = 0.0 ! ! R32 R(20,22) 1.087 -DE/DX = 0.0 ! ! R33 R(20,23) 1.0905 -DE/DX = 0.0 ! ! R34 R(24,25) 1.0926 -DE/DX = 0.0 ! ! R35 R(24,26) 1.0909 -DE/DX = 0.0 ! ! R36 R(24,27) 1.086 -DE/DX = 0.0 ! ! R37 R(27,32) 2.4049 -DE/DX = 0.0 ! ! R38 R(28,29) 1.9912 -DE/DX = 0.0 ! ! R39 R(28,30) 2.6968 -DE/DX = 0.0 ! ! R40 R(28,32) 2.5335 -DE/DX = 0.0 ! ! R41 R(29,30) 1.109 -DE/DX = 0.0 ! ! R42 R(30,31) 1.1043 -DE/DX = 0.0 ! ! R43 R(30,32) 1.3878 -DE/DX = 0.0 ! ! R44 R(30,34) 1.5367 -DE/DX = 0.0 ! ! R45 R(34,35) 1.0945 -DE/DX = 0.0 ! ! R46 R(34,36) 1.0965 -DE/DX = 0.0 ! ! R47 R(34,37) 1.5334 -DE/DX = 0.0 ! ! R48 R(37,38) 1.0978 -DE/DX = 0.0 ! ! R49 R(37,39) 1.0976 -DE/DX = 0.0 ! ! R50 R(37,40) 1.533 -DE/DX = 0.0 ! ! R51 R(40,41) 1.0979 -DE/DX = 0.0 ! ! R52 R(40,42) 1.0978 -DE/DX = 0.0 ! ! R53 R(40,43) 1.5331 -DE/DX = 0.0 ! ! R54 R(43,44) 1.0969 -DE/DX = 0.0 ! ! R55 R(43,45) 1.0969 -DE/DX = 0.0 ! ! R56 R(43,46) 1.5317 -DE/DX = 0.0 ! ! R57 R(46,47) 1.0938 -DE/DX = 0.0 ! ! R58 R(46,48) 1.0948 -DE/DX = 0.0 ! ! R59 R(46,49) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,16) 118.3761 -DE/DX = 0.0 ! ! A2 A(2,1,28) 114.1114 -DE/DX = 0.0 ! ! A3 A(2,1,29) 117.2313 -DE/DX = 0.0 ! ! A4 A(2,1,30) 108.8673 -DE/DX = 0.0 ! ! A5 A(2,1,32) 98.7219 -DE/DX = 0.0 ! ! A6 A(16,1,28) 114.0858 -DE/DX = 0.0 ! ! A7 A(16,1,29) 121.2121 -DE/DX = 0.0 ! ! A8 A(16,1,30) 115.4378 -DE/DX = 0.0 ! ! A9 A(16,1,32) 99.0137 -DE/DX = 0.0 ! ! A10 A(29,1,32) 54.8866 -DE/DX = 0.0 ! ! A11 A(1,2,3) 109.725 -DE/DX = 0.0 ! ! A12 A(1,2,8) 108.0168 -DE/DX = 0.0 ! ! A13 A(1,2,12) 108.3056 -DE/DX = 0.0 ! ! A14 A(3,2,8) 112.107 -DE/DX = 0.0 ! ! A15 A(3,2,12) 110.6229 -DE/DX = 0.0 ! ! A16 A(8,2,12) 107.9469 -DE/DX = 0.0 ! ! A17 A(2,3,4) 108.3731 -DE/DX = 0.0 ! ! A18 A(2,3,5) 107.1022 -DE/DX = 0.0 ! ! A19 A(2,3,6) 114.2978 -DE/DX = 0.0 ! ! A20 A(4,3,5) 107.2653 -DE/DX = 0.0 ! ! A21 A(4,3,6) 109.1732 -DE/DX = 0.0 ! ! A22 A(5,3,6) 110.3762 -DE/DX = 0.0 ! ! A23 A(3,4,32) 101.3209 -DE/DX = 0.0 ! ! A24 A(3,6,7) 110.8548 -DE/DX = 0.0 ! ! A25 A(3,6,17) 110.6389 -DE/DX = 0.0 ! ! A26 A(3,6,33) 109.1882 -DE/DX = 0.0 ! ! A27 A(7,6,17) 110.8189 -DE/DX = 0.0 ! ! A28 A(7,6,33) 105.9802 -DE/DX = 0.0 ! ! A29 A(17,6,33) 109.2303 -DE/DX = 0.0 ! ! A30 A(2,8,9) 107.8121 -DE/DX = 0.0 ! ! A31 A(2,8,10) 113.6663 -DE/DX = 0.0 ! ! A32 A(2,8,11) 110.7815 -DE/DX = 0.0 ! ! A33 A(9,8,10) 107.344 -DE/DX = 0.0 ! ! A34 A(9,8,11) 108.1403 -DE/DX = 0.0 ! ! A35 A(10,8,11) 108.8979 -DE/DX = 0.0 ! ! A36 A(2,12,13) 108.0527 -DE/DX = 0.0 ! ! A37 A(2,12,14) 111.1519 -DE/DX = 0.0 ! ! A38 A(2,12,15) 111.5376 -DE/DX = 0.0 ! ! A39 A(13,12,14) 108.0589 -DE/DX = 0.0 ! ! A40 A(13,12,15) 108.5104 -DE/DX = 0.0 ! ! A41 A(14,12,15) 109.4207 -DE/DX = 0.0 ! ! A42 A(12,15,30) 110.2711 -DE/DX = 0.0 ! ! A43 A(12,15,32) 102.4131 -DE/DX = 0.0 ! ! A44 A(1,16,17) 109.618 -DE/DX = 0.0 ! ! A45 A(1,16,20) 108.0689 -DE/DX = 0.0 ! ! A46 A(1,16,24) 108.3091 -DE/DX = 0.0 ! ! A47 A(17,16,20) 112.0128 -DE/DX = 0.0 ! ! A48 A(17,16,24) 110.7914 -DE/DX = 0.0 ! ! A49 A(20,16,24) 107.9257 -DE/DX = 0.0 ! ! A50 A(6,17,16) 114.1007 -DE/DX = 0.0 ! ! A51 A(6,17,18) 109.2981 -DE/DX = 0.0 ! ! A52 A(6,17,19) 110.3935 -DE/DX = 0.0 ! ! A53 A(16,17,18) 108.5052 -DE/DX = 0.0 ! ! A54 A(16,17,19) 107.0804 -DE/DX = 0.0 ! ! A55 A(18,17,19) 107.2157 -DE/DX = 0.0 ! ! A56 A(17,18,32) 101.6288 -DE/DX = 0.0 ! ! A57 A(16,20,21) 107.745 -DE/DX = 0.0 ! ! A58 A(16,20,22) 113.7263 -DE/DX = 0.0 ! ! A59 A(16,20,23) 110.7767 -DE/DX = 0.0 ! ! A60 A(21,20,22) 107.3108 -DE/DX = 0.0 ! ! A61 A(21,20,23) 108.1588 -DE/DX = 0.0 ! ! A62 A(22,20,23) 108.9211 -DE/DX = 0.0 ! ! A63 A(16,24,25) 108.1044 -DE/DX = 0.0 ! ! A64 A(16,24,26) 111.1569 -DE/DX = 0.0 ! ! A65 A(16,24,27) 111.1834 -DE/DX = 0.0 ! ! A66 A(25,24,26) 108.1021 -DE/DX = 0.0 ! ! A67 A(25,24,27) 108.8218 -DE/DX = 0.0 ! ! A68 A(26,24,27) 109.3849 -DE/DX = 0.0 ! ! A69 A(24,27,32) 103.4552 -DE/DX = 0.0 ! ! A70 A(29,28,32) 51.7281 -DE/DX = 0.0 ! ! A71 A(1,30,15) 64.2868 -DE/DX = 0.0 ! ! A72 A(1,30,31) 116.4721 -DE/DX = 0.0 ! ! A73 A(1,30,34) 133.0959 -DE/DX = 0.0 ! ! A74 A(15,30,28) 75.2024 -DE/DX = 0.0 ! ! A75 A(15,30,29) 97.5369 -DE/DX = 0.0 ! ! A76 A(15,30,31) 53.8053 -DE/DX = 0.0 ! ! A77 A(15,30,34) 152.2863 -DE/DX = 0.0 ! ! A78 A(28,30,31) 115.6326 -DE/DX = 0.0 ! ! A79 A(28,30,34) 130.8328 -DE/DX = 0.0 ! ! A80 A(29,30,31) 105.8265 -DE/DX = 0.0 ! ! A81 A(29,30,32) 108.5317 -DE/DX = 0.0 ! ! A82 A(29,30,34) 109.0471 -DE/DX = 0.0 ! ! A83 A(31,30,32) 110.4829 -DE/DX = 0.0 ! ! A84 A(31,30,34) 109.4272 -DE/DX = 0.0 ! ! A85 A(32,30,34) 113.2438 -DE/DX = 0.0 ! ! A86 A(1,32,4) 81.126 -DE/DX = 0.0 ! ! A87 A(1,32,15) 82.6183 -DE/DX = 0.0 ! ! A88 A(1,32,18) 81.1395 -DE/DX = 0.0 ! ! A89 A(1,32,27) 81.9341 -DE/DX = 0.0 ! ! A90 A(4,32,15) 57.9768 -DE/DX = 0.0 ! ! A91 A(4,32,18) 62.389 -DE/DX = 0.0 ! ! A92 A(4,32,27) 120.2392 -DE/DX = 0.0 ! ! A93 A(4,32,28) 104.6902 -DE/DX = 0.0 ! ! A94 A(4,32,30) 141.5755 -DE/DX = 0.0 ! ! A95 A(15,32,18) 119.8059 -DE/DX = 0.0 ! ! A96 A(15,32,27) 164.515 -DE/DX = 0.0 ! ! A97 A(15,32,28) 83.3676 -DE/DX = 0.0 ! ! A98 A(18,32,27) 58.5415 -DE/DX = 0.0 ! ! A99 A(18,32,28) 104.6978 -DE/DX = 0.0 ! ! A100 A(18,32,30) 153.9576 -DE/DX = 0.0 ! ! A101 A(27,32,28) 82.4559 -DE/DX = 0.0 ! ! A102 A(27,32,30) 98.1033 -DE/DX = 0.0 ! ! A103 A(30,34,35) 109.5645 -DE/DX = 0.0 ! ! A104 A(30,34,36) 108.9923 -DE/DX = 0.0 ! ! A105 A(30,34,37) 112.2449 -DE/DX = 0.0 ! ! A106 A(35,34,36) 106.8353 -DE/DX = 0.0 ! ! A107 A(35,34,37) 109.5625 -DE/DX = 0.0 ! ! A108 A(36,34,37) 109.4912 -DE/DX = 0.0 ! ! A109 A(34,37,38) 109.307 -DE/DX = 0.0 ! ! A110 A(34,37,39) 109.4035 -DE/DX = 0.0 ! ! A111 A(34,37,40) 113.4079 -DE/DX = 0.0 ! ! A112 A(38,37,39) 106.1818 -DE/DX = 0.0 ! ! A113 A(38,37,40) 109.1596 -DE/DX = 0.0 ! ! A114 A(39,37,40) 109.1268 -DE/DX = 0.0 ! ! A115 A(37,40,41) 109.2519 -DE/DX = 0.0 ! ! A116 A(37,40,42) 109.2443 -DE/DX = 0.0 ! ! A117 A(37,40,43) 113.6403 -DE/DX = 0.0 ! ! A118 A(41,40,42) 106.1605 -DE/DX = 0.0 ! ! A119 A(41,40,43) 109.1421 -DE/DX = 0.0 ! ! A120 A(42,40,43) 109.1314 -DE/DX = 0.0 ! ! A121 A(40,43,44) 109.1467 -DE/DX = 0.0 ! ! A122 A(40,43,45) 109.1735 -DE/DX = 0.0 ! ! A123 A(40,43,46) 113.268 -DE/DX = 0.0 ! ! A124 A(44,43,45) 106.1639 -DE/DX = 0.0 ! ! A125 A(44,43,46) 109.417 -DE/DX = 0.0 ! ! A126 A(45,43,46) 109.4249 -DE/DX = 0.0 ! ! A127 A(43,46,47) 111.4341 -DE/DX = 0.0 ! ! A128 A(43,46,48) 111.126 -DE/DX = 0.0 ! ! A129 A(43,46,49) 111.1134 -DE/DX = 0.0 ! ! A130 A(47,46,48) 107.6903 -DE/DX = 0.0 ! ! A131 A(47,46,49) 107.6964 -DE/DX = 0.0 ! ! A132 A(48,46,49) 107.6003 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 43.1506 -DE/DX = 0.0 ! ! D2 D(16,1,2,8) -79.3308 -DE/DX = 0.0 ! ! D3 D(16,1,2,12) 163.9964 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -178.2653 -DE/DX = 0.0 ! ! D5 D(28,1,2,8) 59.2533 -DE/DX = 0.0 ! ! D6 D(28,1,2,12) -57.4194 -DE/DX = 0.0 ! ! D7 D(29,1,2,3) -116.9629 -DE/DX = 0.0 ! ! D8 D(29,1,2,8) 120.5557 -DE/DX = 0.0 ! ! D9 D(29,1,2,12) 3.8829 -DE/DX = 0.0 ! ! D10 D(30,1,2,3) -91.3168 -DE/DX = 0.0 ! ! D11 D(30,1,2,8) 146.2018 -DE/DX = 0.0 ! ! D12 D(30,1,2,12) 29.5291 -DE/DX = 0.0 ! ! D13 D(32,1,2,3) -62.0985 -DE/DX = 0.0 ! ! D14 D(32,1,2,8) 175.4201 -DE/DX = 0.0 ! ! D15 D(32,1,2,12) 58.7474 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -43.5503 -DE/DX = 0.0 ! ! D17 D(2,1,16,20) 78.7827 -DE/DX = 0.0 ! ! D18 D(2,1,16,24) -164.5398 -DE/DX = 0.0 ! ! D19 D(28,1,16,17) 177.8554 -DE/DX = 0.0 ! ! D20 D(28,1,16,20) -59.8115 -DE/DX = 0.0 ! ! D21 D(28,1,16,24) 56.8659 -DE/DX = 0.0 ! ! D22 D(29,1,16,17) 115.7392 -DE/DX = 0.0 ! ! D23 D(29,1,16,20) -121.9277 -DE/DX = 0.0 ! ! D24 D(29,1,16,24) -5.2503 -DE/DX = 0.0 ! ! D25 D(30,1,16,17) 88.0492 -DE/DX = 0.0 ! ! D26 D(30,1,16,20) -149.6178 -DE/DX = 0.0 ! ! D27 D(30,1,16,24) -32.9403 -DE/DX = 0.0 ! ! D28 D(32,1,16,17) 61.5308 -DE/DX = 0.0 ! ! D29 D(32,1,16,20) -176.1361 -DE/DX = 0.0 ! ! D30 D(32,1,16,24) -59.4587 -DE/DX = 0.0 ! ! D31 D(2,1,30,15) -3.5252 -DE/DX = 0.0 ! ! D32 D(2,1,30,31) -17.1147 -DE/DX = 0.0 ! ! D33 D(2,1,30,34) 149.9893 -DE/DX = 0.0 ! ! D34 D(16,1,30,15) -139.4732 -DE/DX = 0.0 ! ! D35 D(16,1,30,31) -153.0626 -DE/DX = 0.0 ! ! D36 D(16,1,30,34) 14.0414 -DE/DX = 0.0 ! ! D37 D(2,1,32,4) 28.825 -DE/DX = 0.0 ! ! D38 D(2,1,32,15) -29.7794 -DE/DX = 0.0 ! ! D39 D(2,1,32,18) 92.0551 -DE/DX = 0.0 ! ! D40 D(2,1,32,27) 151.3 -DE/DX = 0.0 ! ! D41 D(16,1,32,4) -91.9165 -DE/DX = 0.0 ! ! D42 D(16,1,32,15) -150.5208 -DE/DX = 0.0 ! ! D43 D(16,1,32,18) -28.6863 -DE/DX = 0.0 ! ! D44 D(16,1,32,27) 30.5585 -DE/DX = 0.0 ! ! D45 D(29,1,32,4) 146.0866 -DE/DX = 0.0 ! ! D46 D(29,1,32,15) 87.4823 -DE/DX = 0.0 ! ! D47 D(29,1,32,18) -150.6832 -DE/DX = 0.0 ! ! D48 D(29,1,32,27) -91.4384 -DE/DX = 0.0 ! ! D49 D(1,2,3,4) 72.8598 -DE/DX = 0.0 ! ! D50 D(1,2,3,5) -171.7108 -DE/DX = 0.0 ! ! D51 D(1,2,3,6) -49.122 -DE/DX = 0.0 ! ! D52 D(8,2,3,4) -167.121 -DE/DX = 0.0 ! ! D53 D(8,2,3,5) -51.6916 -DE/DX = 0.0 ! ! D54 D(8,2,3,6) 70.8972 -DE/DX = 0.0 ! ! D55 D(12,2,3,4) -46.5754 -DE/DX = 0.0 ! ! D56 D(12,2,3,5) 68.854 -DE/DX = 0.0 ! ! D57 D(12,2,3,6) -168.5572 -DE/DX = 0.0 ! ! D58 D(1,2,8,9) -167.5618 -DE/DX = 0.0 ! ! D59 D(1,2,8,10) 73.5774 -DE/DX = 0.0 ! ! D60 D(1,2,8,11) -49.4165 -DE/DX = 0.0 ! ! D61 D(3,2,8,9) 71.4284 -DE/DX = 0.0 ! ! D62 D(3,2,8,10) -47.4325 -DE/DX = 0.0 ! ! D63 D(3,2,8,11) -170.4264 -DE/DX = 0.0 ! ! D64 D(12,2,8,9) -50.6565 -DE/DX = 0.0 ! ! D65 D(12,2,8,10) -169.5173 -DE/DX = 0.0 ! ! D66 D(12,2,8,11) 67.4887 -DE/DX = 0.0 ! ! D67 D(1,2,12,13) 173.1873 -DE/DX = 0.0 ! ! D68 D(1,2,12,14) 54.782 -DE/DX = 0.0 ! ! D69 D(1,2,12,15) -67.6287 -DE/DX = 0.0 ! ! D70 D(3,2,12,13) -66.5254 -DE/DX = 0.0 ! ! D71 D(3,2,12,14) 175.0692 -DE/DX = 0.0 ! ! D72 D(3,2,12,15) 52.6586 -DE/DX = 0.0 ! ! D73 D(8,2,12,13) 56.4694 -DE/DX = 0.0 ! ! D74 D(8,2,12,14) -61.9359 -DE/DX = 0.0 ! ! D75 D(8,2,12,15) 175.6534 -DE/DX = 0.0 ! ! D76 D(2,3,4,32) -36.7638 -DE/DX = 0.0 ! ! D77 D(5,3,4,32) -152.0869 -DE/DX = 0.0 ! ! D78 D(6,3,4,32) 88.3031 -DE/DX = 0.0 ! ! D79 D(2,3,6,7) -65.6236 -DE/DX = 0.0 ! ! D80 D(2,3,6,17) 57.7369 -DE/DX = 0.0 ! ! D81 D(2,3,6,33) 177.9843 -DE/DX = 0.0 ! ! D82 D(4,3,6,7) 172.8339 -DE/DX = 0.0 ! ! D83 D(4,3,6,17) -63.8056 -DE/DX = 0.0 ! ! D84 D(4,3,6,33) 56.4418 -DE/DX = 0.0 ! ! D85 D(5,3,6,7) 55.1658 -DE/DX = 0.0 ! ! D86 D(5,3,6,17) 178.5263 -DE/DX = 0.0 ! ! D87 D(5,3,6,33) -61.2264 -DE/DX = 0.0 ! ! D88 D(3,4,32,1) 3.8703 -DE/DX = 0.0 ! ! D89 D(3,4,32,15) 90.6759 -DE/DX = 0.0 ! ! D90 D(3,4,32,18) -80.7204 -DE/DX = 0.0 ! ! D91 D(3,4,32,27) -71.3329 -DE/DX = 0.0 ! ! D92 D(3,4,32,28) 18.4219 -DE/DX = 0.0 ! ! D93 D(3,4,32,30) 112.8295 -DE/DX = 0.0 ! ! D94 D(3,6,17,16) -58.1439 -DE/DX = 0.0 ! ! D95 D(3,6,17,18) 63.5269 -DE/DX = 0.0 ! ! D96 D(3,6,17,19) -178.7799 -DE/DX = 0.0 ! ! D97 D(7,6,17,16) 65.2374 -DE/DX = 0.0 ! ! D98 D(7,6,17,18) -173.0919 -DE/DX = 0.0 ! ! D99 D(7,6,17,19) -55.3987 -DE/DX = 0.0 ! ! D100 D(33,6,17,16) -178.3661 -DE/DX = 0.0 ! ! D101 D(33,6,17,18) -56.6954 -DE/DX = 0.0 ! ! D102 D(33,6,17,19) 60.9978 -DE/DX = 0.0 ! ! D103 D(2,12,15,30) 65.234 -DE/DX = 0.0 ! ! D104 D(2,12,15,32) 33.9287 -DE/DX = 0.0 ! ! D105 D(13,12,15,30) -175.8541 -DE/DX = 0.0 ! ! D106 D(13,12,15,32) 152.8405 -DE/DX = 0.0 ! ! D107 D(14,12,15,30) -58.1656 -DE/DX = 0.0 ! ! D108 D(14,12,15,32) -89.471 -DE/DX = 0.0 ! ! D109 D(12,15,30,1) -33.9883 -DE/DX = 0.0 ! ! D110 D(12,15,30,28) -7.4904 -DE/DX = 0.0 ! ! D111 D(12,15,30,29) 26.7776 -DE/DX = 0.0 ! ! D112 D(12,15,30,31) 130.9046 -DE/DX = 0.0 ! ! D113 D(12,15,30,34) -169.5415 -DE/DX = 0.0 ! ! D114 D(12,15,32,1) -0.6547 -DE/DX = 0.0 ! ! D115 D(12,15,32,4) -84.7749 -DE/DX = 0.0 ! ! D116 D(12,15,32,18) -75.9873 -DE/DX = 0.0 ! ! D117 D(12,15,32,27) 3.351 -DE/DX = 0.0 ! ! D118 D(12,15,32,28) 27.1781 -DE/DX = 0.0 ! ! D119 D(1,16,17,6) 49.9141 -DE/DX = 0.0 ! ! D120 D(1,16,17,18) -72.193 -DE/DX = 0.0 ! ! D121 D(1,16,17,19) 172.3807 -DE/DX = 0.0 ! ! D122 D(20,16,17,6) -70.0375 -DE/DX = 0.0 ! ! D123 D(20,16,17,18) 167.8554 -DE/DX = 0.0 ! ! D124 D(20,16,17,19) 52.4291 -DE/DX = 0.0 ! ! D125 D(24,16,17,6) 169.3909 -DE/DX = 0.0 ! ! D126 D(24,16,17,18) 47.2838 -DE/DX = 0.0 ! ! D127 D(24,16,17,19) -68.1425 -DE/DX = 0.0 ! ! D128 D(1,16,20,21) 167.3404 -DE/DX = 0.0 ! ! D129 D(1,16,20,22) -73.8492 -DE/DX = 0.0 ! ! D130 D(1,16,20,23) 49.216 -DE/DX = 0.0 ! ! D131 D(17,16,20,21) -71.8069 -DE/DX = 0.0 ! ! D132 D(17,16,20,22) 47.0034 -DE/DX = 0.0 ! ! D133 D(17,16,20,23) 170.0686 -DE/DX = 0.0 ! ! D134 D(24,16,20,21) 50.4146 -DE/DX = 0.0 ! ! D135 D(24,16,20,22) 169.225 -DE/DX = 0.0 ! ! D136 D(24,16,20,23) -67.7098 -DE/DX = 0.0 ! ! D137 D(1,16,24,25) -174.2947 -DE/DX = 0.0 ! ! D138 D(1,16,24,26) -55.8019 -DE/DX = 0.0 ! ! D139 D(1,16,24,27) 66.3168 -DE/DX = 0.0 ! ! D140 D(17,16,24,25) 65.4453 -DE/DX = 0.0 ! ! D141 D(17,16,24,26) -176.0619 -DE/DX = 0.0 ! ! D142 D(17,16,24,27) -53.9432 -DE/DX = 0.0 ! ! D143 D(20,16,24,25) -57.5249 -DE/DX = 0.0 ! ! D144 D(20,16,24,26) 60.9679 -DE/DX = 0.0 ! ! D145 D(20,16,24,27) -176.9134 -DE/DX = 0.0 ! ! D146 D(6,17,18,32) -88.3103 -DE/DX = 0.0 ! ! D147 D(16,17,18,32) 36.68 -DE/DX = 0.0 ! ! D148 D(19,17,18,32) 152.0183 -DE/DX = 0.0 ! ! D149 D(17,18,32,1) -3.9123 -DE/DX = 0.0 ! ! D150 D(17,18,32,4) 80.6562 -DE/DX = 0.0 ! ! D151 D(17,18,32,15) 72.2511 -DE/DX = 0.0 ! ! D152 D(17,18,32,27) -89.835 -DE/DX = 0.0 ! ! D153 D(17,18,32,28) -18.4736 -DE/DX = 0.0 ! ! D154 D(17,18,32,30) -118.7131 -DE/DX = 0.0 ! ! D155 D(16,24,27,32) -32.5133 -DE/DX = 0.0 ! ! D156 D(25,24,27,32) -151.4727 -DE/DX = 0.0 ! ! D157 D(26,24,27,32) 90.6277 -DE/DX = 0.0 ! ! D158 D(24,27,32,1) -0.728 -DE/DX = 0.0 ! ! D159 D(24,27,32,4) 74.0267 -DE/DX = 0.0 ! ! D160 D(24,27,32,15) -4.7402 -DE/DX = 0.0 ! ! D161 D(24,27,32,18) 83.7819 -DE/DX = 0.0 ! ! D162 D(24,27,32,28) -28.6175 -DE/DX = 0.0 ! ! D163 D(24,27,32,30) -108.5849 -DE/DX = 0.0 ! ! D164 D(29,28,32,4) 144.7008 -DE/DX = 0.0 ! ! D165 D(29,28,32,15) 90.3175 -DE/DX = 0.0 ! ! D166 D(29,28,32,18) -150.5493 -DE/DX = 0.0 ! ! D167 D(29,28,32,27) -95.9286 -DE/DX = 0.0 ! ! D168 D(29,30,32,4) -107.8645 -DE/DX = 0.0 ! ! D169 D(29,30,32,18) 100.3568 -DE/DX = 0.0 ! ! D170 D(29,30,32,27) 75.7671 -DE/DX = 0.0 ! ! D171 D(31,30,32,4) 7.7472 -DE/DX = 0.0 ! ! D172 D(31,30,32,18) -144.0316 -DE/DX = 0.0 ! ! D173 D(31,30,32,27) -168.6213 -DE/DX = 0.0 ! ! D174 D(34,30,32,4) 130.8991 -DE/DX = 0.0 ! ! D175 D(34,30,32,18) -20.8797 -DE/DX = 0.0 ! ! D176 D(34,30,32,27) -45.4694 -DE/DX = 0.0 ! ! D177 D(1,30,34,35) 17.8591 -DE/DX = 0.0 ! ! D178 D(1,30,34,36) -98.7165 -DE/DX = 0.0 ! ! D179 D(1,30,34,37) 139.8159 -DE/DX = 0.0 ! ! D180 D(15,30,34,35) 138.0897 -DE/DX = 0.0 ! ! D181 D(15,30,34,36) 21.5142 -DE/DX = 0.0 ! ! D182 D(15,30,34,37) -99.9535 -DE/DX = 0.0 ! ! D183 D(28,30,34,35) -18.7198 -DE/DX = 0.0 ! ! D184 D(28,30,34,36) -135.2954 -DE/DX = 0.0 ! ! D185 D(28,30,34,37) 103.237 -DE/DX = 0.0 ! ! D186 D(29,30,34,35) -59.0494 -DE/DX = 0.0 ! ! D187 D(29,30,34,36) -175.6249 -DE/DX = 0.0 ! ! D188 D(29,30,34,37) 62.9074 -DE/DX = 0.0 ! ! D189 D(31,30,34,35) -174.3713 -DE/DX = 0.0 ! ! D190 D(31,30,34,36) 69.0531 -DE/DX = 0.0 ! ! D191 D(31,30,34,37) -52.4145 -DE/DX = 0.0 ! ! D192 D(32,30,34,35) 61.8964 -DE/DX = 0.0 ! ! D193 D(32,30,34,36) -54.6792 -DE/DX = 0.0 ! ! D194 D(32,30,34,37) -176.1468 -DE/DX = 0.0 ! ! D195 D(30,34,37,38) -58.2749 -DE/DX = 0.0 ! ! D196 D(30,34,37,39) 57.6041 -DE/DX = 0.0 ! ! D197 D(30,34,37,40) 179.6787 -DE/DX = 0.0 ! ! D198 D(35,34,37,38) 63.683 -DE/DX = 0.0 ! ! D199 D(35,34,37,39) 179.562 -DE/DX = 0.0 ! ! D200 D(35,34,37,40) -58.3634 -DE/DX = 0.0 ! ! D201 D(36,34,37,38) -179.4563 -DE/DX = 0.0 ! ! D202 D(36,34,37,39) -63.5774 -DE/DX = 0.0 ! ! D203 D(36,34,37,40) 58.4972 -DE/DX = 0.0 ! ! D204 D(34,37,40,41) -57.8997 -DE/DX = 0.0 ! ! D205 D(34,37,40,42) 57.834 -DE/DX = 0.0 ! ! D206 D(34,37,40,43) 179.9574 -DE/DX = 0.0 ! ! D207 D(38,37,40,41) 179.9718 -DE/DX = 0.0 ! ! D208 D(38,37,40,42) -64.2944 -DE/DX = 0.0 ! ! D209 D(38,37,40,43) 57.829 -DE/DX = 0.0 ! ! D210 D(39,37,40,41) 64.3288 -DE/DX = 0.0 ! ! D211 D(39,37,40,42) -179.9375 -DE/DX = 0.0 ! ! D212 D(39,37,40,43) -57.814 -DE/DX = 0.0 ! ! D213 D(37,40,43,44) -57.6501 -DE/DX = 0.0 ! ! D214 D(37,40,43,45) 57.9902 -DE/DX = 0.0 ! ! D215 D(37,40,43,46) -179.8152 -DE/DX = 0.0 ! ! D216 D(41,40,43,44) -179.8537 -DE/DX = 0.0 ! ! D217 D(41,40,43,45) -64.2134 -DE/DX = 0.0 ! ! D218 D(41,40,43,46) 57.9813 -DE/DX = 0.0 ! ! D219 D(42,40,43,44) 64.5358 -DE/DX = 0.0 ! ! D220 D(42,40,43,45) -179.8239 -DE/DX = 0.0 ! ! D221 D(42,40,43,46) -57.6292 -DE/DX = 0.0 ! ! D222 D(40,43,46,47) 179.9195 -DE/DX = 0.0 ! ! D223 D(40,43,46,48) -59.9705 -DE/DX = 0.0 ! ! D224 D(40,43,46,49) 59.8105 -DE/DX = 0.0 ! ! D225 D(44,43,46,47) 57.9053 -DE/DX = 0.0 ! ! D226 D(44,43,46,48) 178.0152 -DE/DX = 0.0 ! ! D227 D(44,43,46,49) -62.2037 -DE/DX = 0.0 ! ! D228 D(45,43,46,47) -58.026 -DE/DX = 0.0 ! ! D229 D(45,43,46,48) 62.0839 -DE/DX = 0.0 ! ! D230 D(45,43,46,49) -178.1351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456058 -0.024209 -0.334862 2 6 0 2.590548 -1.117404 -0.326254 3 6 0 3.769708 -0.634178 0.531674 4 1 0 3.474964 -0.684967 1.581484 5 1 0 4.586344 -1.349177 0.388494 6 6 0 4.241827 0.784857 0.210528 7 1 0 4.662428 0.836523 -0.798441 8 6 0 3.006265 -1.384214 -1.785537 9 1 0 3.621087 -2.286629 -1.798059 10 1 0 3.596545 -0.583819 -2.224390 11 1 0 2.130655 -1.561199 -2.411135 12 6 0 2.005575 -2.412954 0.241979 13 1 0 2.756021 -3.199454 0.133429 14 1 0 1.114650 -2.717339 -0.308812 15 1 0 1.761588 -2.311838 1.296715 16 6 0 1.872087 1.484426 -0.505324 17 6 0 3.095265 1.784443 0.373482 18 1 0 2.776305 1.800572 1.417439 19 1 0 3.431805 2.795321 0.121855 20 6 0 2.158146 1.735534 -1.998516 21 1 0 2.222146 2.815396 -2.148138 22 1 0 3.095144 1.305197 -2.342757 23 1 0 1.345352 1.354234 -2.617558 24 6 0 0.684365 2.359257 -0.099824 25 1 0 0.939529 3.399444 -0.315663 26 1 0 -0.207427 2.102958 -0.673499 27 1 0 0.470589 2.263734 0.960611 28 8 0 0.440661 -0.348631 -0.982829 29 1 0 -0.686806 -0.637912 0.632758 30 6 0 -0.212755 -0.517996 1.628093 31 1 0 -0.171656 -1.530919 2.066117 32 8 0 1.067880 -0.014052 1.448900 33 1 0 5.055165 1.055595 0.890080 34 6 0 -1.101473 0.381001 2.501790 35 1 0 -1.225416 1.354951 2.018164 36 1 0 -0.595133 0.562993 3.457195 37 6 0 -2.478325 -0.241557 2.762862 38 1 0 -2.978490 -0.431430 1.804240 39 1 0 -2.350776 -1.221459 3.240712 40 6 0 -3.384763 0.630506 3.639269 41 1 0 -2.886166 0.820930 4.598680 42 1 0 -3.514557 1.610829 3.162496 43 6 0 -4.763250 0.013514 3.902841 44 1 0 -5.260414 -0.179196 2.944237 45 1 0 -4.634439 -0.964689 4.382103 46 6 0 -5.663302 0.893682 4.775365 47 1 0 -6.637966 0.426387 4.943031 48 1 0 -5.208363 1.074881 5.754585 49 1 0 -5.837378 1.867325 4.305936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575505 0.000000 3 C 2.544784 1.536218 0.000000 4 H 2.860938 2.146778 1.091584 0.000000 5 H 3.475266 2.132554 1.094814 1.760558 0.000000 6 C 2.951703 2.575549 1.529605 2.151274 2.168977 7 H 3.352101 2.886776 2.174653 3.064155 2.488350 8 C 2.521352 1.540622 2.552424 3.470656 2.687804 9 H 3.456421 2.143667 2.860129 3.742724 2.567402 10 H 2.909496 2.213519 2.761957 3.809159 2.897005 11 H 2.669894 2.180639 3.493707 4.303017 3.730052 12 C 2.518098 1.530860 2.521931 2.634259 2.795256 13 H 3.462857 2.138603 2.786898 2.989379 2.615084 14 H 2.714808 2.176780 3.477831 3.643465 3.796151 15 H 2.826417 2.178962 2.726239 2.379803 3.119427 16 C 1.574204 2.705138 3.027345 3.410315 4.024352 17 C 2.541648 3.027389 2.515875 2.775144 3.470319 18 H 2.853671 3.404343 2.774786 2.587071 3.775696 19 H 3.473027 4.027149 3.470388 3.774226 4.310559 20 C 2.521383 3.335069 3.822895 4.517658 4.594497 21 H 3.455173 4.349930 4.634210 5.266135 5.419188 22 H 2.913000 3.192162 3.532502 4.416411 4.090124 23 H 2.668907 3.592990 4.443979 5.130842 5.181584 24 C 2.516280 3.971394 4.344973 4.458872 5.405217 25 H 3.462451 4.809146 4.999800 5.168173 6.028639 26 H 2.721524 4.280183 4.976139 5.139793 6.002108 27 H 2.807861 4.193130 4.412037 4.255184 5.506349 28 O 1.247454 2.375735 3.668489 3.986956 4.479766 29 H 2.429976 3.448284 4.457662 4.268797 5.326507 30 C 2.623348 3.469477 4.132269 3.691792 5.025815 31 H 3.268688 3.677527 4.323542 3.774698 5.048368 32 O 1.825538 2.585938 2.919886 2.502351 3.909809 33 H 3.952219 3.503674 2.153181 2.450435 2.500862 34 C 3.840801 4.886110 5.351668 4.788218 6.309580 35 H 3.824803 5.115703 5.578311 5.142522 6.613977 36 H 4.351078 5.223675 5.389224 4.652031 6.318309 37 C 5.012235 6.000268 6.646072 6.085550 7.534852 38 H 4.940323 6.001979 6.870132 6.462273 7.750697 39 H 5.358182 6.095142 6.718938 6.081128 7.501673 40 C 6.297293 7.381388 7.902090 7.281539 8.833188 41 H 6.626387 7.616200 7.934642 7.199665 8.847228 42 H 6.293797 7.542343 8.063611 7.524872 9.059875 43 C 7.525911 8.558187 9.197590 8.587477 10.080797 44 H 7.475794 8.556515 9.357915 8.855492 10.240084 45 H 7.760696 8.625102 9.250121 8.583946 10.055823 46 C 8.811483 9.909441 10.455858 9.808207 11.372348 47 H 9.673283 10.738441 11.353614 10.714778 12.242612 48 H 9.094166 10.129448 10.526417 9.793468 11.428353 49 H 8.849243 10.069544 10.620672 10.032774 11.590781 6 7 8 9 10 6 C 0.000000 7 H 1.094346 0.000000 8 C 3.196210 2.940902 0.000000 9 H 3.722064 3.440596 1.092023 0.000000 10 H 2.866790 2.277456 1.087039 1.755540 0.000000 11 H 4.102943 3.841839 1.090592 1.767342 1.771717 12 C 3.902283 4.324401 2.484051 2.605301 3.458309 13 H 4.253034 4.559811 2.653328 2.304829 3.620406 14 H 4.723804 5.045433 2.745205 2.947134 3.792249 15 H 4.113503 4.766207 3.451085 3.610540 4.330277 16 C 2.572453 2.879532 3.339821 4.353277 3.194774 17 C 1.529815 2.174387 3.835319 4.643889 3.550899 18 H 2.153153 3.065449 4.522698 5.268614 4.429564 19 H 2.169324 2.489632 4.613864 5.435817 4.117109 20 C 3.182042 2.918875 3.239984 4.284644 2.738505 21 H 3.710190 3.419444 4.287545 5.301910 3.667349 22 H 2.846911 2.249655 2.747968 3.670767 1.958008 23 H 4.088010 3.818403 3.309077 4.371090 2.996414 24 C 3.902639 4.316454 4.716612 5.752617 4.653630 25 H 4.244775 4.545505 5.414362 6.459077 5.154547 26 H 4.723850 5.033384 4.870812 5.932168 4.908587 27 H 4.119702 4.764737 5.222883 6.183988 5.293807 28 O 4.142193 4.388839 2.880816 3.812551 3.399470 29 H 5.147230 5.730322 4.477041 5.213932 5.149109 30 C 4.852857 5.611613 4.771300 5.437364 5.418185 31 H 5.318352 6.097446 4.995593 5.466979 5.788332 32 O 3.499394 4.323748 4.012015 4.714469 4.495758 33 H 1.093896 1.747381 4.160479 4.522514 3.809879 34 C 5.827850 6.657446 6.194407 6.921526 6.733426 35 H 5.786476 6.547423 6.314927 7.163328 6.708905 36 H 5.829773 6.769580 6.651912 7.315365 7.153024 37 C 7.261431 8.052049 7.216255 7.885883 7.867266 38 H 7.493481 8.171002 7.043550 7.744207 7.712598 39 H 7.527931 8.350754 7.347623 7.885871 8.102133 40 C 8.363311 9.192007 8.621650 9.335745 9.197594 41 H 8.370512 9.279571 8.963350 9.639478 9.515942 42 H 8.340135 9.118754 8.716333 9.524427 9.187100 43 C 9.763175 10.565170 9.730194 10.396540 10.382002 44 H 9.934543 10.653737 9.600043 10.286482 10.262755 45 H 9.962482 10.794171 9.828334 10.396905 10.561245 46 C 10.906933 11.734194 11.108360 11.812035 11.701468 47 H 11.869919 12.681941 11.898029 12.571830 12.535456 48 H 10.960236 11.850379 11.418437 12.095510 11.997572 49 H 10.933183 11.720202 11.220008 11.999027 11.732526 11 12 13 14 15 11 H 0.000000 12 C 2.789291 0.000000 13 H 3.090270 1.092490 0.000000 14 H 2.605511 1.090764 1.766950 0.000000 15 H 3.801029 1.087301 1.769179 1.777829 0.000000 16 C 3.602056 3.970624 4.809166 4.274009 4.203710 17 C 4.458462 4.338532 5.001194 4.965319 4.405743 18 H 5.135791 4.441794 5.162301 5.113957 4.237468 19 H 5.204642 5.401360 6.032756 5.995340 5.500272 20 C 3.322569 4.717314 5.408951 4.875660 5.234217 21 H 4.385444 5.752843 6.455152 5.934713 6.194163 22 H 3.025086 4.657539 5.151542 4.923422 5.301610 23 H 3.026394 4.775411 5.503998 4.686282 5.379114 24 C 4.775342 4.963510 5.936787 5.099083 4.992981 25 H 5.515230 5.935603 6.859065 6.119292 5.991183 26 H 4.681031 5.111647 6.127701 5.011600 5.220075 27 H 5.362332 4.974337 5.979453 5.180476 4.766078 28 O 2.523185 2.865404 3.838504 2.553299 3.285627 29 H 4.249216 3.248446 4.320172 2.907888 3.039326 30 C 4.784894 3.230042 4.270582 3.217252 2.688068 31 H 5.034615 2.974190 3.884661 2.949994 2.222442 32 O 4.292206 2.844409 3.837587 3.224825 2.405039 33 H 5.128196 4.663783 4.895307 5.585699 4.727855 34 C 6.193192 4.750440 5.771400 4.733961 4.111047 35 H 6.275814 5.271741 6.336141 5.241590 4.784143 36 H 6.810243 5.094857 6.036031 5.278896 4.299589 37 C 7.053681 5.583474 6.562123 5.336117 4.940902 38 H 6.719311 5.586412 6.583174 5.142389 5.124632 39 H 7.220944 5.421241 6.296590 5.181308 4.677562 40 C 8.475305 7.061159 8.041687 6.858580 6.374156 41 H 8.943184 7.305340 8.242344 7.253230 6.505292 42 H 8.543744 7.429140 8.463701 7.225827 6.834191 43 C 9.480082 8.068870 9.003948 7.729508 7.400856 44 H 9.231351 8.067618 9.015865 7.593809 7.521369 45 H 9.605749 7.957882 8.812735 7.624204 7.227972 46 C 10.882004 9.502480 10.449227 9.210264 8.803713 47 H 11.615635 10.240730 11.159121 9.877647 9.557510 48 H 11.291107 9.725982 10.644188 9.546004 8.939948 49 H 10.971025 9.815725 10.813351 9.520805 9.179602 16 17 18 19 20 16 C 0.000000 17 C 1.535733 0.000000 18 H 2.148157 1.091715 0.000000 19 H 2.131788 1.094737 1.760041 0.000000 20 C 1.540944 2.550874 3.472046 2.690972 0.000000 21 H 2.143096 2.860729 3.748374 2.572265 1.092055 22 H 2.214532 2.758193 3.806065 2.899676 1.087040 23 H 2.180810 3.491933 4.304422 3.732881 1.090521 24 C 1.529850 2.523265 2.643942 2.790649 2.483162 25 H 2.138440 2.780350 2.988943 2.601505 2.661883 26 H 2.176061 3.479280 3.655970 3.788927 2.736166 27 H 2.172667 2.731916 2.395734 3.123283 3.447213 28 O 2.374256 3.665584 3.979396 4.477913 2.885329 29 H 3.513898 4.498787 4.307559 5.386192 4.544293 30 C 3.592733 4.221169 3.788748 5.150694 4.883837 31 H 4.458867 4.952717 4.495563 5.956630 5.711299 32 O 2.590593 2.915715 2.492501 3.904070 4.016766 33 H 3.501862 2.153904 2.454853 2.500423 4.147171 34 C 4.370622 4.910392 4.269445 5.660710 5.719496 35 H 3.997409 4.643030 4.071022 5.230713 5.265649 36 H 4.757916 4.961881 4.130230 5.685421 6.222554 37 C 5.708427 6.393647 5.795825 7.150328 6.933721 38 H 5.703743 6.621756 6.184587 7.371175 6.748460 39 H 6.259966 6.849512 6.224465 7.700652 7.518225 40 C 6.748429 7.347632 6.653145 7.970208 7.983079 41 H 7.009426 7.386350 6.568377 7.991054 8.354914 42 H 6.518038 7.176245 6.531170 7.674664 7.670148 43 C 8.100815 8.794818 8.137303 9.444218 9.257273 44 H 8.095658 8.960024 8.416617 9.610841 9.117677 45 H 8.498234 9.130996 8.447190 9.866695 9.702717 46 C 9.220453 9.842893 9.128258 10.391938 10.381197 47 H 10.159971 10.837937 10.146264 11.412970 11.281424 48 H 9.459754 9.920180 9.115502 10.456580 10.715059 49 H 9.095641 9.760285 9.085340 10.212025 10.182922 21 22 23 24 25 21 H 0.000000 22 H 1.755193 0.000000 23 H 1.767517 1.771917 0.000000 24 C 2.601620 3.457405 2.790334 0.000000 25 H 2.311750 3.625142 3.105849 1.092558 0.000000 26 H 2.930009 3.785474 2.598283 1.090910 1.767606 27 H 3.610624 4.326583 3.794166 1.085977 1.771614 28 O 3.813490 3.410401 2.527955 2.858627 3.839537 29 H 5.302897 5.189654 4.320054 3.376360 4.454740 30 C 5.594655 5.480318 4.894742 3.474062 4.522420 31 H 6.510045 6.176869 5.706333 4.534042 5.587135 32 O 4.719829 4.497430 4.299451 2.859759 3.844750 33 H 4.511504 3.788829 5.114237 4.667263 4.887321 34 C 6.212452 6.475752 5.756897 3.724394 4.605944 35 H 5.601487 6.139002 5.300828 3.023536 3.783343 36 H 6.665594 6.914366 6.426054 4.185219 4.963375 37 C 7.453678 7.715138 6.790875 4.996180 5.866509 38 H 7.294504 7.556619 6.437120 4.982961 5.875410 39 H 8.139258 8.198608 7.390189 5.761319 6.695271 40 C 8.348967 8.844718 7.876906 5.790267 6.481357 41 H 8.694384 9.175736 8.382378 6.098449 6.740582 42 H 7.909715 8.607519 7.556031 5.369714 5.927530 43 C 9.657156 10.120786 9.034831 7.155442 7.860152 44 H 9.533550 9.998554 8.770469 7.144960 7.865933 45 H 10.195383 10.493930 9.493712 7.708823 8.496103 46 C 10.668092 11.293688 10.197484 8.136846 8.706020 47 H 11.597139 12.189686 11.034346 9.098511 9.690787 48 H 10.986122 11.600354 10.635883 8.405234 8.946959 49 H 10.368695 11.149487 9.989477 7.885800 8.344641 26 27 28 29 30 26 H 0.000000 27 H 1.776476 0.000000 28 O 2.554602 3.256118 0.000000 29 H 3.073837 3.141114 1.991227 0.000000 30 C 3.488087 2.941176 2.696767 1.108962 0.000000 31 H 4.551025 4.004249 3.326981 1.765604 1.104340 32 O 3.257716 2.404889 2.533506 2.033276 1.387839 33 H 5.588973 4.741616 5.174292 5.992029 5.547237 34 C 3.721144 2.896773 3.879833 2.168735 1.536672 35 H 2.973359 2.195618 3.831966 2.486152 2.164618 36 H 4.425431 3.203313 4.649488 3.070508 2.158788 37 C 4.739442 4.268570 4.749963 2.811402 2.548907 38 H 4.499011 4.457775 4.411938 2.582019 2.772690 39 H 5.564777 5.030461 5.137339 3.148134 2.768851 40 C 5.555497 4.970551 6.079174 4.234024 3.927533 41 H 6.051042 5.156068 6.602188 4.763816 4.214764 42 H 5.088631 4.599562 6.055325 4.410509 4.217605 43 C 6.787061 6.411964 7.147140 5.266422 5.115075 44 H 6.620342 6.538124 6.924797 5.145021 5.227416 45 H 7.387016 6.941947 7.410712 5.454189 5.228326 46 C 7.805066 7.352144 8.482836 6.653758 6.450320 47 H 8.701042 8.352668 9.264093 7.424789 7.291365 48 H 8.208932 7.526357 8.906773 7.043525 6.672427 49 H 7.519751 7.151138 8.502662 6.804178 6.670606 31 32 33 34 35 31 H 0.000000 32 O 2.053848 0.000000 33 H 5.949183 4.165917 0.000000 34 C 2.170209 2.443509 6.399757 0.000000 35 H 3.072614 2.730831 6.388106 1.094457 0.000000 36 H 2.549294 2.670551 6.225641 1.096494 1.759336 37 C 2.732879 3.788645 7.870413 1.533447 2.161757 38 H 3.025850 4.083330 8.221104 2.160975 2.512009 39 H 2.494795 4.044210 8.096815 2.162092 3.065771 40 C 4.179786 5.003918 8.886570 2.563108 2.795636 41 H 4.394728 5.123748 8.767755 2.788479 3.114857 42 H 4.716738 5.155132 8.883260 2.787828 2.571991 43 C 5.180884 6.326506 10.322982 3.937843 4.227024 44 H 5.337949 6.504661 10.590347 4.219759 4.415023 45 H 5.059727 6.482579 10.495913 4.222358 4.752933 46 C 6.586113 7.562947 11.402071 5.122721 5.244975 47 H 7.343081 8.472485 12.391595 6.050989 6.221959 48 H 6.764865 7.688688 11.357984 5.284760 5.468377 49 H 6.976048 7.706155 11.444408 5.281372 5.173646 36 37 38 39 40 36 H 0.000000 37 C 2.162362 0.000000 38 H 3.066190 1.097804 0.000000 39 H 2.512652 1.097642 1.755455 0.000000 40 C 2.796380 1.533040 2.158725 2.158182 0.000000 41 H 2.572616 2.159962 3.063629 2.510393 1.097875 42 H 3.115741 2.159819 2.510588 3.063064 1.097813 43 C 4.227733 2.566222 2.790604 2.789911 1.533094 44 H 4.751717 2.788692 2.563278 3.104867 2.157951 45 H 4.416476 2.791717 3.109969 2.565895 2.158272 46 C 5.247215 3.934846 4.218024 4.219219 2.559633 47 H 6.224323 4.743616 4.896899 4.898294 3.510668 48 H 5.178988 4.258699 4.779804 4.445057 2.827994 49 H 5.468342 4.255784 4.440270 4.778251 2.826568 41 42 43 44 45 41 H 0.000000 42 H 1.755403 0.000000 43 C 2.158601 2.158417 0.000000 44 H 3.061778 2.509949 1.096919 0.000000 45 H 2.508345 3.061841 1.096888 1.753938 0.000000 46 C 2.783702 2.780783 1.531694 2.160189 2.160268 47 H 3.788171 3.785352 2.183350 2.501911 2.502769 48 H 2.606378 3.142474 2.180270 3.077901 2.524468 49 H 3.144883 2.601680 2.180103 2.524948 3.077851 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094839 1.767181 0.000000 49 H 1.094827 1.767239 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8257894 0.1658652 0.1565618 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13378 -19.10542 -14.47982 -10.23139 -10.23122 Alpha occ. eigenvalues -- -10.19602 -10.16938 -10.16922 -10.16904 -10.16522 Alpha occ. eigenvalues -- -10.16519 -10.16186 -10.16111 -10.16008 -10.15912 Alpha occ. eigenvalues -- -10.15850 -10.15762 -10.15543 -1.13902 -0.97313 Alpha occ. eigenvalues -- -0.86734 -0.82473 -0.80289 -0.77000 -0.75923 Alpha occ. eigenvalues -- -0.72954 -0.70042 -0.69041 -0.68965 -0.68603 Alpha occ. eigenvalues -- -0.61902 -0.60774 -0.60172 -0.57764 -0.57556 Alpha occ. eigenvalues -- -0.53190 -0.50941 -0.50006 -0.49477 -0.47842 Alpha occ. eigenvalues -- -0.47494 -0.45634 -0.44614 -0.43563 -0.43246 Alpha occ. eigenvalues -- -0.42892 -0.42180 -0.41782 -0.41306 -0.40272 Alpha occ. eigenvalues -- -0.39778 -0.39414 -0.39103 -0.38554 -0.37979 Alpha occ. eigenvalues -- -0.37851 -0.37307 -0.36214 -0.35389 -0.35288 Alpha occ. eigenvalues -- -0.34394 -0.34118 -0.33428 -0.33042 -0.32795 Alpha occ. eigenvalues -- -0.32353 -0.32149 -0.31996 -0.31447 -0.26724 Alpha occ. eigenvalues -- -0.26650 -0.24451 Alpha virt. eigenvalues -- -0.05517 0.00327 0.01042 0.01169 0.01694 Alpha virt. eigenvalues -- 0.02064 0.02460 0.02904 0.03183 0.03699 Alpha virt. eigenvalues -- 0.04120 0.04247 0.04851 0.05318 0.05639 Alpha virt. eigenvalues -- 0.06283 0.06418 0.06792 0.06876 0.07310 Alpha virt. eigenvalues -- 0.07558 0.07614 0.08043 0.08993 0.09124 Alpha virt. eigenvalues -- 0.09538 0.09664 0.10012 0.10304 0.10643 Alpha virt. eigenvalues -- 0.10876 0.11243 0.11459 0.12017 0.12142 Alpha virt. eigenvalues -- 0.12467 0.12811 0.13161 0.13567 0.14130 Alpha virt. eigenvalues -- 0.14797 0.15356 0.15443 0.15808 0.15867 Alpha virt. eigenvalues -- 0.16018 0.16143 0.16474 0.16839 0.17009 Alpha virt. eigenvalues -- 0.17233 0.17848 0.18217 0.18624 0.18897 Alpha virt. eigenvalues -- 0.18984 0.19238 0.19474 0.19723 0.19983 Alpha virt. eigenvalues -- 0.20317 0.20541 0.20748 0.20919 0.21221 Alpha virt. eigenvalues -- 0.21310 0.21776 0.22324 0.22837 0.22927 Alpha virt. eigenvalues -- 0.23103 0.23321 0.23599 0.23935 0.24044 Alpha virt. eigenvalues -- 0.24276 0.24796 0.25234 0.25499 0.25787 Alpha virt. eigenvalues -- 0.25925 0.26368 0.26554 0.26741 0.27082 Alpha virt. eigenvalues -- 0.27481 0.27665 0.28141 0.28561 0.28674 Alpha virt. eigenvalues -- 0.28887 0.29487 0.29792 0.30182 0.30482 Alpha virt. eigenvalues -- 0.30812 0.31546 0.31701 0.31986 0.32370 Alpha virt. eigenvalues -- 0.33034 0.33568 0.33730 0.34215 0.34583 Alpha virt. eigenvalues -- 0.35478 0.35817 0.36240 0.36430 0.36727 Alpha virt. eigenvalues -- 0.37961 0.38817 0.39727 0.40210 0.41113 Alpha virt. eigenvalues -- 0.41613 0.42202 0.42794 0.43202 0.43571 Alpha virt. eigenvalues -- 0.45075 0.45948 0.46780 0.47557 0.48002 Alpha virt. eigenvalues -- 0.48595 0.49575 0.49970 0.51647 0.52595 Alpha virt. eigenvalues -- 0.52748 0.52955 0.53357 0.54197 0.54491 Alpha virt. eigenvalues -- 0.55725 0.56327 0.56810 0.57287 0.58043 Alpha virt. eigenvalues -- 0.58658 0.59386 0.59648 0.59902 0.60943 Alpha virt. eigenvalues -- 0.61013 0.61474 0.62088 0.62873 0.63015 Alpha virt. eigenvalues -- 0.63254 0.63926 0.64041 0.64818 0.65621 Alpha virt. eigenvalues -- 0.65853 0.66353 0.66396 0.67134 0.67478 Alpha virt. eigenvalues -- 0.67788 0.68162 0.68616 0.68775 0.69197 Alpha virt. eigenvalues -- 0.69563 0.70054 0.70379 0.71080 0.71638 Alpha virt. eigenvalues -- 0.71905 0.72433 0.72718 0.73117 0.73696 Alpha virt. eigenvalues -- 0.74400 0.74941 0.75076 0.75810 0.76128 Alpha virt. eigenvalues -- 0.76588 0.76734 0.77008 0.77883 0.78321 Alpha virt. eigenvalues -- 0.78675 0.79192 0.80181 0.80815 0.81423 Alpha virt. eigenvalues -- 0.81958 0.83096 0.84393 0.85426 0.86201 Alpha virt. eigenvalues -- 0.87059 0.89443 0.92179 0.93674 0.95027 Alpha virt. eigenvalues -- 0.95463 0.96470 0.97613 0.98392 0.99223 Alpha virt. eigenvalues -- 1.00369 1.02248 1.02447 1.04034 1.05343 Alpha virt. eigenvalues -- 1.07429 1.08366 1.08512 1.10024 1.13495 Alpha virt. eigenvalues -- 1.14913 1.17130 1.18732 1.19823 1.20138 Alpha virt. eigenvalues -- 1.21275 1.22972 1.23484 1.25192 1.25610 Alpha virt. eigenvalues -- 1.26473 1.26857 1.27787 1.28558 1.29396 Alpha virt. eigenvalues -- 1.30709 1.31839 1.32529 1.34221 1.36584 Alpha virt. eigenvalues -- 1.37193 1.37247 1.38192 1.40588 1.44184 Alpha virt. eigenvalues -- 1.44887 1.45524 1.46437 1.46734 1.47430 Alpha virt. eigenvalues -- 1.48536 1.49318 1.49908 1.50570 1.51387 Alpha virt. eigenvalues -- 1.52424 1.53158 1.53520 1.54022 1.54475 Alpha virt. eigenvalues -- 1.55131 1.55699 1.56165 1.56754 1.57817 Alpha virt. eigenvalues -- 1.58194 1.58393 1.58845 1.59712 1.60073 Alpha virt. eigenvalues -- 1.60438 1.61174 1.61747 1.62205 1.62953 Alpha virt. eigenvalues -- 1.64053 1.64609 1.65020 1.65143 1.66191 Alpha virt. eigenvalues -- 1.66562 1.67541 1.68076 1.68257 1.69316 Alpha virt. eigenvalues -- 1.69896 1.70593 1.71160 1.71732 1.72959 Alpha virt. eigenvalues -- 1.73652 1.74264 1.74488 1.74936 1.75251 Alpha virt. eigenvalues -- 1.76148 1.76561 1.76667 1.77313 1.78208 Alpha virt. eigenvalues -- 1.78674 1.79476 1.80015 1.80526 1.81705 Alpha virt. eigenvalues -- 1.81958 1.82686 1.84088 1.84670 1.85768 Alpha virt. eigenvalues -- 1.86336 1.88206 1.88611 1.89241 1.90097 Alpha virt. eigenvalues -- 1.91100 1.91622 1.92854 1.93082 1.94580 Alpha virt. eigenvalues -- 1.95433 1.96679 1.97021 1.99454 2.00144 Alpha virt. eigenvalues -- 2.01730 2.03337 2.05348 2.06239 2.07101 Alpha virt. eigenvalues -- 2.09160 2.09712 2.10245 2.11280 2.12367 Alpha virt. eigenvalues -- 2.12545 2.15159 2.15945 2.17660 2.17950 Alpha virt. eigenvalues -- 2.18397 2.20004 2.20515 2.21446 2.22322 Alpha virt. eigenvalues -- 2.23090 2.24185 2.24984 2.26325 2.27591 Alpha virt. eigenvalues -- 2.28787 2.30891 2.31632 2.32600 2.32983 Alpha virt. eigenvalues -- 2.34825 2.35143 2.39009 2.39289 2.39582 Alpha virt. eigenvalues -- 2.40462 2.40713 2.40796 2.41606 2.44897 Alpha virt. eigenvalues -- 2.45338 2.46118 2.47669 2.48930 2.49125 Alpha virt. eigenvalues -- 2.49904 2.51536 2.51881 2.51996 2.52956 Alpha virt. eigenvalues -- 2.53208 2.53630 2.54187 2.54581 2.54869 Alpha virt. eigenvalues -- 2.55897 2.56365 2.56509 2.57247 2.57792 Alpha virt. eigenvalues -- 2.58394 2.58664 2.61254 2.61707 2.61995 Alpha virt. eigenvalues -- 2.63190 2.63628 2.64105 2.64923 2.65421 Alpha virt. eigenvalues -- 2.66620 2.67303 2.67411 2.68628 2.69706 Alpha virt. eigenvalues -- 2.70814 2.71086 2.71721 2.73620 2.74250 Alpha virt. eigenvalues -- 2.75847 2.75929 2.76618 2.77063 2.78168 Alpha virt. eigenvalues -- 2.78958 2.79496 2.80378 2.80929 2.82008 Alpha virt. eigenvalues -- 2.84907 2.85512 2.86019 2.86710 2.88261 Alpha virt. eigenvalues -- 2.89362 2.91097 2.91703 2.91966 2.93756 Alpha virt. eigenvalues -- 2.94043 2.94442 2.96378 2.98094 3.00614 Alpha virt. eigenvalues -- 3.01488 3.02744 3.06458 3.07800 3.08696 Alpha virt. eigenvalues -- 3.11464 3.13000 3.14130 3.15691 3.17141 Alpha virt. eigenvalues -- 3.18286 3.20881 3.24642 3.27748 3.28834 Alpha virt. eigenvalues -- 3.30162 3.31364 3.36554 3.37286 3.40315 Alpha virt. eigenvalues -- 3.42268 3.43640 3.45234 3.50917 3.52705 Alpha virt. eigenvalues -- 3.73354 3.75143 3.77844 3.78459 3.79220 Alpha virt. eigenvalues -- 3.79459 3.79818 3.81107 3.81199 3.81410 Alpha virt. eigenvalues -- 3.82152 3.82715 3.83021 3.84652 3.85151 Alpha virt. eigenvalues -- 3.85969 3.87292 3.88060 3.88367 3.88797 Alpha virt. eigenvalues -- 3.90502 4.06868 4.09625 4.13391 4.17138 Alpha virt. eigenvalues -- 4.17445 4.19623 4.23701 4.26432 4.31150 Alpha virt. eigenvalues -- 4.33355 4.35091 4.37146 4.39381 4.64442 Alpha virt. eigenvalues -- 4.66870 5.20705 5.22702 5.26325 5.29059 Alpha virt. eigenvalues -- 5.74156 5.98827 23.76806 23.81732 23.87554 Alpha virt. eigenvalues -- 23.88893 23.90580 23.91245 23.92654 23.94914 Alpha virt. eigenvalues -- 23.97483 23.97686 23.99800 23.99936 24.02087 Alpha virt. eigenvalues -- 24.02983 24.07479 35.49602 50.00474 50.04195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 10.241665 -1.124515 -0.034217 -0.037788 0.027998 -0.038627 2 C -1.124515 10.473652 -2.111785 0.008820 -0.059534 0.226435 3 C -0.034217 -2.111785 8.582661 0.419974 0.400077 -0.411495 4 H -0.037788 0.008820 0.419974 0.502100 -0.028652 -0.047142 5 H 0.027998 -0.059534 0.400077 -0.028652 0.521625 -0.026886 6 C -0.038627 0.226435 -0.411495 -0.047142 -0.026886 5.958343 7 H -0.017287 0.006666 -0.032698 0.005739 -0.007073 0.467611 8 C 0.052993 -0.420544 -0.557964 -0.003271 -0.000184 0.111762 9 H 0.033286 -0.090139 -0.021916 0.000241 0.001950 0.012811 10 H 0.006240 -0.000989 0.002869 -0.000240 -0.000734 -0.000862 11 H -0.041633 0.041862 0.020250 -0.000363 -0.000031 -0.003187 12 C 0.017452 -0.319920 -0.122464 0.004315 -0.009215 -0.119366 13 H 0.037042 -0.141284 0.012647 0.000437 0.000976 -0.000143 14 H -0.076660 0.067158 0.010835 -0.000020 -0.000498 -0.003382 15 H -0.041089 0.005262 -0.016199 0.004682 0.000043 0.003745 16 C -1.469635 -1.376030 0.666277 -0.030871 -0.009104 0.338103 17 C -0.120059 0.695830 -1.071071 0.034610 0.028973 -0.337248 18 H -0.039526 -0.030991 0.031611 0.001749 -0.000195 -0.053278 19 H 0.028724 -0.009833 0.028933 -0.000224 -0.000364 -0.022691 20 C 0.285628 -0.035676 0.299476 -0.008048 0.001373 0.032031 21 H 0.033334 -0.001013 -0.003537 0.000016 -0.000003 0.014374 22 H 0.007076 0.039264 -0.008967 -0.000145 0.000081 -0.005970 23 H -0.042397 -0.031570 0.000241 0.000025 0.000011 -0.002896 24 C -0.128092 0.130629 0.031419 0.006558 -0.000010 -0.076442 25 H 0.041187 -0.000410 0.004056 0.000008 -0.000002 -0.004745 26 H -0.088910 -0.002992 -0.003244 0.000004 -0.000002 -0.001691 27 H -0.034733 0.001242 0.005877 0.000002 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-0.002760 -0.000893 0.004368 42 H -0.000052 -0.000077 0.000000 -0.021853 0.004515 -0.000807 43 C 0.005126 0.001216 0.000000 -0.080720 0.003355 -0.001172 44 H 0.000013 -0.000001 0.000000 0.002056 0.000021 -0.000019 45 H -0.000038 -0.000002 0.000000 0.000493 -0.000017 0.000035 46 C 0.000097 -0.000232 0.000000 -0.068302 0.000449 0.000235 47 H 0.000000 0.000000 0.000000 0.001233 0.000001 0.000001 48 H 0.000000 0.000000 0.000000 -0.000542 0.000002 -0.000021 49 H 0.000000 0.000000 0.000000 -0.000150 -0.000016 0.000004 37 38 39 40 41 42 1 N 0.157394 0.000080 -0.000157 0.025482 -0.000015 -0.000059 2 C 0.027698 -0.001012 0.000532 0.001423 -0.000039 0.000001 3 C -0.003696 0.000242 -0.000136 -0.001825 0.000020 -0.000013 4 H 0.000487 0.000000 0.000000 -0.000070 0.000000 0.000000 5 H -0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 6 C 0.005117 -0.000016 -0.000003 -0.001765 -0.000001 0.000010 7 H -0.000009 0.000000 0.000000 0.000002 0.000000 0.000000 8 C -0.009133 -0.000056 -0.000003 -0.000446 -0.000001 0.000004 9 H 0.000006 0.000000 0.000000 0.000001 0.000000 0.000000 10 H 0.000056 0.000000 0.000000 -0.000001 0.000000 0.000000 11 H 0.000081 0.000000 0.000000 -0.000001 0.000000 0.000000 12 C -0.026506 0.000049 0.000192 0.003049 -0.000013 0.000020 13 H 0.000619 0.000000 0.000000 -0.000021 0.000000 0.000000 14 H -0.005311 0.000007 -0.000003 -0.000138 0.000000 0.000000 15 H 0.000175 0.000012 -0.000047 -0.000369 0.000000 0.000000 16 C -0.028385 -0.000899 0.000051 -0.005691 -0.000030 0.000340 17 C -0.026154 -0.000324 0.000187 0.004606 -0.000093 0.000067 18 H -0.000542 0.000001 -0.000001 0.000193 0.000000 0.000000 19 H 0.000002 0.000000 0.000000 -0.000005 0.000000 0.000000 20 C 0.023198 0.000140 -0.000049 -0.000870 0.000006 -0.000021 21 H 0.000031 0.000000 0.000000 -0.000004 0.000000 0.000000 22 H 0.000051 0.000000 0.000000 0.000010 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000014 0.000000 0.000000 24 C -0.011732 0.002196 -0.001016 -0.002896 0.000307 -0.000487 25 H 0.000693 -0.000003 0.000001 0.000143 0.000000 0.000001 26 H -0.004084 -0.000022 0.000003 -0.001517 -0.000001 0.000006 27 H 0.003439 -0.000015 0.000005 0.001139 0.000011 -0.000036 28 O -0.043535 -0.000658 0.000133 -0.006713 -0.000005 0.000021 29 H -0.053741 0.005307 -0.001524 -0.007534 0.000019 -0.000025 30 C -0.051561 0.004546 -0.000491 -0.257296 0.002871 0.006314 31 H 0.069388 -0.000710 0.004843 0.008777 0.000025 -0.000052 32 O -0.000112 -0.000070 -0.000328 -0.009598 -0.000027 -0.000077 33 H 0.000043 0.000000 0.000000 0.000001 0.000000 0.000000 34 C -0.919133 -0.095752 -0.106553 0.281252 -0.002760 -0.021853 35 H -0.062532 -0.007977 0.008880 0.004191 -0.000893 0.004515 36 H -0.088457 0.008636 -0.008024 0.001301 0.004368 -0.000807 37 C 6.847985 0.513910 0.483860 -0.709174 -0.074800 -0.083963 38 H 0.513910 0.567361 -0.043098 -0.099220 0.008811 -0.008393 39 H 0.483860 -0.043098 0.569776 -0.060077 -0.008868 0.008796 40 C -0.709174 -0.099220 -0.060077 6.382971 0.473865 0.494511 41 H -0.074800 0.008811 -0.008868 0.473865 0.573234 -0.044032 42 H -0.083963 -0.008393 0.008796 0.494511 -0.044032 0.573906 43 C 0.303292 -0.000849 0.002692 -0.234894 -0.078871 -0.079043 44 H -0.006415 0.004301 -0.001063 -0.052576 0.008906 -0.009239 45 H -0.001806 -0.001011 0.004265 -0.054100 -0.009213 0.008982 46 C -0.099802 0.001804 0.003817 0.114365 0.002376 0.006932 47 H 0.005736 -0.000017 -0.000012 0.040693 0.000000 0.000000 48 H -0.003633 0.000000 -0.000009 -0.027366 0.004448 -0.001092 49 H -0.000813 -0.000010 0.000001 -0.028965 -0.001072 0.004569 43 44 45 46 47 48 1 N 0.002699 0.000008 -0.000001 0.000362 0.000000 0.000000 2 C 0.000611 0.000006 -0.000003 -0.000014 0.000000 0.000000 3 C 0.000285 -0.000001 0.000000 -0.000005 0.000000 0.000000 4 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000062 0.000000 0.000000 -0.000003 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000290 0.000000 0.000000 0.000007 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000328 -0.000004 0.000004 -0.000034 0.000000 0.000000 13 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000031 0.000000 0.000000 -0.000001 0.000000 0.000000 15 H -0.000084 0.000000 0.000000 0.000001 0.000000 0.000000 16 C -0.001208 0.000000 -0.000002 0.000018 0.000000 0.000001 17 C -0.000183 -0.000002 0.000002 -0.000010 0.000000 0.000000 18 H -0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000678 0.000000 0.000000 0.000001 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C -0.001188 0.000010 0.000004 -0.000040 0.000000 -0.000003 25 H 0.000011 0.000000 0.000000 0.000002 0.000000 0.000000 26 H -0.000045 0.000000 0.000000 -0.000015 0.000000 0.000000 27 H 0.000202 0.000000 0.000000 -0.000013 0.000000 0.000000 28 O -0.000856 -0.000001 0.000000 -0.000064 0.000000 0.000000 29 H -0.000273 -0.000019 0.000005 -0.000114 0.000000 0.000000 30 C -0.197085 0.000363 0.002606 0.003992 0.000144 -0.000582 31 H 0.005126 0.000013 -0.000038 0.000097 0.000000 0.000000 32 O 0.001216 -0.000001 -0.000002 -0.000232 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 C -0.080720 0.002056 0.000493 -0.068302 0.001233 -0.000542 35 H 0.003355 0.000021 -0.000017 0.000449 0.000001 0.000002 36 H -0.001172 -0.000019 0.000035 0.000235 0.000001 -0.000021 37 C 0.303292 -0.006415 -0.001806 -0.099802 0.005736 -0.003633 38 H -0.000849 0.004301 -0.001011 0.001804 -0.000017 0.000000 39 H 0.002692 -0.001063 0.004265 0.003817 -0.000012 -0.000009 40 C -0.234894 -0.052576 -0.054100 0.114365 0.040693 -0.027366 41 H -0.078871 0.008906 -0.009213 0.002376 0.000000 0.004448 42 H -0.079043 -0.009239 0.008982 0.006932 0.000000 -0.001092 43 C 5.775870 0.437592 0.433359 0.047337 -0.074084 -0.017425 44 H 0.437592 0.576043 -0.041100 -0.051372 -0.005032 0.008411 45 H 0.433359 -0.041100 0.575959 -0.050833 -0.005050 -0.008500 46 C 0.047337 -0.051372 -0.050833 5.490917 0.401249 0.413981 47 H -0.074084 -0.005032 -0.005050 0.401249 0.549663 -0.027071 48 H -0.017425 0.008411 -0.008500 0.413981 -0.027071 0.558988 49 H -0.017952 -0.008494 0.008382 0.412562 -0.027104 -0.035027 49 1 N 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.000002 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000008 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.000000 29 H 0.000000 30 C -0.000222 31 H 0.000000 32 O 0.000000 33 H 0.000000 34 C -0.000150 35 H -0.000016 36 H 0.000004 37 C -0.000813 38 H -0.000010 39 H 0.000001 40 C -0.028965 41 H -0.001072 42 H 0.004569 43 C -0.017952 44 H -0.008494 45 H 0.008382 46 C 0.412562 47 H -0.027104 48 H -0.035027 49 H 0.558876 Mulliken atomic charges: 1 1 N 0.572412 2 C -0.063394 3 C -0.217211 4 H 0.168847 5 H 0.164103 6 C -0.484423 7 H 0.157124 8 C -0.495658 9 H 0.166547 10 H 0.143800 11 H 0.173069 12 C -0.491942 13 H 0.162480 14 H 0.169341 15 H 0.159744 16 C -0.080430 17 C -0.226775 18 H 0.172902 19 H 0.164014 20 C -0.503981 21 H 0.167475 22 H 0.142974 23 H 0.174288 24 C -0.509923 25 H 0.161996 26 H 0.168997 27 H 0.159428 28 O -0.129692 29 H 0.171436 30 C -0.405307 31 H 0.121714 32 O -0.315966 33 H 0.165609 34 C -0.161605 35 H 0.142676 36 H 0.142236 37 C -0.128222 38 H 0.142708 39 H 0.143431 40 C -0.274854 41 H 0.141467 42 H 0.140198 43 C -0.227684 44 H 0.137605 45 H 0.137581 46 C -0.629653 47 H 0.139650 48 H 0.135440 49 H 0.135429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.572412 2 C -0.063394 3 C 0.115739 6 C -0.161690 8 C -0.012242 12 C -0.000378 16 C -0.080430 17 C 0.110141 20 C -0.019243 24 C -0.019501 28 O -0.129692 30 C -0.112157 32 O -0.315966 34 C 0.123307 37 C 0.157917 40 C 0.006811 43 C 0.047501 46 C -0.219135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8034.1512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3204 Y= 0.7800 Z= -1.0694 Tot= 3.5745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1717 YY= -112.0661 ZZ= -119.7119 XY= 0.4266 XZ= -4.7767 YZ= -2.4711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8115 YY= -0.0828 ZZ= -7.7287 XY= 0.4266 XZ= -4.7767 YZ= -2.4711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.5029 YYY= -63.6028 ZZZ= -335.1336 XYY= -28.3675 XXY= -27.5024 XXZ= -127.0514 XZZ= -42.4334 YZZ= -27.1564 YYZ= -117.1948 XYZ= 2.8111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6194.1547 YYYY= -1326.2685 ZZZZ= -3596.8182 XXXY= 121.3200 XXXZ= 1630.1648 YYYX= 120.4195 YYYZ= -116.4423 ZZZX= 1620.5747 ZZZY= -132.0900 XXYY= -1243.1861 XXZZ= -1688.3479 YYZZ= -835.7165 XXYZ= -52.7252 YYXZ= 530.9050 ZZXY= 67.1373 N-N= 1.508934535223D+03 E-N=-4.868654349891D+03 KE= 7.918491423886D+02 1\1\GINC-NODE-SW-077\FOpt\RB3LYP\6-311+G(d,p)\C15H31N1O2\APB46\26-Feb- 2016\0\\# opt freq rb3lyp/6-311+g(d,p) scrf=(cpcm,solvent=water) geom= (nocrowd) NoSymm\\FM182s\\0,1\N,1.4560575952,-0.0242092044,-0.33486150 71\C,2.590547962,-1.11740359,-0.3262538615\C,3.7697084489,-0.634177997 2,0.5316736066\H,3.4749643491,-0.6849671502,1.5814837511\H,4.586343851 2,-1.3491769177,0.3884942754\C,4.2418273789,0.7848566141,0.2105277149\ H,4.66242828,0.8365226884,-0.7984410495\C,3.0062654299,-1.3842140661,- 1.7855373042\H,3.621087145,-2.28662878,-1.7980594681\H,3.5965451397,-0 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800632\C,-1.1014730754,0.3810009046,2.5017898406\H,-1.2254161044,1.354 9513437,2.018164034\H,-0.5951333634,0.5629933641,3.4571946893\C,-2.478 3250845,-0.2415568561,2.7628624895\H,-2.9784897999,-0.4314296885,1.804 2401244\H,-2.3507763488,-1.2214592453,3.2407119126\C,-3.3847627348,0.6 305058988,3.639268557\H,-2.8861663976,0.8209298283,4.5986798449\H,-3.5 145574422,1.6108293546,3.1624963279\C,-4.7632504311,0.0135137694,3.902 8414254\H,-5.2604137942,-0.1791964172,2.9442371422\H,-4.6344388545,-0. 964688749,4.3821025643\C,-5.6633024306,0.8936818009,4.775365473\H,-6.6 379657764,0.4263869157,4.9430309847\H,-5.2083629723,1.0748807166,5.754 5846257\H,-5.8373775832,1.8673250259,4.3059363162\\Version=EM64L-G09Re vA.02\HF=-795.6034212\RMSD=3.032e-09\RMSF=5.415e-06\Dipole=1.3063472,0 .3068726,-0.4207219\Quadrupole=5.8076586,-0.0615914,-5.7460672,0.31717 7,-3.551332,-1.8372064\PG=C01 [X(C15H31N1O2)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 1 days 8 hours 14 minutes 39.1 seconds. File lengths (MBytes): RWF= 330 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 10:01:05 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=1,15=1,40=1/2; 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------ FM182s ------ Redundant internal coordinates taken from checkpoint file: FM182s.chk Charge = 0 Multiplicity = 1 N,0,1.4560575952,-0.0242092044,-0.3348615071 C,0,2.590547962,-1.11740359,-0.3262538615 C,0,3.7697084489,-0.6341779972,0.5316736066 H,0,3.4749643491,-0.6849671502,1.5814837511 H,0,4.5863438512,-1.3491769177,0.3884942754 C,0,4.2418273789,0.7848566141,0.2105277149 H,0,4.66242828,0.8365226884,-0.7984410495 C,0,3.0062654299,-1.3842140661,-1.7855373042 H,0,3.621087145,-2.28662878,-1.7980594681 H,0,3.5965451397,-0.5838187329,-2.2243901768 H,0,2.1306552765,-1.561199246,-2.411135439 C,0,2.0055749512,-2.4129544007,0.241978633 H,0,2.7560209622,-3.1994541604,0.1334288643 H,0,1.1146499629,-2.7173385494,-0.3088117196 H,0,1.7615878792,-2.3118377121,1.296714941 C,0,1.8720866242,1.4844261758,-0.5053240977 C,0,3.0952647497,1.7844429683,0.3734819545 H,0,2.7763052987,1.8005716251,1.4174394317 H,0,3.4318053038,2.7953208498,0.1218550564 C,0,2.1581461261,1.7355341953,-1.9985162462 H,0,2.2221460676,2.8153958012,-2.1481383073 H,0,3.0951439585,1.3051974779,-2.3427571878 H,0,1.3453524945,1.3542339503,-2.6175583997 C,0,0.6843651895,2.3592572034,-0.0998237896 H,0,0.9395289609,3.3994435998,-0.315662522 H,0,-0.2074266344,2.1029575649,-0.6734991202 H,0,0.4705886483,2.2637339271,0.9606106941 O,0,0.4406608011,-0.3486312657,-0.982828882 H,0,-0.6868060156,-0.6379116517,0.6327579892 C,0,-0.2127552031,-0.5179960899,1.6280931341 H,0,-0.1716564776,-1.5309185597,2.0661168163 O,0,1.0678802194,-0.0140515388,1.448899801 H,0,5.0551654698,1.0555950048,0.8900800632 C,0,-1.1014730754,0.3810009046,2.5017898406 H,0,-1.2254161044,1.3549513437,2.018164034 H,0,-0.5951333634,0.5629933641,3.4571946893 C,0,-2.4783250845,-0.2415568561,2.7628624895 H,0,-2.9784897999,-0.4314296885,1.8042401244 H,0,-2.3507763488,-1.2214592453,3.2407119126 C,0,-3.3847627348,0.6305058988,3.639268557 H,0,-2.8861663976,0.8209298283,4.5986798449 H,0,-3.5145574422,1.6108293546,3.1624963279 C,0,-4.7632504311,0.0135137694,3.9028414254 H,0,-5.2604137942,-0.1791964172,2.9442371422 H,0,-4.6344388545,-0.964688749,4.3821025643 C,0,-5.6633024306,0.8936818009,4.775365473 H,0,-6.6379657764,0.4263869157,4.9430309847 H,0,-5.2083629723,1.0748807166,5.7545846257 H,0,-5.8373775832,1.8673250259,4.3059363162 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5755 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5742 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.2475 calculate D2E/DX2 analytically ! ! R4 R(1,29) 2.43 calculate D2E/DX2 analytically ! ! R5 R(1,30) 2.6233 calculate D2E/DX2 analytically ! ! R6 R(1,32) 1.8255 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.5362 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.5406 calculate D2E/DX2 analytically ! ! R9 R(2,12) 1.5309 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(3,6) 1.5296 calculate D2E/DX2 analytically ! ! R13 R(4,32) 2.5024 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(6,17) 1.5298 calculate D2E/DX2 analytically ! ! R16 R(6,33) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.092 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.087 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0906 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0908 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0873 calculate D2E/DX2 analytically ! ! R23 R(15,30) 2.6881 calculate D2E/DX2 analytically ! ! R24 R(15,32) 2.405 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.5357 calculate D2E/DX2 analytically ! ! R26 R(16,20) 1.5409 calculate D2E/DX2 analytically ! ! R27 R(16,24) 1.5299 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.0917 calculate D2E/DX2 analytically ! ! R29 R(17,19) 1.0947 calculate D2E/DX2 analytically ! ! R30 R(18,32) 2.4925 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.0921 calculate D2E/DX2 analytically ! ! R32 R(20,22) 1.087 calculate D2E/DX2 analytically ! ! R33 R(20,23) 1.0905 calculate D2E/DX2 analytically ! ! R34 R(24,25) 1.0926 calculate D2E/DX2 analytically ! ! R35 R(24,26) 1.0909 calculate D2E/DX2 analytically ! ! R36 R(24,27) 1.086 calculate D2E/DX2 analytically ! ! R37 R(27,32) 2.4049 calculate D2E/DX2 analytically ! ! R38 R(28,29) 1.9912 calculate D2E/DX2 analytically ! ! R39 R(28,30) 2.6968 calculate D2E/DX2 analytically ! ! R40 R(28,32) 2.5335 calculate D2E/DX2 analytically ! ! R41 R(29,30) 1.109 calculate D2E/DX2 analytically ! ! R42 R(30,31) 1.1043 calculate D2E/DX2 analytically ! ! R43 R(30,32) 1.3878 calculate D2E/DX2 analytically ! ! R44 R(30,34) 1.5367 calculate D2E/DX2 analytically ! ! R45 R(34,35) 1.0945 calculate D2E/DX2 analytically ! ! R46 R(34,36) 1.0965 calculate D2E/DX2 analytically ! ! R47 R(34,37) 1.5334 calculate D2E/DX2 analytically ! ! R48 R(37,38) 1.0978 calculate D2E/DX2 analytically ! ! R49 R(37,39) 1.0976 calculate D2E/DX2 analytically ! ! R50 R(37,40) 1.533 calculate D2E/DX2 analytically ! ! R51 R(40,41) 1.0979 calculate D2E/DX2 analytically ! ! R52 R(40,42) 1.0978 calculate D2E/DX2 analytically ! ! R53 R(40,43) 1.5331 calculate D2E/DX2 analytically ! ! R54 R(43,44) 1.0969 calculate D2E/DX2 analytically ! ! R55 R(43,45) 1.0969 calculate D2E/DX2 analytically ! ! R56 R(43,46) 1.5317 calculate D2E/DX2 analytically ! ! R57 R(46,47) 1.0938 calculate D2E/DX2 analytically ! ! R58 R(46,48) 1.0948 calculate D2E/DX2 analytically ! ! R59 R(46,49) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 118.3761 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 114.1114 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 117.2313 calculate D2E/DX2 analytically ! ! A4 A(2,1,30) 108.8673 calculate D2E/DX2 analytically ! ! A5 A(2,1,32) 98.7219 calculate D2E/DX2 analytically ! ! A6 A(16,1,28) 114.0858 calculate D2E/DX2 analytically ! ! A7 A(16,1,29) 121.2121 calculate D2E/DX2 analytically ! ! A8 A(16,1,30) 115.4378 calculate D2E/DX2 analytically ! ! A9 A(16,1,32) 99.0137 calculate D2E/DX2 analytically ! ! A10 A(29,1,32) 54.8866 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 109.725 calculate D2E/DX2 analytically ! ! A12 A(1,2,8) 108.0168 calculate D2E/DX2 analytically ! ! A13 A(1,2,12) 108.3056 calculate D2E/DX2 analytically ! ! A14 A(3,2,8) 112.107 calculate D2E/DX2 analytically ! ! A15 A(3,2,12) 110.6229 calculate D2E/DX2 analytically ! ! A16 A(8,2,12) 107.9469 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 108.3731 calculate D2E/DX2 analytically ! ! A18 A(2,3,5) 107.1022 calculate D2E/DX2 analytically ! ! A19 A(2,3,6) 114.2978 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 107.2653 calculate D2E/DX2 analytically ! ! A21 A(4,3,6) 109.1732 calculate D2E/DX2 analytically ! ! A22 A(5,3,6) 110.3762 calculate D2E/DX2 analytically ! ! A23 A(3,4,32) 101.3209 calculate D2E/DX2 analytically ! ! A24 A(3,6,7) 110.8548 calculate D2E/DX2 analytically ! ! A25 A(3,6,17) 110.6389 calculate D2E/DX2 analytically ! ! A26 A(3,6,33) 109.1882 calculate D2E/DX2 analytically ! ! A27 A(7,6,17) 110.8189 calculate D2E/DX2 analytically ! ! A28 A(7,6,33) 105.9802 calculate D2E/DX2 analytically ! ! A29 A(17,6,33) 109.2303 calculate D2E/DX2 analytically ! ! A30 A(2,8,9) 107.8121 calculate D2E/DX2 analytically ! ! A31 A(2,8,10) 113.6663 calculate D2E/DX2 analytically ! ! A32 A(2,8,11) 110.7815 calculate D2E/DX2 analytically ! ! A33 A(9,8,10) 107.344 calculate D2E/DX2 analytically ! ! A34 A(9,8,11) 108.1403 calculate D2E/DX2 analytically ! ! A35 A(10,8,11) 108.8979 calculate D2E/DX2 analytically ! ! A36 A(2,12,13) 108.0527 calculate D2E/DX2 analytically ! ! A37 A(2,12,14) 111.1519 calculate D2E/DX2 analytically ! ! A38 A(2,12,15) 111.5376 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 108.0589 calculate D2E/DX2 analytically ! ! A40 A(13,12,15) 108.5104 calculate D2E/DX2 analytically ! ! A41 A(14,12,15) 109.4207 calculate D2E/DX2 analytically ! ! A42 A(12,15,30) 110.2711 calculate D2E/DX2 analytically ! ! A43 A(12,15,32) 102.4131 calculate D2E/DX2 analytically ! ! A44 A(1,16,17) 109.618 calculate D2E/DX2 analytically ! ! A45 A(1,16,20) 108.0689 calculate D2E/DX2 analytically ! ! A46 A(1,16,24) 108.3091 calculate D2E/DX2 analytically ! ! A47 A(17,16,20) 112.0128 calculate D2E/DX2 analytically ! ! A48 A(17,16,24) 110.7914 calculate D2E/DX2 analytically ! ! A49 A(20,16,24) 107.9257 calculate D2E/DX2 analytically ! ! A50 A(6,17,16) 114.1007 calculate D2E/DX2 analytically ! ! A51 A(6,17,18) 109.2981 calculate D2E/DX2 analytically ! ! A52 A(6,17,19) 110.3935 calculate D2E/DX2 analytically ! ! A53 A(16,17,18) 108.5052 calculate D2E/DX2 analytically ! ! A54 A(16,17,19) 107.0804 calculate D2E/DX2 analytically ! ! A55 A(18,17,19) 107.2157 calculate D2E/DX2 analytically ! ! A56 A(17,18,32) 101.6288 calculate D2E/DX2 analytically ! ! A57 A(16,20,21) 107.745 calculate D2E/DX2 analytically ! ! A58 A(16,20,22) 113.7263 calculate D2E/DX2 analytically ! ! A59 A(16,20,23) 110.7767 calculate D2E/DX2 analytically ! ! A60 A(21,20,22) 107.3108 calculate D2E/DX2 analytically ! ! A61 A(21,20,23) 108.1588 calculate D2E/DX2 analytically ! ! A62 A(22,20,23) 108.9211 calculate D2E/DX2 analytically ! ! A63 A(16,24,25) 108.1044 calculate D2E/DX2 analytically ! ! A64 A(16,24,26) 111.1569 calculate D2E/DX2 analytically ! ! A65 A(16,24,27) 111.1834 calculate D2E/DX2 analytically ! ! A66 A(25,24,26) 108.1021 calculate D2E/DX2 analytically ! ! A67 A(25,24,27) 108.8218 calculate D2E/DX2 analytically ! ! A68 A(26,24,27) 109.3849 calculate D2E/DX2 analytically ! ! A69 A(24,27,32) 103.4552 calculate D2E/DX2 analytically ! ! A70 A(29,28,32) 51.7281 calculate D2E/DX2 analytically ! ! A71 A(1,30,15) 64.2868 calculate D2E/DX2 analytically ! ! A72 A(1,30,31) 116.4721 calculate D2E/DX2 analytically ! ! A73 A(1,30,34) 133.0959 calculate D2E/DX2 analytically ! ! A74 A(15,30,28) 75.2024 calculate D2E/DX2 analytically ! ! A75 A(15,30,29) 97.5369 calculate D2E/DX2 analytically ! ! A76 A(15,30,31) 53.8053 calculate D2E/DX2 analytically ! ! A77 A(15,30,34) 152.2863 calculate D2E/DX2 analytically ! ! A78 A(28,30,31) 115.6326 calculate D2E/DX2 analytically ! ! A79 A(28,30,34) 130.8328 calculate D2E/DX2 analytically ! ! A80 A(29,30,31) 105.8265 calculate D2E/DX2 analytically ! ! A81 A(29,30,32) 108.5317 calculate D2E/DX2 analytically ! ! A82 A(29,30,34) 109.0471 calculate D2E/DX2 analytically ! ! A83 A(31,30,32) 110.4829 calculate D2E/DX2 analytically ! ! A84 A(31,30,34) 109.4272 calculate D2E/DX2 analytically ! ! A85 A(32,30,34) 113.2438 calculate D2E/DX2 analytically ! ! A86 A(1,32,4) 81.126 calculate D2E/DX2 analytically ! ! A87 A(1,32,15) 82.6183 calculate D2E/DX2 analytically ! ! A88 A(1,32,18) 81.1395 calculate D2E/DX2 analytically ! ! A89 A(1,32,27) 81.9341 calculate D2E/DX2 analytically ! ! A90 A(4,32,15) 57.9768 calculate D2E/DX2 analytically ! ! A91 A(4,32,18) 62.389 calculate D2E/DX2 analytically ! ! A92 A(4,32,27) 120.2392 calculate D2E/DX2 analytically ! ! A93 A(4,32,28) 104.6902 calculate D2E/DX2 analytically ! ! A94 A(4,32,30) 141.5755 calculate D2E/DX2 analytically ! ! A95 A(15,32,18) 119.8059 calculate D2E/DX2 analytically ! ! A96 A(15,32,27) 164.515 calculate D2E/DX2 analytically ! ! A97 A(15,32,28) 83.3676 calculate D2E/DX2 analytically ! ! A98 A(18,32,27) 58.5415 calculate D2E/DX2 analytically ! ! A99 A(18,32,28) 104.6978 calculate D2E/DX2 analytically ! ! A100 A(18,32,30) 153.9576 calculate D2E/DX2 analytically ! ! A101 A(27,32,28) 82.4559 calculate D2E/DX2 analytically ! ! A102 A(27,32,30) 98.1033 calculate D2E/DX2 analytically ! ! A103 A(30,34,35) 109.5645 calculate D2E/DX2 analytically ! ! A104 A(30,34,36) 108.9923 calculate D2E/DX2 analytically ! ! A105 A(30,34,37) 112.2449 calculate D2E/DX2 analytically ! ! A106 A(35,34,36) 106.8353 calculate D2E/DX2 analytically ! ! A107 A(35,34,37) 109.5625 calculate D2E/DX2 analytically ! ! A108 A(36,34,37) 109.4912 calculate D2E/DX2 analytically ! ! A109 A(34,37,38) 109.307 calculate D2E/DX2 analytically ! ! A110 A(34,37,39) 109.4035 calculate D2E/DX2 analytically ! ! A111 A(34,37,40) 113.4079 calculate D2E/DX2 analytically ! ! A112 A(38,37,39) 106.1818 calculate D2E/DX2 analytically ! ! A113 A(38,37,40) 109.1596 calculate D2E/DX2 analytically ! ! A114 A(39,37,40) 109.1268 calculate D2E/DX2 analytically ! ! A115 A(37,40,41) 109.2519 calculate D2E/DX2 analytically ! ! A116 A(37,40,42) 109.2443 calculate D2E/DX2 analytically ! ! A117 A(37,40,43) 113.6403 calculate D2E/DX2 analytically ! ! A118 A(41,40,42) 106.1605 calculate D2E/DX2 analytically ! ! A119 A(41,40,43) 109.1421 calculate D2E/DX2 analytically ! ! A120 A(42,40,43) 109.1314 calculate D2E/DX2 analytically ! ! A121 A(40,43,44) 109.1467 calculate D2E/DX2 analytically ! ! A122 A(40,43,45) 109.1735 calculate D2E/DX2 analytically ! ! A123 A(40,43,46) 113.268 calculate D2E/DX2 analytically ! ! A124 A(44,43,45) 106.1639 calculate D2E/DX2 analytically ! ! A125 A(44,43,46) 109.417 calculate D2E/DX2 analytically ! ! A126 A(45,43,46) 109.4249 calculate D2E/DX2 analytically ! ! A127 A(43,46,47) 111.4341 calculate D2E/DX2 analytically ! ! A128 A(43,46,48) 111.126 calculate D2E/DX2 analytically ! ! A129 A(43,46,49) 111.1134 calculate D2E/DX2 analytically ! ! A130 A(47,46,48) 107.6903 calculate D2E/DX2 analytically ! ! A131 A(47,46,49) 107.6964 calculate D2E/DX2 analytically ! ! A132 A(48,46,49) 107.6003 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 43.1506 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,8) -79.3308 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,12) 163.9964 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -178.2653 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,8) 59.2533 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,12) -57.4194 calculate D2E/DX2 analytically ! ! D7 D(29,1,2,3) -116.9629 calculate D2E/DX2 analytically ! ! D8 D(29,1,2,8) 120.5557 calculate D2E/DX2 analytically ! ! D9 D(29,1,2,12) 3.8829 calculate D2E/DX2 analytically ! ! D10 D(30,1,2,3) -91.3168 calculate D2E/DX2 analytically ! ! D11 D(30,1,2,8) 146.2018 calculate D2E/DX2 analytically ! ! D12 D(30,1,2,12) 29.5291 calculate D2E/DX2 analytically ! ! D13 D(32,1,2,3) -62.0985 calculate D2E/DX2 analytically ! ! D14 D(32,1,2,8) 175.4201 calculate D2E/DX2 analytically ! ! D15 D(32,1,2,12) 58.7474 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) -43.5503 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,20) 78.7827 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,24) -164.5398 calculate D2E/DX2 analytically ! ! D19 D(28,1,16,17) 177.8554 calculate D2E/DX2 analytically ! ! D20 D(28,1,16,20) -59.8115 calculate D2E/DX2 analytically ! ! D21 D(28,1,16,24) 56.8659 calculate D2E/DX2 analytically ! ! D22 D(29,1,16,17) 115.7392 calculate D2E/DX2 analytically ! ! D23 D(29,1,16,20) -121.9277 calculate D2E/DX2 analytically ! ! D24 D(29,1,16,24) -5.2503 calculate D2E/DX2 analytically ! ! D25 D(30,1,16,17) 88.0492 calculate D2E/DX2 analytically ! ! D26 D(30,1,16,20) -149.6178 calculate D2E/DX2 analytically ! ! D27 D(30,1,16,24) -32.9403 calculate D2E/DX2 analytically ! ! D28 D(32,1,16,17) 61.5308 calculate D2E/DX2 analytically ! ! D29 D(32,1,16,20) -176.1361 calculate D2E/DX2 analytically ! ! D30 D(32,1,16,24) -59.4587 calculate D2E/DX2 analytically ! ! D31 D(2,1,30,15) -3.5252 calculate D2E/DX2 analytically ! ! D32 D(2,1,30,31) -17.1147 calculate D2E/DX2 analytically ! ! D33 D(2,1,30,34) 149.9893 calculate D2E/DX2 analytically ! ! D34 D(16,1,30,15) -139.4732 calculate D2E/DX2 analytically ! ! D35 D(16,1,30,31) -153.0626 calculate D2E/DX2 analytically ! ! D36 D(16,1,30,34) 14.0414 calculate D2E/DX2 analytically ! ! D37 D(2,1,32,4) 28.825 calculate D2E/DX2 analytically ! ! D38 D(2,1,32,15) -29.7794 calculate D2E/DX2 analytically ! ! D39 D(2,1,32,18) 92.0551 calculate D2E/DX2 analytically ! ! D40 D(2,1,32,27) 151.3 calculate D2E/DX2 analytically ! ! D41 D(16,1,32,4) -91.9165 calculate D2E/DX2 analytically ! ! D42 D(16,1,32,15) -150.5208 calculate D2E/DX2 analytically ! ! D43 D(16,1,32,18) -28.6863 calculate D2E/DX2 analytically ! ! D44 D(16,1,32,27) 30.5585 calculate D2E/DX2 analytically ! ! D45 D(29,1,32,4) 146.0866 calculate D2E/DX2 analytically ! ! D46 D(29,1,32,15) 87.4823 calculate D2E/DX2 analytically ! ! D47 D(29,1,32,18) -150.6832 calculate D2E/DX2 analytically ! ! D48 D(29,1,32,27) -91.4384 calculate D2E/DX2 analytically ! ! D49 D(1,2,3,4) 72.8598 calculate D2E/DX2 analytically ! ! D50 D(1,2,3,5) -171.7108 calculate D2E/DX2 analytically ! ! D51 D(1,2,3,6) -49.122 calculate D2E/DX2 analytically ! ! D52 D(8,2,3,4) -167.121 calculate D2E/DX2 analytically ! ! D53 D(8,2,3,5) -51.6916 calculate D2E/DX2 analytically ! ! D54 D(8,2,3,6) 70.8972 calculate D2E/DX2 analytically ! ! D55 D(12,2,3,4) -46.5754 calculate D2E/DX2 analytically ! ! D56 D(12,2,3,5) 68.854 calculate D2E/DX2 analytically ! ! D57 D(12,2,3,6) -168.5572 calculate D2E/DX2 analytically ! ! D58 D(1,2,8,9) -167.5618 calculate D2E/DX2 analytically ! ! D59 D(1,2,8,10) 73.5774 calculate D2E/DX2 analytically ! ! D60 D(1,2,8,11) -49.4165 calculate D2E/DX2 analytically ! ! D61 D(3,2,8,9) 71.4284 calculate D2E/DX2 analytically ! ! D62 D(3,2,8,10) -47.4325 calculate D2E/DX2 analytically ! ! D63 D(3,2,8,11) -170.4264 calculate D2E/DX2 analytically ! ! D64 D(12,2,8,9) -50.6565 calculate D2E/DX2 analytically ! ! D65 D(12,2,8,10) -169.5173 calculate D2E/DX2 analytically ! ! D66 D(12,2,8,11) 67.4887 calculate D2E/DX2 analytically ! ! D67 D(1,2,12,13) 173.1873 calculate D2E/DX2 analytically ! ! D68 D(1,2,12,14) 54.782 calculate D2E/DX2 analytically ! ! D69 D(1,2,12,15) -67.6287 calculate D2E/DX2 analytically ! ! D70 D(3,2,12,13) -66.5254 calculate D2E/DX2 analytically ! ! D71 D(3,2,12,14) 175.0692 calculate D2E/DX2 analytically ! ! D72 D(3,2,12,15) 52.6586 calculate D2E/DX2 analytically ! ! D73 D(8,2,12,13) 56.4694 calculate D2E/DX2 analytically ! ! D74 D(8,2,12,14) -61.9359 calculate D2E/DX2 analytically ! ! D75 D(8,2,12,15) 175.6534 calculate D2E/DX2 analytically ! ! D76 D(2,3,4,32) -36.7638 calculate D2E/DX2 analytically ! ! D77 D(5,3,4,32) -152.0869 calculate D2E/DX2 analytically ! ! D78 D(6,3,4,32) 88.3031 calculate D2E/DX2 analytically ! ! D79 D(2,3,6,7) -65.6236 calculate D2E/DX2 analytically ! ! D80 D(2,3,6,17) 57.7369 calculate D2E/DX2 analytically ! ! D81 D(2,3,6,33) 177.9843 calculate D2E/DX2 analytically ! ! D82 D(4,3,6,7) 172.8339 calculate D2E/DX2 analytically ! ! D83 D(4,3,6,17) -63.8056 calculate D2E/DX2 analytically ! ! D84 D(4,3,6,33) 56.4418 calculate D2E/DX2 analytically ! ! D85 D(5,3,6,7) 55.1658 calculate D2E/DX2 analytically ! ! D86 D(5,3,6,17) 178.5263 calculate D2E/DX2 analytically ! ! D87 D(5,3,6,33) -61.2264 calculate D2E/DX2 analytically ! ! D88 D(3,4,32,1) 3.8703 calculate D2E/DX2 analytically ! ! D89 D(3,4,32,15) 90.6759 calculate D2E/DX2 analytically ! ! D90 D(3,4,32,18) -80.7204 calculate D2E/DX2 analytically ! ! D91 D(3,4,32,27) -71.3329 calculate D2E/DX2 analytically ! ! D92 D(3,4,32,28) 18.4219 calculate D2E/DX2 analytically ! ! D93 D(3,4,32,30) 112.8295 calculate D2E/DX2 analytically ! ! D94 D(3,6,17,16) -58.1439 calculate D2E/DX2 analytically ! ! D95 D(3,6,17,18) 63.5269 calculate D2E/DX2 analytically ! ! D96 D(3,6,17,19) -178.7799 calculate D2E/DX2 analytically ! ! D97 D(7,6,17,16) 65.2374 calculate D2E/DX2 analytically ! ! D98 D(7,6,17,18) -173.0919 calculate D2E/DX2 analytically ! ! D99 D(7,6,17,19) -55.3987 calculate D2E/DX2 analytically ! ! D100 D(33,6,17,16) -178.3661 calculate D2E/DX2 analytically ! ! D101 D(33,6,17,18) -56.6954 calculate D2E/DX2 analytically ! ! D102 D(33,6,17,19) 60.9978 calculate D2E/DX2 analytically ! ! D103 D(2,12,15,30) 65.234 calculate D2E/DX2 analytically ! ! D104 D(2,12,15,32) 33.9287 calculate D2E/DX2 analytically ! ! D105 D(13,12,15,30) -175.8541 calculate D2E/DX2 analytically ! ! D106 D(13,12,15,32) 152.8405 calculate D2E/DX2 analytically ! ! D107 D(14,12,15,30) -58.1656 calculate D2E/DX2 analytically ! ! D108 D(14,12,15,32) -89.471 calculate D2E/DX2 analytically ! ! D109 D(12,15,30,1) -33.9883 calculate D2E/DX2 analytically ! ! D110 D(12,15,30,28) -7.4904 calculate D2E/DX2 analytically ! ! D111 D(12,15,30,29) 26.7776 calculate D2E/DX2 analytically ! ! D112 D(12,15,30,31) 130.9046 calculate D2E/DX2 analytically ! ! D113 D(12,15,30,34) -169.5415 calculate D2E/DX2 analytically ! ! D114 D(12,15,32,1) -0.6547 calculate D2E/DX2 analytically ! ! D115 D(12,15,32,4) -84.7749 calculate D2E/DX2 analytically ! ! D116 D(12,15,32,18) -75.9873 calculate D2E/DX2 analytically ! ! D117 D(12,15,32,27) 3.351 calculate D2E/DX2 analytically ! ! D118 D(12,15,32,28) 27.1781 calculate D2E/DX2 analytically ! ! D119 D(1,16,17,6) 49.9141 calculate D2E/DX2 analytically ! ! D120 D(1,16,17,18) -72.193 calculate D2E/DX2 analytically ! ! D121 D(1,16,17,19) 172.3807 calculate D2E/DX2 analytically ! ! D122 D(20,16,17,6) -70.0375 calculate D2E/DX2 analytically ! ! D123 D(20,16,17,18) 167.8554 calculate D2E/DX2 analytically ! ! D124 D(20,16,17,19) 52.4291 calculate D2E/DX2 analytically ! ! D125 D(24,16,17,6) 169.3909 calculate D2E/DX2 analytically ! ! D126 D(24,16,17,18) 47.2838 calculate D2E/DX2 analytically ! ! D127 D(24,16,17,19) -68.1425 calculate D2E/DX2 analytically ! ! D128 D(1,16,20,21) 167.3404 calculate D2E/DX2 analytically ! ! D129 D(1,16,20,22) -73.8492 calculate D2E/DX2 analytically ! ! D130 D(1,16,20,23) 49.216 calculate D2E/DX2 analytically ! ! D131 D(17,16,20,21) -71.8069 calculate D2E/DX2 analytically ! ! D132 D(17,16,20,22) 47.0034 calculate D2E/DX2 analytically ! ! D133 D(17,16,20,23) 170.0686 calculate D2E/DX2 analytically ! ! D134 D(24,16,20,21) 50.4146 calculate D2E/DX2 analytically ! ! D135 D(24,16,20,22) 169.225 calculate D2E/DX2 analytically ! ! D136 D(24,16,20,23) -67.7098 calculate D2E/DX2 analytically ! ! D137 D(1,16,24,25) -174.2947 calculate D2E/DX2 analytically ! ! D138 D(1,16,24,26) -55.8019 calculate D2E/DX2 analytically ! ! D139 D(1,16,24,27) 66.3168 calculate D2E/DX2 analytically ! ! D140 D(17,16,24,25) 65.4453 calculate D2E/DX2 analytically ! ! D141 D(17,16,24,26) -176.0619 calculate D2E/DX2 analytically ! ! D142 D(17,16,24,27) -53.9432 calculate D2E/DX2 analytically ! ! D143 D(20,16,24,25) -57.5249 calculate D2E/DX2 analytically ! ! D144 D(20,16,24,26) 60.9679 calculate D2E/DX2 analytically ! ! D145 D(20,16,24,27) -176.9134 calculate D2E/DX2 analytically ! ! D146 D(6,17,18,32) -88.3103 calculate D2E/DX2 analytically ! ! D147 D(16,17,18,32) 36.68 calculate D2E/DX2 analytically ! ! D148 D(19,17,18,32) 152.0183 calculate D2E/DX2 analytically ! ! D149 D(17,18,32,1) -3.9123 calculate D2E/DX2 analytically ! ! D150 D(17,18,32,4) 80.6562 calculate D2E/DX2 analytically ! ! D151 D(17,18,32,15) 72.2511 calculate D2E/DX2 analytically ! ! D152 D(17,18,32,27) -89.835 calculate D2E/DX2 analytically ! ! D153 D(17,18,32,28) -18.4736 calculate D2E/DX2 analytically ! ! D154 D(17,18,32,30) -118.7131 calculate D2E/DX2 analytically ! ! D155 D(16,24,27,32) -32.5133 calculate D2E/DX2 analytically ! ! D156 D(25,24,27,32) -151.4727 calculate D2E/DX2 analytically ! ! D157 D(26,24,27,32) 90.6277 calculate D2E/DX2 analytically ! ! D158 D(24,27,32,1) -0.728 calculate D2E/DX2 analytically ! ! D159 D(24,27,32,4) 74.0267 calculate D2E/DX2 analytically ! ! D160 D(24,27,32,15) -4.7402 calculate D2E/DX2 analytically ! ! D161 D(24,27,32,18) 83.7819 calculate D2E/DX2 analytically ! ! D162 D(24,27,32,28) -28.6175 calculate D2E/DX2 analytically ! ! D163 D(24,27,32,30) -108.5849 calculate D2E/DX2 analytically ! ! D164 D(29,28,32,4) 144.7008 calculate D2E/DX2 analytically ! ! D165 D(29,28,32,15) 90.3175 calculate D2E/DX2 analytically ! ! D166 D(29,28,32,18) -150.5493 calculate D2E/DX2 analytically ! ! D167 D(29,28,32,27) -95.9286 calculate D2E/DX2 analytically ! ! D168 D(29,30,32,4) -107.8645 calculate D2E/DX2 analytically ! ! D169 D(29,30,32,18) 100.3568 calculate D2E/DX2 analytically ! ! D170 D(29,30,32,27) 75.7671 calculate D2E/DX2 analytically ! ! D171 D(31,30,32,4) 7.7472 calculate D2E/DX2 analytically ! ! D172 D(31,30,32,18) -144.0316 calculate D2E/DX2 analytically ! ! D173 D(31,30,32,27) -168.6213 calculate D2E/DX2 analytically ! ! D174 D(34,30,32,4) 130.8991 calculate D2E/DX2 analytically ! ! D175 D(34,30,32,18) -20.8797 calculate D2E/DX2 analytically ! ! D176 D(34,30,32,27) -45.4694 calculate D2E/DX2 analytically ! ! D177 D(1,30,34,35) 17.8591 calculate D2E/DX2 analytically ! ! D178 D(1,30,34,36) -98.7165 calculate D2E/DX2 analytically ! ! D179 D(1,30,34,37) 139.8159 calculate D2E/DX2 analytically ! ! D180 D(15,30,34,35) 138.0897 calculate D2E/DX2 analytically ! ! D181 D(15,30,34,36) 21.5142 calculate D2E/DX2 analytically ! ! D182 D(15,30,34,37) -99.9535 calculate D2E/DX2 analytically ! ! D183 D(28,30,34,35) -18.7198 calculate D2E/DX2 analytically ! ! D184 D(28,30,34,36) -135.2954 calculate D2E/DX2 analytically ! ! D185 D(28,30,34,37) 103.237 calculate D2E/DX2 analytically ! ! D186 D(29,30,34,35) -59.0494 calculate D2E/DX2 analytically ! ! D187 D(29,30,34,36) -175.6249 calculate D2E/DX2 analytically ! ! D188 D(29,30,34,37) 62.9074 calculate D2E/DX2 analytically ! ! D189 D(31,30,34,35) -174.3713 calculate D2E/DX2 analytically ! ! D190 D(31,30,34,36) 69.0531 calculate D2E/DX2 analytically ! ! D191 D(31,30,34,37) -52.4145 calculate D2E/DX2 analytically ! ! D192 D(32,30,34,35) 61.8964 calculate D2E/DX2 analytically ! ! D193 D(32,30,34,36) -54.6792 calculate D2E/DX2 analytically ! ! D194 D(32,30,34,37) -176.1468 calculate D2E/DX2 analytically ! ! D195 D(30,34,37,38) -58.2749 calculate D2E/DX2 analytically ! ! D196 D(30,34,37,39) 57.6041 calculate D2E/DX2 analytically ! ! D197 D(30,34,37,40) 179.6787 calculate D2E/DX2 analytically ! ! D198 D(35,34,37,38) 63.683 calculate D2E/DX2 analytically ! ! D199 D(35,34,37,39) 179.562 calculate D2E/DX2 analytically ! ! D200 D(35,34,37,40) -58.3634 calculate D2E/DX2 analytically ! ! D201 D(36,34,37,38) -179.4563 calculate D2E/DX2 analytically ! ! D202 D(36,34,37,39) -63.5774 calculate D2E/DX2 analytically ! ! D203 D(36,34,37,40) 58.4972 calculate D2E/DX2 analytically ! ! D204 D(34,37,40,41) -57.8997 calculate D2E/DX2 analytically ! ! D205 D(34,37,40,42) 57.834 calculate D2E/DX2 analytically ! ! D206 D(34,37,40,43) 179.9574 calculate D2E/DX2 analytically ! ! D207 D(38,37,40,41) 179.9718 calculate D2E/DX2 analytically ! ! D208 D(38,37,40,42) -64.2944 calculate D2E/DX2 analytically ! ! D209 D(38,37,40,43) 57.829 calculate D2E/DX2 analytically ! ! D210 D(39,37,40,41) 64.3288 calculate D2E/DX2 analytically ! ! D211 D(39,37,40,42) -179.9375 calculate D2E/DX2 analytically ! ! D212 D(39,37,40,43) -57.814 calculate D2E/DX2 analytically ! ! D213 D(37,40,43,44) -57.6501 calculate D2E/DX2 analytically ! ! D214 D(37,40,43,45) 57.9902 calculate D2E/DX2 analytically ! ! D215 D(37,40,43,46) -179.8152 calculate D2E/DX2 analytically ! ! D216 D(41,40,43,44) -179.8537 calculate D2E/DX2 analytically ! ! D217 D(41,40,43,45) -64.2134 calculate D2E/DX2 analytically ! ! D218 D(41,40,43,46) 57.9813 calculate D2E/DX2 analytically ! ! D219 D(42,40,43,44) 64.5358 calculate D2E/DX2 analytically ! ! D220 D(42,40,43,45) -179.8239 calculate D2E/DX2 analytically ! ! D221 D(42,40,43,46) -57.6292 calculate D2E/DX2 analytically ! ! D222 D(40,43,46,47) 179.9195 calculate D2E/DX2 analytically ! ! D223 D(40,43,46,48) -59.9705 calculate D2E/DX2 analytically ! ! D224 D(40,43,46,49) 59.8105 calculate D2E/DX2 analytically ! ! D225 D(44,43,46,47) 57.9053 calculate D2E/DX2 analytically ! ! D226 D(44,43,46,48) 178.0152 calculate D2E/DX2 analytically ! ! D227 D(44,43,46,49) -62.2037 calculate D2E/DX2 analytically ! ! D228 D(45,43,46,47) -58.026 calculate D2E/DX2 analytically ! ! D229 D(45,43,46,48) 62.0839 calculate D2E/DX2 analytically ! ! D230 D(45,43,46,49) -178.1351 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456058 -0.024209 -0.334862 2 6 0 2.590548 -1.117404 -0.326254 3 6 0 3.769708 -0.634178 0.531674 4 1 0 3.474964 -0.684967 1.581484 5 1 0 4.586344 -1.349177 0.388494 6 6 0 4.241827 0.784857 0.210528 7 1 0 4.662428 0.836523 -0.798441 8 6 0 3.006265 -1.384214 -1.785537 9 1 0 3.621087 -2.286629 -1.798059 10 1 0 3.596545 -0.583819 -2.224390 11 1 0 2.130655 -1.561199 -2.411135 12 6 0 2.005575 -2.412954 0.241979 13 1 0 2.756021 -3.199454 0.133429 14 1 0 1.114650 -2.717339 -0.308812 15 1 0 1.761588 -2.311838 1.296715 16 6 0 1.872087 1.484426 -0.505324 17 6 0 3.095265 1.784443 0.373482 18 1 0 2.776305 1.800572 1.417439 19 1 0 3.431805 2.795321 0.121855 20 6 0 2.158146 1.735534 -1.998516 21 1 0 2.222146 2.815396 -2.148138 22 1 0 3.095144 1.305197 -2.342757 23 1 0 1.345352 1.354234 -2.617558 24 6 0 0.684365 2.359257 -0.099824 25 1 0 0.939529 3.399444 -0.315663 26 1 0 -0.207427 2.102958 -0.673499 27 1 0 0.470589 2.263734 0.960611 28 8 0 0.440661 -0.348631 -0.982829 29 1 0 -0.686806 -0.637912 0.632758 30 6 0 -0.212755 -0.517996 1.628093 31 1 0 -0.171656 -1.530919 2.066117 32 8 0 1.067880 -0.014052 1.448900 33 1 0 5.055165 1.055595 0.890080 34 6 0 -1.101473 0.381001 2.501790 35 1 0 -1.225416 1.354951 2.018164 36 1 0 -0.595133 0.562993 3.457195 37 6 0 -2.478325 -0.241557 2.762862 38 1 0 -2.978490 -0.431430 1.804240 39 1 0 -2.350776 -1.221459 3.240712 40 6 0 -3.384763 0.630506 3.639269 41 1 0 -2.886166 0.820930 4.598680 42 1 0 -3.514557 1.610829 3.162496 43 6 0 -4.763250 0.013514 3.902841 44 1 0 -5.260414 -0.179196 2.944237 45 1 0 -4.634439 -0.964689 4.382103 46 6 0 -5.663302 0.893682 4.775365 47 1 0 -6.637966 0.426387 4.943031 48 1 0 -5.208363 1.074881 5.754585 49 1 0 -5.837378 1.867325 4.305936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575505 0.000000 3 C 2.544784 1.536218 0.000000 4 H 2.860938 2.146778 1.091584 0.000000 5 H 3.475266 2.132554 1.094814 1.760558 0.000000 6 C 2.951703 2.575549 1.529605 2.151274 2.168977 7 H 3.352101 2.886776 2.174653 3.064155 2.488350 8 C 2.521352 1.540622 2.552424 3.470656 2.687804 9 H 3.456421 2.143667 2.860129 3.742724 2.567402 10 H 2.909496 2.213519 2.761957 3.809159 2.897005 11 H 2.669894 2.180639 3.493707 4.303017 3.730052 12 C 2.518098 1.530860 2.521931 2.634259 2.795256 13 H 3.462857 2.138603 2.786898 2.989379 2.615084 14 H 2.714808 2.176780 3.477831 3.643465 3.796151 15 H 2.826417 2.178962 2.726239 2.379803 3.119427 16 C 1.574204 2.705138 3.027345 3.410315 4.024352 17 C 2.541648 3.027389 2.515875 2.775144 3.470319 18 H 2.853671 3.404343 2.774786 2.587071 3.775696 19 H 3.473027 4.027149 3.470388 3.774226 4.310559 20 C 2.521383 3.335069 3.822895 4.517658 4.594497 21 H 3.455173 4.349930 4.634210 5.266135 5.419188 22 H 2.913000 3.192162 3.532502 4.416411 4.090124 23 H 2.668907 3.592990 4.443979 5.130842 5.181584 24 C 2.516280 3.971394 4.344973 4.458872 5.405217 25 H 3.462451 4.809146 4.999800 5.168173 6.028639 26 H 2.721524 4.280183 4.976139 5.139793 6.002108 27 H 2.807861 4.193130 4.412037 4.255184 5.506349 28 O 1.247454 2.375735 3.668489 3.986956 4.479766 29 H 2.429976 3.448284 4.457662 4.268797 5.326507 30 C 2.623348 3.469477 4.132269 3.691792 5.025815 31 H 3.268688 3.677527 4.323542 3.774698 5.048368 32 O 1.825538 2.585938 2.919886 2.502351 3.909809 33 H 3.952219 3.503674 2.153181 2.450435 2.500862 34 C 3.840801 4.886110 5.351668 4.788218 6.309580 35 H 3.824803 5.115703 5.578311 5.142522 6.613977 36 H 4.351078 5.223675 5.389224 4.652031 6.318309 37 C 5.012235 6.000268 6.646072 6.085550 7.534852 38 H 4.940323 6.001979 6.870132 6.462273 7.750697 39 H 5.358182 6.095142 6.718938 6.081128 7.501673 40 C 6.297293 7.381388 7.902090 7.281539 8.833188 41 H 6.626387 7.616200 7.934642 7.199665 8.847228 42 H 6.293797 7.542343 8.063611 7.524872 9.059875 43 C 7.525911 8.558187 9.197590 8.587477 10.080797 44 H 7.475794 8.556515 9.357915 8.855492 10.240084 45 H 7.760696 8.625102 9.250121 8.583946 10.055823 46 C 8.811483 9.909441 10.455858 9.808207 11.372348 47 H 9.673283 10.738441 11.353614 10.714778 12.242612 48 H 9.094166 10.129448 10.526417 9.793468 11.428353 49 H 8.849243 10.069544 10.620672 10.032774 11.590781 6 7 8 9 10 6 C 0.000000 7 H 1.094346 0.000000 8 C 3.196210 2.940902 0.000000 9 H 3.722064 3.440596 1.092023 0.000000 10 H 2.866790 2.277456 1.087039 1.755540 0.000000 11 H 4.102943 3.841839 1.090592 1.767342 1.771717 12 C 3.902283 4.324401 2.484051 2.605301 3.458309 13 H 4.253034 4.559811 2.653328 2.304829 3.620406 14 H 4.723804 5.045433 2.745205 2.947134 3.792249 15 H 4.113503 4.766207 3.451085 3.610540 4.330277 16 C 2.572453 2.879532 3.339821 4.353277 3.194774 17 C 1.529815 2.174387 3.835319 4.643889 3.550899 18 H 2.153153 3.065449 4.522698 5.268614 4.429564 19 H 2.169324 2.489632 4.613864 5.435817 4.117109 20 C 3.182042 2.918875 3.239984 4.284644 2.738505 21 H 3.710190 3.419444 4.287545 5.301910 3.667349 22 H 2.846911 2.249655 2.747968 3.670767 1.958008 23 H 4.088010 3.818403 3.309077 4.371090 2.996414 24 C 3.902639 4.316454 4.716612 5.752617 4.653630 25 H 4.244775 4.545505 5.414362 6.459077 5.154547 26 H 4.723850 5.033384 4.870812 5.932168 4.908587 27 H 4.119702 4.764737 5.222883 6.183988 5.293807 28 O 4.142193 4.388839 2.880816 3.812551 3.399470 29 H 5.147230 5.730322 4.477041 5.213932 5.149109 30 C 4.852857 5.611613 4.771300 5.437364 5.418185 31 H 5.318352 6.097446 4.995593 5.466979 5.788332 32 O 3.499394 4.323748 4.012015 4.714469 4.495758 33 H 1.093896 1.747381 4.160479 4.522514 3.809879 34 C 5.827850 6.657446 6.194407 6.921526 6.733426 35 H 5.786476 6.547423 6.314927 7.163328 6.708905 36 H 5.829773 6.769580 6.651912 7.315365 7.153024 37 C 7.261431 8.052049 7.216255 7.885883 7.867266 38 H 7.493481 8.171002 7.043550 7.744207 7.712598 39 H 7.527931 8.350754 7.347623 7.885871 8.102133 40 C 8.363311 9.192007 8.621650 9.335745 9.197594 41 H 8.370512 9.279571 8.963350 9.639478 9.515942 42 H 8.340135 9.118754 8.716333 9.524427 9.187100 43 C 9.763175 10.565170 9.730194 10.396540 10.382002 44 H 9.934543 10.653737 9.600043 10.286482 10.262755 45 H 9.962482 10.794171 9.828334 10.396905 10.561245 46 C 10.906933 11.734194 11.108360 11.812035 11.701468 47 H 11.869919 12.681941 11.898029 12.571830 12.535456 48 H 10.960236 11.850379 11.418437 12.095510 11.997572 49 H 10.933183 11.720202 11.220008 11.999027 11.732526 11 12 13 14 15 11 H 0.000000 12 C 2.789291 0.000000 13 H 3.090270 1.092490 0.000000 14 H 2.605511 1.090764 1.766950 0.000000 15 H 3.801029 1.087301 1.769179 1.777829 0.000000 16 C 3.602056 3.970624 4.809166 4.274009 4.203710 17 C 4.458462 4.338532 5.001194 4.965319 4.405743 18 H 5.135791 4.441794 5.162301 5.113957 4.237468 19 H 5.204642 5.401360 6.032756 5.995340 5.500272 20 C 3.322569 4.717314 5.408951 4.875660 5.234217 21 H 4.385444 5.752843 6.455152 5.934713 6.194163 22 H 3.025086 4.657539 5.151542 4.923422 5.301610 23 H 3.026394 4.775411 5.503998 4.686282 5.379114 24 C 4.775342 4.963510 5.936787 5.099083 4.992981 25 H 5.515230 5.935603 6.859065 6.119292 5.991183 26 H 4.681031 5.111647 6.127701 5.011600 5.220075 27 H 5.362332 4.974337 5.979453 5.180476 4.766078 28 O 2.523185 2.865404 3.838504 2.553299 3.285627 29 H 4.249216 3.248446 4.320172 2.907888 3.039326 30 C 4.784894 3.230042 4.270582 3.217252 2.688068 31 H 5.034615 2.974190 3.884661 2.949994 2.222442 32 O 4.292206 2.844409 3.837587 3.224825 2.405039 33 H 5.128196 4.663783 4.895307 5.585699 4.727855 34 C 6.193192 4.750440 5.771400 4.733961 4.111047 35 H 6.275814 5.271741 6.336141 5.241590 4.784143 36 H 6.810243 5.094857 6.036031 5.278896 4.299589 37 C 7.053681 5.583474 6.562123 5.336117 4.940902 38 H 6.719311 5.586412 6.583174 5.142389 5.124632 39 H 7.220944 5.421241 6.296590 5.181308 4.677562 40 C 8.475305 7.061159 8.041687 6.858580 6.374156 41 H 8.943184 7.305340 8.242344 7.253230 6.505292 42 H 8.543744 7.429140 8.463701 7.225827 6.834191 43 C 9.480082 8.068870 9.003948 7.729508 7.400856 44 H 9.231351 8.067618 9.015865 7.593809 7.521369 45 H 9.605749 7.957882 8.812735 7.624204 7.227972 46 C 10.882004 9.502480 10.449227 9.210264 8.803713 47 H 11.615635 10.240730 11.159121 9.877647 9.557510 48 H 11.291107 9.725982 10.644188 9.546004 8.939948 49 H 10.971025 9.815725 10.813351 9.520805 9.179602 16 17 18 19 20 16 C 0.000000 17 C 1.535733 0.000000 18 H 2.148157 1.091715 0.000000 19 H 2.131788 1.094737 1.760041 0.000000 20 C 1.540944 2.550874 3.472046 2.690972 0.000000 21 H 2.143096 2.860729 3.748374 2.572265 1.092055 22 H 2.214532 2.758193 3.806065 2.899676 1.087040 23 H 2.180810 3.491933 4.304422 3.732881 1.090521 24 C 1.529850 2.523265 2.643942 2.790649 2.483162 25 H 2.138440 2.780350 2.988943 2.601505 2.661883 26 H 2.176061 3.479280 3.655970 3.788927 2.736166 27 H 2.172667 2.731916 2.395734 3.123283 3.447213 28 O 2.374256 3.665584 3.979396 4.477913 2.885329 29 H 3.513898 4.498787 4.307559 5.386192 4.544293 30 C 3.592733 4.221169 3.788748 5.150694 4.883837 31 H 4.458867 4.952717 4.495563 5.956630 5.711299 32 O 2.590593 2.915715 2.492501 3.904070 4.016766 33 H 3.501862 2.153904 2.454853 2.500423 4.147171 34 C 4.370622 4.910392 4.269445 5.660710 5.719496 35 H 3.997409 4.643030 4.071022 5.230713 5.265649 36 H 4.757916 4.961881 4.130230 5.685421 6.222554 37 C 5.708427 6.393647 5.795825 7.150328 6.933721 38 H 5.703743 6.621756 6.184587 7.371175 6.748460 39 H 6.259966 6.849512 6.224465 7.700652 7.518225 40 C 6.748429 7.347632 6.653145 7.970208 7.983079 41 H 7.009426 7.386350 6.568377 7.991054 8.354914 42 H 6.518038 7.176245 6.531170 7.674664 7.670148 43 C 8.100815 8.794818 8.137303 9.444218 9.257273 44 H 8.095658 8.960024 8.416617 9.610841 9.117677 45 H 8.498234 9.130996 8.447190 9.866695 9.702717 46 C 9.220453 9.842893 9.128258 10.391938 10.381197 47 H 10.159971 10.837937 10.146264 11.412970 11.281424 48 H 9.459754 9.920180 9.115502 10.456580 10.715059 49 H 9.095641 9.760285 9.085340 10.212025 10.182922 21 22 23 24 25 21 H 0.000000 22 H 1.755193 0.000000 23 H 1.767517 1.771917 0.000000 24 C 2.601620 3.457405 2.790334 0.000000 25 H 2.311750 3.625142 3.105849 1.092558 0.000000 26 H 2.930009 3.785474 2.598283 1.090910 1.767606 27 H 3.610624 4.326583 3.794166 1.085977 1.771614 28 O 3.813490 3.410401 2.527955 2.858627 3.839537 29 H 5.302897 5.189654 4.320054 3.376360 4.454740 30 C 5.594655 5.480318 4.894742 3.474062 4.522420 31 H 6.510045 6.176869 5.706333 4.534042 5.587135 32 O 4.719829 4.497430 4.299451 2.859759 3.844750 33 H 4.511504 3.788829 5.114237 4.667263 4.887321 34 C 6.212452 6.475752 5.756897 3.724394 4.605944 35 H 5.601487 6.139002 5.300828 3.023536 3.783343 36 H 6.665594 6.914366 6.426054 4.185219 4.963375 37 C 7.453678 7.715138 6.790875 4.996180 5.866509 38 H 7.294504 7.556619 6.437120 4.982961 5.875410 39 H 8.139258 8.198608 7.390189 5.761319 6.695271 40 C 8.348967 8.844718 7.876906 5.790267 6.481357 41 H 8.694384 9.175736 8.382378 6.098449 6.740582 42 H 7.909715 8.607519 7.556031 5.369714 5.927530 43 C 9.657156 10.120786 9.034831 7.155442 7.860152 44 H 9.533550 9.998554 8.770469 7.144960 7.865933 45 H 10.195383 10.493930 9.493712 7.708823 8.496103 46 C 10.668092 11.293688 10.197484 8.136846 8.706020 47 H 11.597139 12.189686 11.034346 9.098511 9.690787 48 H 10.986122 11.600354 10.635883 8.405234 8.946959 49 H 10.368695 11.149487 9.989477 7.885800 8.344641 26 27 28 29 30 26 H 0.000000 27 H 1.776476 0.000000 28 O 2.554602 3.256118 0.000000 29 H 3.073837 3.141114 1.991227 0.000000 30 C 3.488087 2.941176 2.696767 1.108962 0.000000 31 H 4.551025 4.004249 3.326981 1.765604 1.104340 32 O 3.257716 2.404889 2.533506 2.033276 1.387839 33 H 5.588973 4.741616 5.174292 5.992029 5.547237 34 C 3.721144 2.896773 3.879833 2.168735 1.536672 35 H 2.973359 2.195618 3.831966 2.486152 2.164618 36 H 4.425431 3.203313 4.649488 3.070508 2.158788 37 C 4.739442 4.268570 4.749963 2.811402 2.548907 38 H 4.499011 4.457775 4.411938 2.582019 2.772690 39 H 5.564777 5.030461 5.137339 3.148134 2.768851 40 C 5.555497 4.970551 6.079174 4.234024 3.927533 41 H 6.051042 5.156068 6.602188 4.763816 4.214764 42 H 5.088631 4.599562 6.055325 4.410509 4.217605 43 C 6.787061 6.411964 7.147140 5.266422 5.115075 44 H 6.620342 6.538124 6.924797 5.145021 5.227416 45 H 7.387016 6.941947 7.410712 5.454189 5.228326 46 C 7.805066 7.352144 8.482836 6.653758 6.450320 47 H 8.701042 8.352668 9.264093 7.424789 7.291365 48 H 8.208932 7.526357 8.906773 7.043525 6.672427 49 H 7.519751 7.151138 8.502662 6.804178 6.670606 31 32 33 34 35 31 H 0.000000 32 O 2.053848 0.000000 33 H 5.949183 4.165917 0.000000 34 C 2.170209 2.443509 6.399757 0.000000 35 H 3.072614 2.730831 6.388106 1.094457 0.000000 36 H 2.549294 2.670551 6.225641 1.096494 1.759336 37 C 2.732879 3.788645 7.870413 1.533447 2.161757 38 H 3.025850 4.083330 8.221104 2.160975 2.512009 39 H 2.494795 4.044210 8.096815 2.162092 3.065771 40 C 4.179786 5.003918 8.886570 2.563108 2.795636 41 H 4.394728 5.123748 8.767755 2.788479 3.114857 42 H 4.716738 5.155132 8.883260 2.787828 2.571991 43 C 5.180884 6.326506 10.322982 3.937843 4.227024 44 H 5.337949 6.504661 10.590347 4.219759 4.415023 45 H 5.059727 6.482579 10.495913 4.222358 4.752933 46 C 6.586113 7.562947 11.402071 5.122721 5.244975 47 H 7.343081 8.472485 12.391595 6.050989 6.221959 48 H 6.764865 7.688688 11.357984 5.284760 5.468377 49 H 6.976048 7.706155 11.444408 5.281372 5.173646 36 37 38 39 40 36 H 0.000000 37 C 2.162362 0.000000 38 H 3.066190 1.097804 0.000000 39 H 2.512652 1.097642 1.755455 0.000000 40 C 2.796380 1.533040 2.158725 2.158182 0.000000 41 H 2.572616 2.159962 3.063629 2.510393 1.097875 42 H 3.115741 2.159819 2.510588 3.063064 1.097813 43 C 4.227733 2.566222 2.790604 2.789911 1.533094 44 H 4.751717 2.788692 2.563278 3.104867 2.157951 45 H 4.416476 2.791717 3.109969 2.565895 2.158272 46 C 5.247215 3.934846 4.218024 4.219219 2.559633 47 H 6.224323 4.743616 4.896899 4.898294 3.510668 48 H 5.178988 4.258699 4.779804 4.445057 2.827994 49 H 5.468342 4.255784 4.440270 4.778251 2.826568 41 42 43 44 45 41 H 0.000000 42 H 1.755403 0.000000 43 C 2.158601 2.158417 0.000000 44 H 3.061778 2.509949 1.096919 0.000000 45 H 2.508345 3.061841 1.096888 1.753938 0.000000 46 C 2.783702 2.780783 1.531694 2.160189 2.160268 47 H 3.788171 3.785352 2.183350 2.501911 2.502769 48 H 2.606378 3.142474 2.180270 3.077901 2.524468 49 H 3.144883 2.601680 2.180103 2.524948 3.077851 46 47 48 49 46 C 0.000000 47 H 1.093821 0.000000 48 H 1.094839 1.767181 0.000000 49 H 1.094827 1.767239 1.766977 0.000000 Symmetry turned off by external request. Stoichiometry C15H31NO2 Framework group C1[X(C15H31NO2)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8257894 0.1658652 0.1565618 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 582 basis functions, 896 primitive gaussians, 600 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1508.9345352231 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ 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= 49. 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 582 RedAO= T NBF= 582 NBsUse= 582 1.00D-06 NBFU= 582 Initial guess read from the checkpoint file: FM182s.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Error on total polarization charges = 0.02034 SCF Done: E(RB3LYP) = -795.603421216 A.U. after 1 cycles Convg = 0.2543D-08 -V/T = 2.0047 Range of M.O.s used for correlation: 1 582 NBasis= 582 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 582 NOA= 72 NOB= 72 NVA= 510 NVB= 510 **** Warning!!: The largest alpha MO coefficient is 0.12088169D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 50 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=5. 147 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 1.88D+02 7.49D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 9.76D+01 3.30D+00. 147 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 3.51D-01 7.66D-02. 147 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 7.56D-04 2.85D-03. 147 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 1.23D-06 1.01D-04. 110 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 1.47D-09 3.32D-06. 19 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 7.24D-12 5.21D-07. 11 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 2.93D-13 3.26D-08. 4 vectors produced by pass 8 Test12= 3.67D-14 1.00D-09 XBig12= 5.73D-16 1.93D-09. 1 vectors produced by pass 9 Test12= 3.67D-14 1.00D-09 XBig12= 1.66D-16 1.41D-09. Inverted reduced A of dimension 880 with in-core refinement. Isotropic polarizability for W= 0.000000 270.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13378 -19.10542 -14.47982 -10.23139 -10.23122 Alpha occ. eigenvalues -- -10.19602 -10.16938 -10.16922 -10.16904 -10.16522 Alpha occ. eigenvalues -- -10.16519 -10.16186 -10.16111 -10.16008 -10.15912 Alpha occ. eigenvalues -- -10.15850 -10.15762 -10.15543 -1.13902 -0.97313 Alpha occ. eigenvalues -- -0.86734 -0.82473 -0.80289 -0.77000 -0.75923 Alpha occ. eigenvalues -- -0.72954 -0.70042 -0.69041 -0.68965 -0.68603 Alpha occ. eigenvalues -- -0.61902 -0.60774 -0.60172 -0.57764 -0.57556 Alpha occ. eigenvalues -- -0.53190 -0.50941 -0.50006 -0.49477 -0.47842 Alpha occ. eigenvalues -- -0.47494 -0.45634 -0.44614 -0.43563 -0.43246 Alpha occ. eigenvalues -- -0.42892 -0.42180 -0.41782 -0.41306 -0.40272 Alpha occ. eigenvalues -- -0.39778 -0.39414 -0.39103 -0.38554 -0.37979 Alpha occ. eigenvalues -- -0.37851 -0.37307 -0.36214 -0.35389 -0.35288 Alpha occ. eigenvalues -- -0.34394 -0.34118 -0.33428 -0.33042 -0.32795 Alpha occ. eigenvalues -- -0.32353 -0.32149 -0.31996 -0.31447 -0.26724 Alpha occ. eigenvalues -- -0.26650 -0.24451 Alpha virt. eigenvalues -- -0.05517 0.00327 0.01042 0.01169 0.01694 Alpha virt. eigenvalues -- 0.02064 0.02460 0.02904 0.03183 0.03699 Alpha virt. eigenvalues -- 0.04120 0.04247 0.04851 0.05318 0.05639 Alpha virt. eigenvalues -- 0.06283 0.06418 0.06792 0.06876 0.07310 Alpha virt. eigenvalues -- 0.07558 0.07614 0.08043 0.08993 0.09124 Alpha virt. eigenvalues -- 0.09538 0.09664 0.10012 0.10304 0.10643 Alpha virt. eigenvalues -- 0.10876 0.11243 0.11459 0.12017 0.12142 Alpha virt. eigenvalues -- 0.12467 0.12811 0.13161 0.13567 0.14130 Alpha virt. eigenvalues -- 0.14797 0.15356 0.15443 0.15808 0.15867 Alpha virt. eigenvalues -- 0.16018 0.16143 0.16474 0.16839 0.17009 Alpha virt. eigenvalues -- 0.17233 0.17848 0.18217 0.18624 0.18897 Alpha virt. eigenvalues -- 0.18984 0.19238 0.19474 0.19723 0.19983 Alpha virt. eigenvalues -- 0.20317 0.20541 0.20748 0.20919 0.21221 Alpha virt. eigenvalues -- 0.21310 0.21776 0.22324 0.22837 0.22927 Alpha virt. eigenvalues -- 0.23103 0.23321 0.23599 0.23935 0.24044 Alpha virt. eigenvalues -- 0.24276 0.24796 0.25234 0.25499 0.25787 Alpha virt. eigenvalues -- 0.25925 0.26368 0.26554 0.26741 0.27082 Alpha virt. eigenvalues -- 0.27481 0.27665 0.28141 0.28561 0.28674 Alpha virt. eigenvalues -- 0.28887 0.29487 0.29792 0.30182 0.30482 Alpha virt. eigenvalues -- 0.30812 0.31546 0.31701 0.31986 0.32370 Alpha virt. eigenvalues -- 0.33034 0.33568 0.33730 0.34215 0.34583 Alpha virt. eigenvalues -- 0.35478 0.35817 0.36240 0.36430 0.36727 Alpha virt. eigenvalues -- 0.37961 0.38817 0.39727 0.40210 0.41113 Alpha virt. eigenvalues -- 0.41613 0.42202 0.42794 0.43202 0.43571 Alpha virt. eigenvalues -- 0.45075 0.45948 0.46780 0.47557 0.48002 Alpha 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-0.000856 -0.000273 -0.197085 44 H 0.000000 0.000000 0.000000 -0.000001 -0.000019 0.000363 45 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.002606 46 C 0.000002 -0.000015 -0.000013 -0.000064 -0.000114 0.003992 47 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000144 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000582 49 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000222 31 32 33 34 35 36 1 N 0.038028 -0.409448 0.000867 -0.171509 0.004525 0.002482 2 C 0.024414 0.017802 0.017505 0.081976 0.005392 -0.005977 3 C -0.016805 0.005341 -0.066242 0.096914 -0.000070 0.001056 4 H -0.000013 -0.010975 -0.006768 -0.000332 -0.000010 -0.000012 5 H -0.000011 0.001782 -0.004071 -0.000652 0.000000 0.000002 6 C -0.002254 0.029082 0.463982 -0.048302 0.000091 -0.000745 7 H -0.000003 -0.001476 -0.032256 0.000672 -0.000001 0.000000 8 C -0.010151 0.063687 0.002898 -0.048985 -0.000200 0.000177 9 H 0.000003 -0.000097 -0.000054 0.000287 0.000000 0.000000 10 H -0.000003 -0.001711 -0.000104 -0.000530 0.000000 0.000000 11 H 0.000003 -0.001333 0.000019 0.000171 0.000000 0.000000 12 C 0.024339 -0.039895 -0.002613 0.035069 -0.001328 0.001279 13 H -0.000354 0.000633 0.000001 -0.000896 0.000000 0.000001 14 H -0.001261 0.001662 0.000013 0.004295 -0.000006 0.000002 15 H 0.000347 0.013040 -0.000028 -0.024426 0.000000 0.000037 16 C -0.029749 0.011313 0.011704 -0.096586 0.000855 -0.001324 17 C 0.005404 0.036917 -0.065003 0.059504 0.000849 -0.000907 18 H -0.000060 -0.007994 -0.006728 0.004798 -0.000137 -0.000027 19 H -0.000004 0.000686 -0.004149 -0.000133 0.000004 0.000005 20 C 0.002271 0.027893 0.005055 0.024348 0.000041 -0.000111 21 H 0.000000 0.000005 -0.000059 -0.000184 -0.000004 0.000000 22 H 0.000004 -0.001290 -0.000063 0.001177 0.000000 0.000000 23 H 0.000000 -0.000575 0.000015 -0.000271 -0.000006 0.000000 24 C 0.005529 0.024553 -0.004282 -0.023240 -0.013219 0.005861 25 H 0.000011 0.000698 0.000010 -0.000139 0.000329 -0.000043 26 H -0.000148 0.000518 0.000013 0.000795 -0.000153 -0.000029 27 H 0.000058 0.011408 -0.000015 0.020477 0.004585 -0.000616 28 O -0.021636 -0.067815 0.000157 -0.074639 -0.001369 -0.000605 29 H -0.052559 -0.033023 -0.000001 -0.003344 -0.012249 0.007804 30 C 0.308812 -0.210847 0.000077 -2.201896 -0.090623 -0.089602 31 H 0.645848 -0.064758 0.000004 -0.066946 0.009437 -0.006980 32 O -0.064758 8.855901 0.000474 0.072828 0.004358 -0.004147 33 H 0.000004 0.000474 0.524017 -0.000027 0.000001 0.000000 34 C -0.066946 0.072828 -0.000027 8.544276 0.468809 0.518975 35 H 0.009437 0.004358 0.000001 0.468809 0.569121 -0.041676 36 H -0.006980 -0.004147 0.000000 0.518975 -0.041676 0.556806 37 C 0.069388 -0.000112 0.000043 -0.919133 -0.062532 -0.088458 38 H -0.000710 -0.000070 0.000000 -0.095752 -0.007977 0.008636 39 H 0.004843 -0.000328 0.000000 -0.106553 0.008880 -0.008024 40 C 0.008777 -0.009598 0.000001 0.281252 0.004191 0.001301 41 H 0.000025 -0.000027 0.000000 -0.002760 -0.000893 0.004368 42 H -0.000052 -0.000077 0.000000 -0.021853 0.004515 -0.000807 43 C 0.005126 0.001216 0.000000 -0.080720 0.003355 -0.001172 44 H 0.000013 -0.000001 0.000000 0.002056 0.000021 -0.000019 45 H -0.000038 -0.000002 0.000000 0.000493 -0.000017 0.000035 46 C 0.000097 -0.000232 0.000000 -0.068302 0.000449 0.000235 47 H 0.000000 0.000000 0.000000 0.001233 0.000001 0.000001 48 H 0.000000 0.000000 0.000000 -0.000542 0.000002 -0.000021 49 H 0.000000 0.000000 0.000000 -0.000150 -0.000016 0.000004 37 38 39 40 41 42 1 N 0.157394 0.000080 -0.000157 0.025482 -0.000015 -0.000059 2 C 0.027698 -0.001012 0.000532 0.001423 -0.000039 0.000001 3 C -0.003696 0.000242 -0.000136 -0.001825 0.000020 -0.000013 4 H 0.000487 0.000000 0.000000 -0.000070 0.000000 0.000000 5 H -0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 6 C 0.005117 -0.000016 -0.000003 -0.001765 -0.000001 0.000010 7 H -0.000009 0.000000 0.000000 0.000002 0.000000 0.000000 8 C -0.009133 -0.000056 -0.000003 -0.000446 -0.000001 0.000004 9 H 0.000006 0.000000 0.000000 0.000001 0.000000 0.000000 10 H 0.000056 0.000000 0.000000 -0.000001 0.000000 0.000000 11 H 0.000081 0.000000 0.000000 -0.000001 0.000000 0.000000 12 C -0.026506 0.000049 0.000192 0.003049 -0.000013 0.000020 13 H 0.000619 0.000000 0.000000 -0.000021 0.000000 0.000000 14 H -0.005311 0.000007 -0.000003 -0.000138 0.000000 0.000000 15 H 0.000175 0.000012 -0.000047 -0.000369 0.000000 0.000000 16 C -0.028385 -0.000899 0.000051 -0.005691 -0.000030 0.000340 17 C -0.026154 -0.000324 0.000187 0.004606 -0.000093 0.000067 18 H -0.000542 0.000001 -0.000001 0.000193 0.000000 0.000000 19 H 0.000002 0.000000 0.000000 -0.000005 0.000000 0.000000 20 C 0.023198 0.000140 -0.000049 -0.000870 0.000006 -0.000021 21 H 0.000031 0.000000 0.000000 -0.000004 0.000000 0.000000 22 H 0.000051 0.000000 0.000000 0.000010 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000014 0.000000 0.000000 24 C -0.011732 0.002196 -0.001016 -0.002896 0.000307 -0.000487 25 H 0.000693 -0.000003 0.000001 0.000143 0.000000 0.000001 26 H -0.004084 -0.000022 0.000003 -0.001517 -0.000001 0.000006 27 H 0.003439 -0.000015 0.000005 0.001139 0.000011 -0.000036 28 O -0.043535 -0.000658 0.000133 -0.006713 -0.000005 0.000021 29 H -0.053741 0.005307 -0.001524 -0.007534 0.000019 -0.000025 30 C -0.051561 0.004546 -0.000491 -0.257296 0.002871 0.006314 31 H 0.069388 -0.000710 0.004843 0.008777 0.000025 -0.000052 32 O -0.000112 -0.000070 -0.000328 -0.009598 -0.000027 -0.000077 33 H 0.000043 0.000000 0.000000 0.000001 0.000000 0.000000 34 C -0.919133 -0.095752 -0.106553 0.281252 -0.002760 -0.021853 35 H -0.062532 -0.007977 0.008880 0.004191 -0.000893 0.004515 36 H -0.088458 0.008636 -0.008024 0.001301 0.004368 -0.000807 37 C 6.847985 0.513910 0.483860 -0.709174 -0.074800 -0.083963 38 H 0.513910 0.567361 -0.043098 -0.099220 0.008811 -0.008393 39 H 0.483860 -0.043098 0.569776 -0.060077 -0.008868 0.008796 40 C -0.709174 -0.099220 -0.060077 6.382971 0.473865 0.494511 41 H -0.074800 0.008811 -0.008868 0.473865 0.573234 -0.044032 42 H -0.083963 -0.008393 0.008796 0.494511 -0.044032 0.573906 43 C 0.303292 -0.000849 0.002692 -0.234894 -0.078871 -0.079043 44 H -0.006415 0.004301 -0.001063 -0.052576 0.008906 -0.009239 45 H -0.001806 -0.001011 0.004265 -0.054100 -0.009213 0.008982 46 C -0.099802 0.001804 0.003817 0.114365 0.002376 0.006932 47 H 0.005736 -0.000017 -0.000012 0.040693 0.000000 0.000000 48 H -0.003633 0.000000 -0.000009 -0.027366 0.004448 -0.001092 49 H -0.000813 -0.000010 0.000001 -0.028965 -0.001072 0.004569 43 44 45 46 47 48 1 N 0.002699 0.000008 -0.000001 0.000362 0.000000 0.000000 2 C 0.000611 0.000006 -0.000003 -0.000014 0.000000 0.000000 3 C 0.000285 -0.000001 0.000000 -0.000005 0.000000 0.000000 4 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000062 0.000000 0.000000 -0.000003 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000290 0.000000 0.000000 0.000007 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000328 -0.000004 0.000004 -0.000034 0.000000 0.000000 13 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 14 H -0.000031 0.000000 0.000000 -0.000001 0.000000 0.000000 15 H -0.000084 0.000000 0.000000 0.000001 0.000000 0.000000 16 C -0.001208 0.000000 -0.000002 0.000018 0.000000 0.000001 17 C -0.000183 -0.000002 0.000002 -0.000010 0.000000 0.000000 18 H -0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000678 0.000000 0.000000 0.000001 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C -0.001188 0.000010 0.000004 -0.000040 0.000000 -0.000003 25 H 0.000011 0.000000 0.000000 0.000002 0.000000 0.000000 26 H -0.000045 0.000000 0.000000 -0.000015 0.000000 0.000000 27 H 0.000202 0.000000 0.000000 -0.000013 0.000000 0.000000 28 O -0.000856 -0.000001 0.000000 -0.000064 0.000000 0.000000 29 H -0.000273 -0.000019 0.000005 -0.000114 0.000000 0.000000 30 C -0.197085 0.000363 0.002606 0.003992 0.000144 -0.000582 31 H 0.005126 0.000013 -0.000038 0.000097 0.000000 0.000000 32 O 0.001216 -0.000001 -0.000002 -0.000232 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 C -0.080720 0.002056 0.000493 -0.068302 0.001233 -0.000542 35 H 0.003355 0.000021 -0.000017 0.000449 0.000001 0.000002 36 H -0.001172 -0.000019 0.000035 0.000235 0.000001 -0.000021 37 C 0.303292 -0.006415 -0.001806 -0.099802 0.005736 -0.003633 38 H -0.000849 0.004301 -0.001011 0.001804 -0.000017 0.000000 39 H 0.002692 -0.001063 0.004265 0.003817 -0.000012 -0.000009 40 C -0.234894 -0.052576 -0.054100 0.114365 0.040693 -0.027366 41 H -0.078871 0.008906 -0.009213 0.002376 0.000000 0.004448 42 H -0.079043 -0.009239 0.008982 0.006932 0.000000 -0.001092 43 C 5.775870 0.437592 0.433359 0.047337 -0.074084 -0.017425 44 H 0.437592 0.576043 -0.041100 -0.051372 -0.005032 0.008411 45 H 0.433359 -0.041100 0.575959 -0.050833 -0.005050 -0.008500 46 C 0.047337 -0.051372 -0.050833 5.490917 0.401249 0.413981 47 H -0.074084 -0.005032 -0.005050 0.401249 0.549663 -0.027071 48 H -0.017425 0.008411 -0.008500 0.413981 -0.027071 0.558988 49 H -0.017952 -0.008494 0.008382 0.412562 -0.027104 -0.035027 49 1 N 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.000002 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000008 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.000000 29 H 0.000000 30 C -0.000222 31 H 0.000000 32 O 0.000000 33 H 0.000000 34 C -0.000150 35 H -0.000016 36 H 0.000004 37 C -0.000813 38 H -0.000010 39 H 0.000001 40 C -0.028965 41 H -0.001072 42 H 0.004569 43 C -0.017952 44 H -0.008494 45 H 0.008382 46 C 0.412562 47 H -0.027104 48 H -0.035027 49 H 0.558876 Mulliken atomic charges: 1 1 N 0.572412 2 C -0.063394 3 C -0.217211 4 H 0.168847 5 H 0.164104 6 C -0.484423 7 H 0.157124 8 C -0.495658 9 H 0.166547 10 H 0.143800 11 H 0.173069 12 C -0.491942 13 H 0.162480 14 H 0.169341 15 H 0.159744 16 C -0.080430 17 C -0.226775 18 H 0.172902 19 H 0.164014 20 C -0.503981 21 H 0.167475 22 H 0.142974 23 H 0.174288 24 C -0.509923 25 H 0.161996 26 H 0.168997 27 H 0.159428 28 O -0.129692 29 H 0.171436 30 C -0.405307 31 H 0.121714 32 O -0.315966 33 H 0.165609 34 C -0.161605 35 H 0.142676 36 H 0.142236 37 C -0.128222 38 H 0.142708 39 H 0.143431 40 C -0.274854 41 H 0.141467 42 H 0.140198 43 C -0.227684 44 H 0.137605 45 H 0.137581 46 C -0.629653 47 H 0.139650 48 H 0.135440 49 H 0.135429 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.572412 2 C -0.063394 3 C 0.115739 6 C -0.161690 8 C -0.012242 12 C -0.000378 16 C -0.080430 17 C 0.110141 20 C -0.019243 24 C -0.019501 28 O -0.129692 30 C -0.112157 32 O -0.315966 34 C 0.123307 37 C 0.157917 40 C 0.006811 43 C 0.047501 46 C -0.219135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N 0.724396 2 C 0.341353 3 C 0.044059 4 H -0.004859 5 H -0.036693 6 C 0.118386 7 H -0.039870 8 C -0.026551 9 H -0.012793 10 H 0.002986 11 H 0.021089 12 C -0.018056 13 H -0.002846 14 H 0.012632 15 H 0.022889 16 C 0.341939 17 C 0.044902 18 H -0.004755 19 H -0.035630 20 C -0.024266 21 H -0.011636 22 H 0.002252 23 H 0.020781 24 C -0.024434 25 H -0.005951 26 H 0.009910 27 H 0.036563 28 O -0.857396 29 H 0.004526 30 C 0.545568 31 H -0.148602 32 O -0.972848 33 H -0.052495 34 C 0.108255 35 H -0.048372 36 H -0.069735 37 C 0.133282 38 H -0.067274 39 H -0.066120 40 C 0.144836 41 H -0.069476 42 H -0.069379 43 C 0.160165 44 H -0.068507 45 H -0.069091 46 C 0.092566 47 H -0.049469 48 H -0.038340 49 H -0.037891 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.724396 2 C 0.341353 3 C 0.002507 4 H 0.000000 5 H 0.000000 6 C 0.026021 7 H 0.000000 8 C -0.015269 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.014619 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.341939 17 C 0.004517 18 H 0.000000 19 H 0.000000 20 C -0.012869 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.016089 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O -0.857396 29 H 0.000000 30 C 0.401492 31 H 0.000000 32 O -0.972848 33 H 0.000000 34 C -0.009853 35 H 0.000000 36 H 0.000000 37 C -0.000111 38 H 0.000000 39 H 0.000000 40 C 0.005981 41 H 0.000000 42 H 0.000000 43 C 0.022567 44 H 0.000000 45 H 0.000000 46 C -0.033134 47 H 0.000000 48 H 0.000000 49 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 8034.1512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3204 Y= 0.7800 Z= -1.0694 Tot= 3.5745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1717 YY= -112.0661 ZZ= -119.7119 XY= 0.4266 XZ= -4.7767 YZ= -2.4711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8115 YY= -0.0828 ZZ= -7.7287 XY= 0.4266 XZ= -4.7767 YZ= -2.4711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.5029 YYY= -63.6028 ZZZ= -335.1336 XYY= -28.3675 XXY= -27.5024 XXZ= -127.0515 XZZ= -42.4334 YZZ= -27.1564 YYZ= -117.1948 XYZ= 2.8111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6194.1546 YYYY= -1326.2684 ZZZZ= -3596.8182 XXXY= 121.3200 XXXZ= 1630.1647 YYYX= 120.4195 YYYZ= -116.4423 ZZZX= 1620.5747 ZZZY= -132.0900 XXYY= -1243.1861 XXZZ= -1688.3479 YYZZ= -835.7165 XXYZ= -52.7252 YYXZ= 530.9050 ZZXY= 67.1373 N-N= 1.508934535223D+03 E-N=-4.868654350339D+03 KE= 7.918491417650D+02 Exact polarizability: 274.753 -0.531 260.919 -24.176 -0.374 275.002 Approx polarizability: 277.891 3.857 269.963 -4.355 2.659 313.148 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.1918 -5.5533 -0.0007 -0.0002 0.0006 4.9019 Low frequencies --- 26.4558 36.0937 43.9541 Diagonal vibrational polarizability: 13.8071971 37.9066823 144.2699610 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 -- 26.1740 35.7850 43.8437 Red. masses -- 3.6339 1.8517 2.6324 Frc consts -- 0.0015 0.0014 0.0030 IR Inten -- 0.9905 0.6214 1.1756 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 -0.04 0.00 0.02 0.01 0.00 -0.02 -0.01 2 6 0.00 -0.01 0.03 -0.03 -0.01 0.00 0.03 0.01 -0.02 3 6 -0.04 -0.01 0.09 -0.01 -0.03 -0.01 0.00 0.02 0.02 4 1 -0.10 0.01 0.08 0.00 -0.02 -0.01 -0.03 -0.02 0.01 5 1 -0.04 -0.01 0.14 -0.03 -0.05 -0.02 0.02 0.05 0.02 6 6 -0.01 -0.01 0.10 0.02 -0.05 -0.02 -0.03 0.04 0.07 7 1 0.05 -0.03 0.12 0.01 -0.06 -0.02 0.00 0.08 0.09 8 6 0.08 -0.03 0.06 -0.05 -0.02 0.00 0.08 0.06 -0.02 9 1 0.08 -0.03 0.11 -0.07 -0.04 -0.01 0.10 0.08 -0.03 10 1 0.11 -0.04 0.08 -0.03 -0.04 -0.01 0.07 0.09 0.02 11 1 0.11 -0.04 0.02 -0.06 0.00 0.00 0.10 0.06 -0.05 12 6 -0.04 0.01 0.02 -0.06 0.01 0.01 0.06 -0.02 -0.07 13 1 -0.05 0.00 0.07 -0.08 -0.01 0.00 0.09 0.01 -0.06 14 1 -0.02 0.01 -0.02 -0.07 0.03 0.02 0.09 -0.04 -0.12 15 1 -0.09 0.03 0.01 -0.04 0.02 0.01 0.01 -0.06 -0.08 16 6 0.04 0.00 -0.04 0.03 0.01 0.00 -0.04 -0.01 0.03 17 6 -0.01 0.00 0.02 0.05 -0.02 -0.01 -0.06 0.01 0.07 18 1 -0.07 0.02 0.01 0.05 -0.01 -0.01 -0.09 -0.02 0.06 19 1 0.02 -0.01 0.03 0.07 -0.03 -0.01 -0.09 0.02 0.10 20 6 0.13 -0.02 -0.03 0.03 0.00 0.00 -0.01 0.04 0.04 21 1 0.15 -0.03 -0.04 0.06 0.00 0.00 -0.04 0.04 0.06 22 1 0.15 -0.04 0.03 0.01 -0.03 -0.01 0.02 0.08 0.06 23 1 0.16 -0.03 -0.07 0.01 0.02 0.00 0.03 0.02 0.01 24 6 0.02 0.02 -0.12 0.06 0.04 0.00 -0.07 -0.05 0.02 25 1 0.05 0.01 -0.11 0.08 0.03 0.00 -0.09 -0.04 0.04 26 1 0.06 0.03 -0.18 0.05 0.06 0.01 -0.05 -0.06 0.00 27 1 -0.05 0.02 -0.14 0.06 0.05 0.01 -0.08 -0.06 0.01 28 8 0.05 0.01 -0.10 -0.01 0.04 0.01 0.02 -0.03 -0.05 29 1 -0.07 0.10 -0.13 0.03 -0.04 0.02 -0.02 -0.08 -0.06 30 6 -0.09 0.05 -0.12 0.01 0.03 0.02 -0.03 -0.08 -0.05 31 1 -0.12 0.04 -0.15 0.03 0.06 0.09 -0.03 -0.08 -0.05 32 8 -0.08 0.04 -0.07 0.01 0.04 0.01 -0.03 -0.08 -0.04 33 1 -0.04 -0.01 0.14 0.03 -0.06 -0.02 -0.06 0.05 0.10 34 6 -0.08 0.05 -0.10 -0.03 0.07 -0.06 -0.03 -0.07 -0.06 35 1 -0.09 0.05 -0.08 -0.12 0.00 -0.17 -0.07 -0.10 -0.11 36 1 -0.05 0.04 -0.11 -0.01 0.22 -0.09 0.01 0.00 -0.09 37 6 -0.07 0.04 -0.06 0.03 -0.02 0.06 0.00 -0.07 0.04 38 1 -0.12 0.09 -0.05 0.04 -0.21 0.09 -0.02 -0.21 0.08 39 1 -0.04 0.02 -0.12 0.13 0.07 0.20 0.03 -0.01 0.16 40 6 -0.02 -0.01 0.03 -0.04 0.03 -0.06 0.01 0.03 -0.05 41 1 0.05 -0.04 0.00 -0.03 0.26 -0.11 0.05 0.20 -0.11 42 1 -0.06 0.01 0.08 -0.18 -0.07 -0.23 -0.04 -0.05 -0.20 43 6 0.01 -0.04 0.10 0.04 -0.10 0.09 0.04 0.03 0.12 44 1 -0.07 0.01 0.13 0.04 -0.35 0.14 0.01 -0.16 0.17 45 1 0.06 -0.06 0.04 0.19 0.01 0.27 0.09 0.13 0.30 46 6 0.07 -0.09 0.23 -0.05 -0.06 -0.05 0.05 0.18 -0.02 47 1 0.09 -0.12 0.28 0.02 -0.15 0.06 0.07 0.18 0.12 48 1 0.15 -0.14 0.20 -0.04 0.19 -0.10 0.08 0.38 -0.07 49 1 0.02 -0.07 0.30 -0.19 -0.17 -0.23 0.00 0.08 -0.20 4 5 6 A A A Frequencies -- 74.3763 97.8707 109.5783 Red. masses -- 2.9747 3.0445 2.1091 Frc consts -- 0.0097 0.0172 0.0149 IR Inten -- 0.2976 2.5455 1.1543 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 0.04 0.01 0.03 0.00 -0.02 0.03 0.01 2 6 0.03 0.00 0.01 0.00 0.01 0.05 -0.03 0.01 0.01 3 6 0.06 0.01 -0.04 0.03 0.03 -0.01 -0.03 0.00 0.01 4 1 0.10 0.03 -0.03 0.06 0.10 0.00 -0.03 -0.02 0.01 5 1 0.05 0.01 -0.06 0.01 0.00 0.01 -0.03 -0.01 0.01 6 6 0.03 0.01 -0.08 0.05 0.00 -0.10 -0.02 0.00 0.04 7 1 -0.03 0.01 -0.10 -0.02 -0.04 -0.13 0.01 0.00 0.05 8 6 -0.03 -0.01 0.00 -0.05 -0.09 0.06 -0.04 0.01 0.01 9 1 -0.01 0.00 -0.02 0.02 -0.04 0.10 -0.07 -0.01 0.00 10 1 -0.06 0.00 -0.03 -0.13 -0.08 -0.04 -0.02 -0.01 0.01 11 1 -0.05 -0.03 0.04 -0.06 -0.21 0.12 -0.05 0.04 0.01 12 6 0.06 0.00 0.05 0.00 0.05 0.15 -0.05 0.02 0.01 13 1 0.06 0.00 0.02 -0.08 0.00 0.05 -0.07 0.00 -0.03 14 1 0.04 -0.02 0.08 -0.11 0.11 0.29 -0.07 0.05 0.04 15 1 0.10 0.00 0.06 0.15 0.08 0.19 -0.01 0.00 0.02 16 6 -0.01 0.00 0.05 0.03 0.04 0.01 0.00 0.02 -0.01 17 6 0.03 0.00 -0.01 0.07 0.02 -0.05 -0.01 0.01 0.01 18 1 0.08 -0.02 0.01 0.12 0.01 -0.03 -0.03 0.02 0.01 19 1 0.01 0.00 -0.01 0.07 0.02 -0.05 0.00 0.00 0.01 20 6 -0.10 0.02 0.04 -0.02 0.04 0.00 0.05 -0.02 -0.01 21 1 -0.05 0.02 0.06 0.09 0.04 0.02 0.02 -0.02 -0.04 22 1 -0.14 -0.02 -0.03 -0.09 -0.06 -0.06 0.08 0.01 0.04 23 1 -0.16 0.07 0.09 -0.10 0.14 0.04 0.09 -0.06 -0.03 24 6 0.01 -0.01 0.13 0.06 0.05 0.07 0.01 0.04 -0.07 25 1 -0.04 -0.02 0.05 0.06 0.05 0.03 0.05 0.04 -0.02 26 1 -0.04 -0.07 0.24 0.03 0.05 0.12 0.04 0.09 -0.13 27 1 0.12 0.03 0.16 0.12 0.08 0.08 -0.07 0.01 -0.08 28 8 0.01 -0.02 0.04 0.04 0.05 -0.07 -0.04 0.03 0.03 29 1 0.08 -0.17 0.00 -0.06 0.06 -0.11 0.09 -0.25 0.07 30 6 0.01 -0.04 0.02 -0.06 -0.03 -0.10 0.07 -0.06 0.06 31 1 0.02 0.01 0.13 -0.04 -0.06 -0.20 0.18 0.01 0.20 32 8 0.01 -0.04 0.04 -0.07 0.02 -0.06 0.01 0.06 0.00 33 1 0.07 0.02 -0.13 0.11 0.01 -0.17 -0.03 -0.01 0.06 34 6 -0.07 0.03 -0.14 -0.04 -0.11 -0.01 -0.04 -0.03 -0.09 35 1 -0.07 -0.03 -0.26 -0.06 -0.07 0.07 -0.17 -0.13 -0.26 36 1 -0.14 0.15 -0.13 -0.02 -0.18 -0.01 -0.04 0.21 -0.13 37 6 -0.07 0.03 -0.15 -0.04 -0.12 0.00 0.04 -0.14 0.05 38 1 -0.07 0.01 -0.14 -0.07 -0.07 0.01 0.02 -0.31 0.10 39 1 -0.07 0.04 -0.12 -0.04 -0.14 -0.04 0.15 -0.06 0.18 40 6 -0.06 0.05 -0.15 0.01 -0.12 0.05 0.02 -0.08 -0.03 41 1 -0.01 0.12 -0.19 0.04 -0.18 0.05 -0.02 -0.08 -0.01 42 1 -0.12 0.03 -0.20 0.07 -0.09 0.10 0.11 -0.08 -0.06 43 6 -0.02 0.03 -0.02 -0.03 -0.02 0.05 -0.03 0.03 -0.08 44 1 -0.14 0.07 0.03 -0.02 -0.05 0.05 -0.07 0.19 -0.10 45 1 0.05 0.01 -0.09 -0.11 0.00 0.13 -0.14 -0.03 -0.19 46 6 0.08 -0.02 0.14 0.01 0.11 -0.04 0.09 0.05 0.03 47 1 0.11 -0.04 0.24 -0.03 0.19 -0.02 0.01 0.18 -0.05 48 1 0.21 -0.08 0.09 0.00 0.17 -0.04 0.11 -0.16 0.06 49 1 0.02 0.00 0.22 0.08 0.08 -0.13 0.24 0.14 0.16 7 8 9 A A A Frequencies -- 124.2145 138.1556 143.6733 Red. masses -- 2.2278 3.5107 2.2139 Frc consts -- 0.0203 0.0395 0.0269 IR Inten -- 2.8973 18.0539 0.3792 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.02 0.01 -0.05 0.00 0.01 0.02 0.00 -0.02 2 6 -0.02 0.01 0.00 -0.05 -0.02 0.05 0.02 0.00 -0.01 3 6 -0.01 0.00 -0.01 -0.05 0.00 0.03 0.03 0.01 -0.04 4 1 0.00 -0.01 -0.01 -0.03 -0.02 0.04 0.05 0.01 -0.03 5 1 -0.01 0.01 -0.03 -0.04 0.02 0.01 0.03 0.01 -0.05 6 6 -0.01 0.01 0.02 -0.07 0.02 0.06 0.02 0.01 -0.03 7 1 0.01 0.02 0.03 -0.08 0.04 0.06 0.00 0.03 -0.04 8 6 -0.05 0.00 0.00 -0.08 -0.08 0.06 -0.01 -0.02 -0.02 9 1 -0.06 0.00 -0.01 -0.01 -0.03 0.10 0.06 0.02 0.00 10 1 -0.05 0.00 -0.02 -0.15 -0.06 -0.01 -0.08 0.00 -0.06 11 1 -0.06 0.01 0.01 -0.08 -0.19 0.10 -0.01 -0.11 0.02 12 6 -0.03 0.02 0.01 -0.07 0.02 0.11 0.03 0.01 0.02 13 1 -0.05 0.00 -0.03 -0.16 -0.05 -0.03 0.01 0.00 -0.01 14 1 -0.06 0.05 0.05 -0.19 0.11 0.24 0.00 0.02 0.06 15 1 0.02 0.01 0.02 0.10 0.01 0.15 0.08 0.02 0.03 16 6 0.01 0.01 -0.02 -0.06 0.01 0.05 0.02 0.00 -0.01 17 6 -0.01 0.02 0.00 -0.08 0.00 0.08 0.01 0.00 0.00 18 1 -0.03 0.02 -0.01 -0.10 -0.04 0.08 0.01 -0.04 0.00 19 1 0.00 0.01 0.00 -0.08 0.01 0.13 0.00 0.01 0.03 20 6 0.06 -0.02 -0.02 -0.02 0.04 0.07 0.04 0.02 0.00 21 1 -0.03 -0.02 -0.06 0.10 0.04 0.11 0.02 0.02 0.01 22 1 0.11 0.04 0.04 -0.06 -0.05 0.06 0.06 0.05 0.01 23 1 0.12 -0.11 -0.05 -0.05 0.15 0.05 0.07 0.00 -0.03 24 6 0.00 0.02 -0.08 -0.08 0.00 0.03 0.01 -0.01 -0.02 25 1 0.07 0.03 0.03 -0.15 -0.01 -0.09 0.04 0.00 0.06 26 1 0.05 0.11 -0.20 -0.10 -0.11 0.11 0.04 0.05 -0.09 27 1 -0.11 -0.06 -0.11 -0.01 0.10 0.06 -0.05 -0.07 -0.04 28 8 -0.03 0.03 0.05 -0.02 0.01 -0.06 0.03 0.01 -0.04 29 1 0.04 0.01 0.06 -0.05 0.01 -0.03 -0.08 0.16 -0.03 30 6 0.05 -0.03 0.06 0.02 -0.01 -0.07 -0.04 0.00 -0.03 31 1 0.09 -0.05 0.00 0.05 -0.01 -0.08 -0.08 -0.06 -0.16 32 8 0.03 0.03 0.06 0.01 -0.01 -0.14 -0.02 -0.02 0.00 33 1 -0.02 0.00 0.04 -0.07 0.01 0.06 0.03 0.01 -0.04 34 6 0.03 -0.11 0.11 0.13 0.00 0.00 0.03 -0.06 0.12 35 1 0.18 -0.01 0.26 0.17 0.03 0.05 0.02 -0.01 0.22 36 1 -0.06 -0.31 0.20 0.16 -0.08 0.00 0.08 -0.16 0.11 37 6 -0.05 -0.02 -0.14 0.12 0.04 -0.03 0.02 -0.05 0.14 38 1 0.03 0.17 -0.22 0.15 0.03 -0.05 0.10 -0.26 0.14 39 1 -0.20 -0.09 -0.26 0.08 0.05 -0.01 0.01 0.05 0.35 40 6 -0.03 -0.02 -0.11 0.10 0.07 -0.09 -0.09 0.09 -0.11 41 1 0.03 0.03 -0.16 0.09 0.13 -0.10 -0.16 0.32 -0.11 42 1 -0.09 -0.04 -0.14 0.07 0.04 -0.14 -0.12 -0.02 -0.32 43 6 0.01 -0.04 0.04 0.14 0.00 -0.09 -0.07 0.05 -0.06 44 1 -0.07 -0.16 0.10 0.14 -0.01 -0.08 -0.13 0.11 -0.04 45 1 0.07 0.02 0.14 0.20 0.00 -0.11 -0.02 0.02 -0.14 46 6 0.06 0.05 0.02 0.11 -0.07 -0.05 -0.02 -0.04 0.09 47 1 0.11 0.02 0.21 0.14 -0.13 -0.05 -0.02 -0.06 0.08 48 1 0.18 0.22 -0.07 0.12 -0.07 -0.06 0.02 -0.17 0.09 49 1 -0.04 -0.03 -0.11 0.05 -0.07 -0.03 -0.04 0.02 0.22 10 11 12 A A A Frequencies -- 146.1226 164.6694 197.5869 Red. masses -- 2.5669 1.0777 2.2125 Frc consts -- 0.0323 0.0172 0.0509 IR Inten -- 0.5867 0.4448 24.7164 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 -0.01 0.01 0.00 0.05 0.00 -0.10 2 6 -0.02 0.00 0.04 0.00 0.01 -0.01 0.01 -0.03 -0.03 3 6 -0.09 -0.01 0.14 0.01 0.00 -0.01 -0.01 -0.02 0.00 4 1 -0.22 0.12 0.11 0.02 -0.02 -0.01 -0.04 -0.01 -0.01 5 1 -0.12 -0.07 0.30 0.01 0.01 -0.03 0.00 -0.01 0.02 6 6 0.00 -0.07 0.02 0.00 0.01 0.00 -0.03 -0.01 -0.01 7 1 0.04 -0.20 0.02 -0.01 0.02 0.00 -0.05 -0.01 -0.02 8 6 0.12 0.06 0.07 0.01 -0.01 -0.01 0.09 -0.10 0.00 9 1 0.17 0.10 0.11 -0.31 -0.23 -0.05 0.29 0.04 0.12 10 1 0.12 0.10 0.14 0.34 -0.18 0.12 -0.08 -0.02 -0.09 11 1 0.19 0.03 -0.01 0.00 0.35 -0.09 0.13 -0.36 0.01 12 6 -0.08 -0.02 -0.07 0.00 0.01 0.00 -0.08 0.01 -0.03 13 1 -0.09 -0.02 -0.06 0.07 0.05 0.15 -0.18 -0.07 -0.11 14 1 -0.05 0.03 -0.15 0.10 -0.09 -0.11 -0.15 0.13 0.01 15 1 -0.14 -0.08 -0.08 -0.15 0.06 -0.04 -0.01 0.01 -0.02 16 6 0.00 0.01 -0.03 -0.01 0.00 0.01 -0.01 0.01 -0.03 17 6 0.06 0.02 -0.12 -0.01 0.00 0.01 -0.03 -0.01 0.01 18 1 0.09 0.19 -0.11 -0.01 -0.02 0.01 -0.05 -0.06 0.00 19 1 0.12 -0.04 -0.26 -0.02 0.00 0.03 -0.02 0.00 0.06 20 6 -0.15 -0.01 -0.06 0.00 -0.03 0.01 0.02 0.13 0.00 21 1 -0.20 -0.01 -0.09 0.34 -0.05 0.05 0.30 0.13 0.15 22 1 -0.16 0.02 -0.14 -0.17 -0.32 -0.07 -0.11 -0.08 -0.09 23 1 -0.19 -0.05 0.02 -0.16 0.25 0.04 -0.10 0.42 -0.03 24 6 0.04 0.03 0.08 0.00 0.02 -0.01 -0.07 -0.07 -0.01 25 1 0.04 0.02 0.05 -0.06 0.00 -0.18 -0.20 -0.06 -0.14 26 1 -0.01 0.04 0.16 -0.04 -0.10 0.11 -0.08 -0.23 0.08 27 1 0.14 0.03 0.09 0.09 0.16 0.02 0.03 0.00 0.01 28 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.03 29 1 -0.02 0.03 0.00 -0.01 0.02 0.00 0.09 0.02 0.05 30 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.06 0.05 0.07 31 1 0.03 -0.01 -0.04 0.01 0.00 -0.02 0.03 0.04 0.08 32 8 0.00 0.02 -0.02 -0.01 0.02 -0.01 0.05 0.03 0.10 33 1 0.00 -0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 34 6 0.03 -0.04 0.05 0.01 -0.02 0.03 -0.01 0.03 0.03 35 1 0.05 -0.01 0.10 0.02 0.00 0.06 -0.03 0.02 0.01 36 1 0.03 -0.10 0.06 0.01 -0.05 0.04 -0.06 0.07 0.04 37 6 0.03 -0.03 0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.01 38 1 0.07 -0.07 -0.01 0.02 -0.03 0.00 0.01 -0.01 -0.02 39 1 0.01 -0.02 0.05 -0.01 -0.02 0.02 0.01 -0.02 -0.02 40 6 0.00 0.00 -0.07 -0.01 -0.01 -0.02 -0.03 -0.04 0.00 41 1 -0.02 0.08 -0.07 -0.02 0.02 -0.02 -0.03 -0.04 0.00 42 1 -0.02 -0.03 -0.13 -0.01 -0.02 -0.05 -0.03 -0.03 0.01 43 6 0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.04 -0.02 0.01 44 1 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.06 -0.01 0.02 45 1 0.02 0.00 -0.04 -0.01 0.00 0.00 -0.06 -0.01 0.02 46 6 0.05 0.00 0.01 0.01 0.01 0.01 0.01 0.03 0.01 47 1 0.05 0.01 0.04 0.01 0.02 0.03 -0.01 0.07 0.04 48 1 0.09 -0.02 -0.01 0.03 0.01 0.00 0.03 0.03 0.00 49 1 0.04 0.00 0.03 0.02 0.01 0.01 0.04 0.03 0.00 13 14 15 A A A Frequencies -- 216.1168 223.8554 236.1661 Red. masses -- 1.8142 1.2528 1.4981 Frc consts -- 0.0499 0.0370 0.0492 IR Inten -- 0.0959 5.4004 6.6765 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 2 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 3 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.03 0.00 0.01 4 1 0.02 -0.05 -0.01 0.00 0.01 0.00 -0.06 0.03 0.01 5 1 0.00 -0.02 -0.04 0.00 0.01 0.01 -0.04 -0.01 0.05 6 6 -0.01 -0.02 0.01 -0.02 0.01 -0.01 -0.01 -0.02 -0.01 7 1 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.03 -0.04 -0.02 8 6 -0.05 -0.01 -0.01 0.02 -0.05 0.02 -0.01 -0.04 0.01 9 1 0.04 0.05 -0.01 -0.06 -0.11 0.04 0.16 0.07 0.07 10 1 -0.15 0.03 -0.06 0.12 -0.10 0.04 -0.18 0.03 -0.08 11 1 -0.07 -0.11 0.04 0.03 0.04 -0.02 0.00 -0.26 0.06 12 6 0.03 -0.03 0.00 -0.01 0.00 0.03 0.05 -0.04 0.00 13 1 0.21 0.10 0.34 0.03 0.02 0.13 0.27 0.12 0.35 14 1 0.25 -0.27 -0.22 0.05 -0.06 -0.03 0.30 -0.32 -0.23 15 1 -0.29 0.07 -0.08 -0.10 0.05 0.00 -0.28 0.05 -0.09 16 6 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.02 -0.01 17 6 0.00 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 18 1 0.00 -0.02 0.02 -0.03 -0.01 0.00 0.01 -0.01 0.00 19 1 0.00 -0.01 0.02 -0.03 0.00 0.00 0.02 0.00 0.01 20 6 -0.01 0.01 0.02 -0.04 0.03 0.00 0.02 0.06 0.01 21 1 -0.19 0.02 -0.01 0.08 0.03 0.05 0.10 0.06 0.06 22 1 0.08 0.17 0.06 -0.12 -0.08 -0.07 -0.01 0.01 -0.01 23 1 0.08 -0.14 0.00 -0.12 0.16 0.02 0.00 0.15 -0.02 24 6 -0.02 -0.03 0.03 0.00 0.02 0.01 0.02 0.05 0.00 25 1 -0.06 -0.03 -0.01 0.24 0.06 0.48 0.07 0.05 0.02 26 1 -0.03 -0.08 0.08 0.11 0.40 -0.33 0.02 0.09 -0.02 27 1 0.02 0.00 0.04 -0.28 -0.35 -0.09 0.01 0.04 -0.01 28 8 0.00 -0.02 0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 29 1 -0.04 0.27 -0.06 0.02 0.08 -0.04 0.01 -0.22 0.08 30 6 -0.03 0.14 -0.04 -0.01 0.02 -0.02 0.04 -0.08 0.05 31 1 -0.12 0.09 -0.14 -0.10 -0.01 -0.06 0.16 -0.02 0.16 32 8 0.00 0.06 0.01 0.01 -0.06 0.05 -0.02 0.05 -0.05 33 1 -0.01 -0.02 0.01 -0.01 0.02 -0.03 0.01 -0.02 -0.03 34 6 -0.01 0.08 0.03 0.00 0.02 -0.02 0.01 -0.06 0.00 35 1 -0.06 0.11 0.11 -0.03 0.02 -0.02 0.05 -0.07 -0.04 36 1 0.00 0.03 0.04 0.00 0.03 -0.03 -0.01 -0.03 0.01 37 6 0.04 -0.03 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 38 1 0.08 -0.07 -0.02 0.01 -0.01 0.00 -0.03 0.04 0.00 39 1 0.11 -0.02 -0.01 0.03 0.01 0.00 -0.07 -0.01 -0.01 40 6 -0.01 -0.08 -0.04 0.02 0.00 0.00 0.01 0.04 0.02 41 1 -0.03 -0.05 -0.04 0.02 0.00 0.00 0.02 0.01 0.02 42 1 -0.03 -0.09 -0.05 0.02 0.00 0.00 0.04 0.04 0.03 43 6 -0.02 -0.06 -0.03 0.02 -0.01 -0.01 0.01 0.04 0.00 44 1 -0.05 -0.05 -0.01 0.03 -0.01 -0.01 0.02 0.04 -0.01 45 1 -0.05 -0.05 -0.01 0.02 -0.01 -0.01 0.02 0.03 -0.02 46 6 0.09 0.04 -0.02 0.03 0.00 -0.02 -0.04 -0.02 0.01 47 1 0.05 0.16 0.03 0.02 0.01 -0.03 0.02 -0.12 0.07 48 1 0.15 0.01 -0.04 0.02 -0.02 -0.01 -0.02 0.06 -0.01 49 1 0.19 0.05 -0.03 0.05 0.00 -0.01 -0.17 -0.06 -0.01 16 17 18 A A A Frequencies -- 245.1141 262.6256 276.8691 Red. masses -- 1.1250 2.8322 1.7285 Frc consts -- 0.0398 0.1151 0.0781 IR Inten -- 0.0816 29.9560 1.3922 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.03 0.03 -0.01 0.04 0.01 -0.04 2 6 0.00 0.00 0.00 -0.04 0.03 0.00 -0.01 -0.01 0.01 3 6 0.01 0.00 0.00 -0.07 0.06 0.02 0.01 -0.02 0.00 4 1 0.02 -0.01 0.00 -0.13 0.13 0.01 0.03 -0.02 0.01 5 1 0.01 0.00 -0.01 -0.07 0.04 0.11 0.00 -0.02 -0.02 6 6 0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 -0.03 -0.02 7 1 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 8 6 0.00 0.01 0.00 -0.05 -0.05 0.01 -0.02 0.00 0.01 9 1 -0.02 -0.01 -0.01 -0.04 -0.05 0.06 -0.29 -0.19 -0.07 10 1 0.03 0.00 0.02 -0.07 -0.07 -0.06 0.24 -0.12 0.14 11 1 0.00 0.04 -0.01 -0.06 -0.10 0.04 -0.04 0.34 -0.05 12 6 -0.01 0.00 0.00 -0.05 0.02 -0.01 -0.07 0.04 0.06 13 1 -0.04 -0.02 -0.04 0.05 0.09 0.21 -0.06 0.03 0.22 14 1 -0.04 0.04 0.03 0.10 -0.11 -0.17 -0.01 -0.01 -0.01 15 1 0.04 -0.01 0.01 -0.27 0.08 -0.07 -0.18 0.14 0.02 16 6 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.04 0.09 -0.05 0.02 0.00 -0.02 18 1 0.00 -0.01 0.00 0.06 0.17 -0.04 0.04 0.04 -0.02 19 1 0.00 0.00 0.01 0.05 0.06 -0.13 0.04 -0.01 -0.06 20 6 -0.01 -0.01 0.00 0.08 -0.02 -0.02 0.01 0.08 0.00 21 1 -0.02 -0.01 0.00 0.03 -0.02 -0.06 -0.31 0.10 -0.01 22 1 0.00 0.00 0.00 0.12 0.01 0.06 0.16 0.34 0.07 23 1 0.00 -0.02 0.00 0.13 -0.09 -0.05 0.16 -0.17 -0.05 24 6 0.00 -0.01 0.00 -0.02 -0.03 -0.02 -0.06 -0.11 0.05 25 1 0.01 0.00 0.03 -0.20 -0.04 -0.26 -0.16 -0.07 0.14 26 1 0.00 0.01 -0.01 -0.06 -0.28 0.16 -0.03 -0.14 0.01 27 1 -0.02 -0.03 0.00 0.15 0.13 0.03 -0.07 -0.23 0.03 28 8 0.01 0.00 0.00 -0.02 0.10 0.06 0.06 -0.01 -0.06 29 1 -0.01 0.03 -0.01 0.06 0.13 -0.12 0.04 -0.09 0.02 30 6 -0.01 0.02 -0.01 -0.04 -0.05 -0.05 0.04 -0.02 0.01 31 1 -0.02 0.01 -0.01 -0.23 -0.12 -0.18 0.10 0.00 0.06 32 8 0.00 0.00 0.00 0.02 -0.18 0.16 0.01 0.06 -0.01 33 1 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 -0.02 -0.03 34 6 0.00 0.02 0.00 -0.02 -0.04 -0.06 0.00 -0.04 -0.01 35 1 -0.03 0.01 -0.01 -0.02 -0.05 -0.07 0.00 -0.04 -0.02 36 1 0.01 0.04 -0.01 0.01 -0.02 -0.08 -0.01 -0.02 0.00 37 6 0.01 -0.01 0.03 0.00 -0.02 0.01 -0.01 -0.01 0.00 38 1 0.01 -0.03 0.03 -0.05 -0.05 0.04 -0.03 0.01 0.00 39 1 0.04 -0.01 0.03 0.01 0.00 0.05 -0.04 -0.01 0.00 40 6 0.01 -0.03 0.03 0.05 0.03 0.01 0.01 0.02 0.00 41 1 -0.04 -0.12 0.07 0.06 0.01 0.01 0.03 0.02 0.00 42 1 0.09 0.02 0.10 0.08 0.03 0.01 0.02 0.02 0.00 43 6 -0.03 0.03 -0.07 0.06 0.03 -0.02 0.01 0.03 0.01 44 1 -0.04 0.13 -0.09 0.08 0.04 -0.04 0.02 0.02 0.01 45 1 -0.09 -0.02 -0.15 0.06 0.02 -0.05 0.02 0.03 0.01 46 6 0.01 0.00 0.01 0.01 -0.03 -0.02 -0.03 -0.01 0.01 47 1 0.21 -0.24 0.48 0.05 -0.10 0.00 -0.02 -0.05 -0.03 48 1 0.31 0.38 -0.20 0.01 0.01 -0.03 -0.07 -0.01 0.03 49 1 -0.44 -0.17 -0.18 -0.07 -0.05 -0.03 -0.06 -0.01 0.03 19 20 21 A A A Frequencies -- 290.6005 294.0486 310.7982 Red. masses -- 2.1671 2.3030 3.0013 Frc consts -- 0.1078 0.1173 0.1708 IR Inten -- 0.1733 2.4360 11.9879 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.02 0.03 0.04 0.00 -0.05 0.04 0.02 0.04 2 6 -0.02 -0.01 0.05 0.01 -0.01 -0.04 0.02 0.01 0.03 3 6 -0.05 0.00 0.08 -0.01 -0.03 0.01 0.09 -0.08 -0.03 4 1 -0.13 0.11 0.06 -0.05 -0.17 -0.01 0.20 -0.18 0.00 5 1 -0.08 -0.07 0.20 0.01 0.01 -0.03 0.09 -0.05 -0.18 6 6 0.02 -0.06 -0.04 0.01 0.01 0.22 0.02 -0.04 0.02 7 1 -0.03 -0.16 -0.06 0.28 0.06 0.33 0.02 0.00 0.02 8 6 -0.09 0.13 0.01 -0.12 -0.04 -0.07 -0.01 0.07 0.01 9 1 -0.13 0.11 -0.16 -0.13 -0.05 -0.13 0.15 0.17 0.00 10 1 -0.10 0.17 0.08 -0.16 -0.05 -0.14 -0.16 0.16 -0.02 11 1 -0.14 0.25 0.04 -0.20 -0.04 0.03 -0.01 -0.09 0.05 12 6 0.09 -0.07 0.04 0.07 0.00 0.04 -0.05 0.03 -0.02 13 1 0.11 -0.02 -0.13 0.08 0.02 0.00 -0.07 0.01 0.05 14 1 0.03 -0.07 0.15 0.03 -0.05 0.12 -0.01 0.06 -0.10 15 1 0.24 -0.15 0.08 0.15 0.02 0.06 -0.14 0.05 -0.04 16 6 0.02 -0.01 -0.02 0.02 0.01 -0.05 0.00 -0.01 -0.01 17 6 0.05 -0.01 -0.06 0.01 0.05 -0.04 -0.01 -0.07 0.03 18 1 0.09 0.05 -0.05 -0.07 0.23 -0.07 -0.06 -0.15 0.02 19 1 0.08 -0.04 -0.11 0.08 0.00 -0.16 0.00 -0.05 0.13 20 6 0.06 0.13 0.00 -0.09 0.02 -0.07 -0.09 0.01 -0.03 21 1 0.28 0.15 0.20 -0.01 0.02 -0.05 -0.02 0.01 0.00 22 1 -0.02 0.02 -0.09 -0.15 -0.05 -0.17 -0.17 -0.06 -0.16 23 1 -0.02 0.41 -0.07 -0.18 0.10 0.00 -0.20 0.10 0.05 24 6 -0.04 -0.08 -0.07 0.03 -0.01 0.03 -0.02 0.00 -0.08 25 1 -0.10 -0.06 -0.03 0.02 -0.01 0.04 -0.03 -0.01 -0.12 26 1 0.02 -0.13 -0.15 0.00 0.00 0.07 0.01 -0.04 -0.12 27 1 -0.11 -0.12 -0.09 0.10 -0.04 0.03 -0.09 0.04 -0.09 28 8 -0.01 -0.04 0.03 0.03 0.01 -0.03 0.03 -0.04 0.10 29 1 -0.02 0.04 -0.01 0.05 0.03 -0.03 0.06 0.15 -0.14 30 6 -0.02 0.01 -0.01 0.03 0.01 -0.01 -0.02 0.02 -0.09 31 1 -0.04 0.00 -0.03 0.01 -0.01 -0.04 -0.03 -0.04 -0.23 32 8 -0.01 -0.01 0.00 0.04 -0.01 0.02 -0.05 0.14 0.10 33 1 0.05 -0.04 -0.10 -0.17 -0.03 0.46 0.01 -0.02 0.03 34 6 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.10 -0.05 35 1 -0.01 0.02 0.01 0.00 -0.01 -0.01 -0.08 -0.07 0.01 36 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.05 -0.14 -0.05 37 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 -0.07 -0.01 38 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.11 -0.08 0.03 39 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.08 -0.05 0.04 40 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.10 0.06 0.00 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.15 0.05 -0.03 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.16 0.05 -0.04 43 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.11 0.08 -0.01 44 1 0.01 -0.01 -0.01 -0.03 0.01 0.02 0.15 0.08 -0.03 45 1 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.14 0.07 -0.04 46 6 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.02 -0.05 -0.02 47 1 0.02 0.01 0.00 -0.03 -0.01 0.01 0.03 -0.18 -0.10 48 1 0.03 0.00 -0.01 -0.04 0.01 0.02 -0.10 -0.04 0.02 49 1 0.03 0.00 -0.01 -0.05 0.00 0.02 -0.12 -0.05 0.02 22 23 24 A A A Frequencies -- 332.5317 346.5439 352.4052 Red. masses -- 2.5801 2.9915 2.6324 Frc consts -- 0.1681 0.2117 0.1926 IR Inten -- 17.5099 10.0915 3.9939 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.01 -0.10 -0.02 -0.03 -0.05 -0.02 -0.01 -0.01 2 6 -0.02 0.01 -0.02 0.00 0.00 -0.08 -0.02 0.09 0.00 3 6 -0.02 -0.02 -0.02 -0.09 0.08 0.00 0.03 0.04 -0.03 4 1 -0.01 -0.04 -0.02 -0.28 0.19 -0.04 0.07 0.01 -0.02 5 1 -0.04 -0.05 -0.04 -0.09 0.04 0.22 -0.01 0.00 -0.08 6 6 -0.01 -0.04 0.01 -0.01 0.04 0.00 0.10 0.04 0.04 7 1 0.03 0.00 0.03 0.03 0.02 0.01 0.19 0.07 0.08 8 6 0.07 0.06 0.00 0.02 -0.08 -0.08 -0.04 0.10 -0.01 9 1 0.02 0.02 -0.02 -0.05 -0.14 -0.03 0.14 0.22 0.03 10 1 0.17 0.06 0.13 0.10 -0.15 -0.12 -0.20 0.17 -0.08 11 1 0.13 0.17 -0.11 0.02 -0.05 -0.09 -0.03 -0.10 0.04 12 6 0.05 0.05 0.13 0.08 -0.01 -0.04 -0.08 0.14 0.01 13 1 0.07 0.06 0.15 0.03 -0.03 -0.22 -0.08 0.12 0.19 14 1 0.01 -0.06 0.25 -0.04 0.04 0.12 -0.01 0.12 -0.10 15 1 0.15 0.17 0.13 0.28 -0.05 0.01 -0.24 0.24 -0.04 16 6 -0.01 0.00 -0.08 -0.01 -0.04 0.01 0.02 -0.08 0.00 17 6 -0.06 -0.11 0.01 -0.01 0.03 -0.02 0.04 -0.02 -0.03 18 1 -0.16 -0.29 -0.01 0.03 0.09 -0.01 0.05 0.01 -0.02 19 1 -0.08 -0.06 0.20 -0.05 0.02 -0.11 -0.02 -0.01 -0.07 20 6 0.00 0.09 -0.08 0.10 -0.06 0.05 0.03 -0.08 0.00 21 1 -0.18 0.10 -0.05 0.16 -0.06 0.04 0.24 -0.08 0.06 22 1 0.09 0.26 -0.06 0.12 -0.10 0.16 -0.07 -0.24 -0.06 23 1 0.09 -0.03 -0.13 0.15 -0.03 -0.05 -0.07 0.12 0.00 24 6 0.09 0.09 0.01 0.03 -0.06 0.14 0.03 -0.12 0.03 25 1 0.09 0.05 -0.16 0.07 -0.04 0.27 0.02 -0.10 0.15 26 1 -0.04 0.07 0.21 -0.02 0.07 0.16 0.05 -0.08 -0.02 27 1 0.28 0.22 0.07 0.09 -0.20 0.14 0.00 -0.25 0.01 28 8 -0.07 -0.04 -0.03 -0.05 -0.04 0.02 0.01 -0.04 -0.07 29 1 -0.02 0.00 0.03 -0.01 0.08 -0.02 -0.11 -0.17 0.12 30 6 -0.04 -0.02 0.05 -0.02 0.05 0.00 -0.06 -0.05 0.08 31 1 -0.10 -0.04 0.03 0.02 0.03 -0.05 -0.01 0.00 0.20 32 8 -0.05 -0.05 0.09 -0.08 0.16 0.06 -0.08 -0.02 -0.01 33 1 -0.05 -0.03 0.06 -0.03 0.01 0.03 0.02 0.02 0.13 34 6 -0.03 0.00 0.02 -0.07 -0.03 0.01 -0.02 0.02 0.04 35 1 -0.01 -0.01 -0.01 -0.10 -0.02 0.05 0.01 0.00 0.00 36 1 -0.03 0.02 0.02 -0.09 -0.04 0.02 -0.02 0.04 0.04 37 6 -0.01 0.01 0.01 -0.04 -0.04 0.00 -0.01 0.04 0.02 38 1 -0.01 0.01 0.02 -0.07 -0.04 0.01 0.00 0.06 0.01 39 1 -0.01 0.01 0.02 -0.07 -0.04 0.02 -0.03 0.03 0.01 40 6 0.02 0.01 0.00 0.06 0.04 -0.01 -0.01 0.01 0.01 41 1 0.01 0.01 0.01 0.10 0.03 -0.03 -0.04 0.01 0.02 42 1 0.01 0.01 0.00 0.10 0.03 -0.03 -0.04 0.02 0.03 43 6 0.04 -0.02 -0.03 0.09 0.04 -0.02 0.02 -0.05 -0.04 44 1 0.05 -0.01 -0.03 0.12 0.03 -0.03 0.03 -0.05 -0.04 45 1 0.05 -0.02 -0.03 0.11 0.03 -0.04 0.04 -0.04 -0.03 46 6 0.06 -0.01 -0.03 0.03 -0.03 -0.03 0.08 -0.01 -0.04 47 1 0.05 0.01 -0.02 0.05 -0.10 -0.07 0.06 0.07 0.01 48 1 0.08 -0.01 -0.04 -0.02 -0.03 -0.01 0.13 -0.01 -0.06 49 1 0.08 -0.01 -0.04 -0.02 -0.03 -0.01 0.14 -0.01 -0.06 25 26 27 A A A Frequencies -- 365.0745 374.0750 382.7437 Red. masses -- 3.7942 3.8417 2.4810 Frc consts -- 0.2979 0.3167 0.2141 IR Inten -- 4.4100 14.7329 4.8304 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 -0.02 0.01 0.01 0.07 -0.01 -0.05 -0.01 0.05 2 6 0.05 -0.05 0.05 0.00 -0.02 -0.03 0.01 -0.05 -0.01 3 6 0.02 0.01 0.05 -0.02 -0.05 0.00 0.08 -0.06 -0.09 4 1 -0.01 0.03 0.04 -0.07 -0.03 -0.01 0.26 -0.24 -0.04 5 1 0.07 0.06 0.10 -0.05 -0.09 0.05 0.12 0.02 -0.31 6 6 -0.05 0.03 -0.02 0.02 -0.08 0.00 0.03 0.00 0.05 7 1 -0.13 0.00 -0.05 -0.03 -0.09 -0.02 0.19 0.05 0.12 8 6 -0.12 -0.05 -0.01 0.05 -0.02 -0.02 0.10 -0.07 0.02 9 1 -0.24 -0.13 -0.13 0.07 -0.01 0.01 0.07 -0.10 0.09 10 1 -0.09 -0.10 -0.07 0.06 -0.02 -0.01 0.17 -0.09 0.08 11 1 -0.24 0.08 0.12 0.08 -0.04 -0.06 0.16 -0.05 -0.08 12 6 -0.03 -0.09 -0.10 0.14 -0.05 0.03 -0.01 -0.05 0.00 13 1 -0.09 -0.13 -0.21 0.20 0.02 -0.07 -0.04 -0.08 -0.02 14 1 -0.04 0.06 -0.17 0.09 -0.14 0.16 -0.03 -0.01 0.01 15 1 -0.06 -0.23 -0.09 0.28 -0.06 0.07 0.01 -0.05 0.00 16 6 0.00 0.07 0.02 0.02 0.02 0.06 -0.01 0.05 0.00 17 6 -0.01 0.07 0.01 0.05 -0.03 0.06 0.06 0.09 -0.09 18 1 -0.01 0.09 0.01 0.06 -0.07 0.06 0.12 0.35 -0.08 19 1 0.02 0.06 -0.01 0.09 -0.04 0.10 0.14 0.00 -0.32 20 6 -0.03 0.04 0.01 -0.11 -0.09 0.02 0.03 0.10 0.02 21 1 -0.12 0.03 -0.05 -0.18 -0.10 -0.11 -0.01 0.12 0.08 22 1 0.00 0.09 0.01 -0.14 -0.09 -0.06 0.08 0.16 0.07 23 1 -0.01 -0.06 0.04 -0.18 -0.19 0.18 0.09 0.10 -0.06 24 6 0.02 0.14 -0.04 -0.10 -0.07 -0.08 -0.05 0.02 -0.01 25 1 0.08 0.11 -0.14 -0.20 -0.05 -0.09 -0.10 0.03 -0.02 26 1 0.00 0.15 -0.02 0.02 -0.21 -0.19 -0.02 -0.03 -0.03 27 1 0.01 0.26 -0.03 -0.24 -0.06 -0.10 -0.07 0.02 -0.02 28 8 0.20 -0.12 -0.11 0.01 0.28 -0.12 -0.09 0.00 0.09 29 1 -0.07 -0.11 0.10 -0.04 -0.09 0.09 -0.10 -0.07 0.04 30 6 -0.07 -0.04 0.10 -0.03 -0.02 0.08 -0.07 -0.03 0.01 31 1 -0.05 -0.01 0.17 0.02 0.01 0.14 -0.02 -0.01 0.06 32 8 -0.09 0.00 0.09 -0.06 0.04 0.05 -0.07 0.00 -0.05 33 1 0.01 0.06 -0.10 0.06 -0.11 -0.04 -0.07 -0.02 0.18 34 6 -0.05 0.01 0.05 -0.05 0.01 0.03 -0.03 0.00 0.02 35 1 -0.02 -0.01 0.01 -0.04 -0.01 -0.01 -0.01 -0.01 0.01 36 1 -0.06 0.03 0.05 -0.06 0.04 0.03 -0.02 0.00 0.01 37 6 -0.04 0.04 0.04 -0.03 0.02 0.02 -0.03 0.03 0.03 38 1 -0.04 0.05 0.04 -0.04 0.04 0.02 -0.04 0.04 0.03 39 1 -0.06 0.04 0.04 -0.06 0.02 0.02 -0.05 0.03 0.03 40 6 0.00 0.03 0.02 0.00 0.03 0.01 -0.01 0.02 0.02 41 1 -0.03 0.03 0.03 -0.01 0.02 0.02 -0.03 0.02 0.03 42 1 -0.03 0.03 0.03 -0.01 0.03 0.02 -0.04 0.02 0.02 43 6 0.05 -0.05 -0.05 0.04 -0.03 -0.03 0.02 -0.03 -0.03 44 1 0.07 -0.05 -0.06 0.06 -0.03 -0.04 0.03 -0.03 -0.03 45 1 0.08 -0.05 -0.05 0.06 -0.03 -0.04 0.04 -0.03 -0.03 46 6 0.11 -0.02 -0.06 0.07 -0.02 -0.04 0.06 -0.01 -0.03 47 1 0.08 0.06 -0.01 0.06 0.03 -0.01 0.04 0.04 0.00 48 1 0.17 -0.02 -0.08 0.10 -0.02 -0.05 0.10 -0.01 -0.05 49 1 0.17 -0.02 -0.08 0.11 -0.02 -0.05 0.10 -0.01 -0.05 28 29 30 A A A Frequencies -- 419.6187 426.9386 453.4506 Red. masses -- 2.7235 2.4171 2.8991 Frc consts -- 0.2825 0.2596 0.3512 IR Inten -- 4.6735 1.3056 8.6459 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 0.01 0.01 0.01 -0.06 -0.03 0.00 2 6 -0.04 -0.04 0.11 0.05 0.02 -0.01 0.00 0.01 0.01 3 6 0.07 0.02 -0.02 0.01 0.07 0.06 0.02 0.06 0.01 4 1 0.30 -0.09 0.04 -0.15 0.22 0.02 -0.01 0.12 0.00 5 1 0.10 0.11 -0.25 -0.01 0.01 0.27 -0.01 0.00 0.07 6 6 -0.04 0.09 -0.01 0.09 0.04 0.01 0.12 0.04 0.02 7 1 -0.05 0.14 -0.01 0.06 0.04 0.00 0.16 0.07 0.04 8 6 -0.04 0.03 0.13 -0.02 -0.11 -0.01 -0.01 -0.05 0.02 9 1 -0.03 0.04 0.07 -0.16 -0.20 0.02 -0.08 -0.10 0.04 10 1 -0.04 0.06 0.20 0.06 -0.21 -0.11 0.05 -0.10 -0.01 11 1 -0.03 0.07 0.11 -0.09 -0.04 0.07 -0.02 -0.01 0.03 12 6 -0.01 -0.15 -0.04 0.00 0.03 -0.07 -0.01 0.00 -0.03 13 1 0.02 -0.11 -0.18 -0.05 -0.01 -0.10 -0.04 -0.03 -0.07 14 1 0.02 -0.09 -0.13 0.00 0.12 -0.13 -0.01 0.06 -0.07 15 1 -0.05 -0.37 -0.03 -0.04 -0.04 -0.07 -0.04 -0.06 -0.03 16 6 0.04 -0.03 -0.10 0.07 0.00 -0.04 0.03 -0.01 0.02 17 6 -0.08 0.01 -0.01 0.02 -0.05 0.07 0.06 -0.01 0.03 18 1 -0.18 -0.12 -0.04 -0.09 -0.33 0.05 0.07 -0.07 0.03 19 1 -0.13 0.06 0.12 -0.07 0.04 0.34 0.00 0.02 0.07 20 6 0.05 0.00 -0.12 -0.06 0.08 -0.07 -0.05 0.06 0.02 21 1 0.09 0.00 -0.07 -0.22 0.10 -0.04 -0.17 0.07 0.06 22 1 0.03 -0.03 -0.14 -0.04 0.20 -0.19 -0.03 0.15 -0.06 23 1 0.03 0.05 -0.13 -0.09 0.01 0.01 -0.06 0.01 0.06 24 6 0.07 -0.09 0.08 0.04 -0.07 -0.03 0.02 0.00 -0.07 25 1 0.03 -0.06 0.17 -0.04 -0.05 -0.02 0.00 -0.01 -0.14 26 1 -0.01 -0.05 0.19 0.07 -0.14 -0.04 0.07 -0.07 -0.11 27 1 0.25 -0.23 0.10 0.04 -0.11 -0.04 -0.06 0.09 -0.07 28 8 -0.02 0.12 -0.04 -0.06 0.01 0.12 -0.04 -0.02 -0.05 29 1 -0.01 0.00 0.03 -0.02 -0.08 -0.03 -0.14 0.01 0.16 30 6 0.00 0.02 0.02 -0.01 -0.05 -0.04 -0.06 0.08 0.11 31 1 0.02 0.02 0.03 0.05 -0.04 -0.02 -0.09 0.12 0.21 32 8 0.00 0.02 0.00 -0.03 0.03 -0.05 -0.02 -0.09 -0.05 33 1 -0.05 0.12 -0.01 0.09 0.05 0.01 0.07 0.02 0.08 34 6 -0.02 0.00 0.01 0.02 -0.02 -0.02 -0.06 0.08 0.08 35 1 -0.04 0.00 0.01 0.07 -0.03 -0.04 -0.16 0.08 0.11 36 1 -0.05 0.01 0.02 0.07 -0.03 -0.04 -0.17 0.09 0.14 37 6 -0.01 -0.02 0.00 -0.01 0.06 0.04 0.02 -0.13 -0.08 38 1 -0.02 -0.01 0.00 -0.02 0.06 0.04 0.08 -0.11 -0.11 39 1 -0.02 -0.02 0.00 -0.03 0.06 0.04 0.07 -0.13 -0.10 40 6 0.01 0.00 0.00 -0.05 0.02 0.03 0.10 -0.06 -0.08 41 1 0.03 0.00 -0.01 -0.10 0.03 0.06 0.21 -0.07 -0.13 42 1 0.03 0.00 -0.01 -0.10 0.03 0.05 0.21 -0.07 -0.13 43 6 0.02 0.01 0.00 -0.03 -0.05 -0.02 0.06 0.10 0.03 44 1 0.02 0.01 0.00 -0.02 -0.04 -0.02 0.05 0.09 0.04 45 1 0.02 0.01 0.00 -0.02 -0.05 -0.01 0.04 0.10 0.03 46 6 0.00 0.00 0.00 0.04 0.00 -0.02 -0.07 0.00 0.03 47 1 0.01 -0.02 -0.02 0.01 0.09 0.04 0.00 -0.18 -0.10 48 1 -0.01 0.00 0.00 0.10 0.00 -0.04 -0.20 0.00 0.09 49 1 -0.01 0.00 0.00 0.10 0.00 -0.04 -0.20 0.00 0.08 31 32 33 A A A Frequencies -- 477.0797 506.0133 517.3570 Red. masses -- 3.2791 3.1319 4.0329 Frc consts -- 0.4397 0.4725 0.6360 IR Inten -- 0.0648 5.5100 18.3403 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.09 -0.01 0.06 0.02 0.08 -0.02 -0.02 -0.03 2 6 0.11 0.09 0.05 0.11 -0.08 -0.05 -0.01 0.01 0.01 3 6 0.13 -0.06 0.13 0.00 -0.06 0.06 0.00 0.03 0.01 4 1 0.11 -0.06 0.12 -0.11 -0.07 0.02 0.00 0.05 0.01 5 1 0.10 -0.10 0.11 0.10 0.03 0.16 -0.02 0.00 0.03 6 6 0.05 -0.09 0.01 -0.14 -0.04 0.00 0.04 0.01 0.00 7 1 0.09 -0.21 0.02 -0.30 -0.10 -0.08 0.05 0.01 0.01 8 6 -0.05 -0.05 0.04 0.03 0.02 -0.12 -0.02 0.01 0.03 9 1 -0.15 -0.12 0.05 0.10 0.06 -0.25 -0.02 0.00 0.02 10 1 -0.06 -0.17 -0.19 -0.08 0.09 -0.14 -0.01 0.01 0.03 11 1 -0.18 -0.07 0.24 -0.03 0.00 -0.04 -0.02 0.02 0.03 12 6 0.08 0.11 -0.09 -0.02 0.04 0.05 -0.01 0.00 0.01 13 1 0.06 0.10 -0.16 -0.10 -0.07 0.23 0.00 0.01 0.01 14 1 0.10 0.19 -0.17 -0.04 0.06 0.07 0.00 0.00 -0.02 15 1 0.04 -0.03 -0.09 -0.05 0.27 0.02 -0.04 -0.02 0.00 16 6 -0.14 0.00 -0.05 0.04 0.10 -0.06 -0.02 -0.04 0.02 17 6 -0.06 -0.14 -0.11 -0.05 0.05 0.03 0.01 -0.02 0.00 18 1 -0.03 -0.12 -0.11 -0.14 0.01 0.00 0.04 -0.01 0.01 19 1 -0.03 -0.15 -0.10 0.07 0.03 0.11 -0.04 -0.01 -0.03 20 6 0.06 -0.02 -0.02 0.04 -0.01 -0.11 -0.02 0.00 0.05 21 1 0.15 -0.02 -0.01 0.12 -0.03 -0.19 -0.04 0.00 0.08 22 1 0.13 -0.06 0.22 -0.01 -0.11 -0.11 0.00 0.03 0.04 23 1 0.19 0.01 -0.21 -0.01 0.00 -0.06 0.00 0.00 0.03 24 6 -0.13 0.06 0.06 0.01 -0.02 0.04 0.01 0.02 -0.02 25 1 -0.11 0.07 0.11 -0.10 0.03 0.15 0.06 -0.01 -0.10 26 1 -0.18 0.12 0.12 -0.02 -0.05 0.10 0.01 0.03 -0.03 27 1 -0.05 0.00 0.08 0.11 -0.18 0.05 -0.03 0.12 -0.02 28 8 -0.02 0.04 -0.02 0.05 0.04 0.11 -0.04 -0.01 -0.03 29 1 -0.01 0.00 0.01 -0.14 -0.10 0.12 0.15 0.14 -0.02 30 6 -0.01 0.01 0.01 -0.06 0.03 0.05 0.12 0.13 -0.01 31 1 -0.02 0.01 0.02 0.00 0.09 0.19 0.11 0.11 -0.07 32 8 0.00 -0.03 0.00 0.00 -0.07 -0.13 0.23 -0.07 -0.11 33 1 -0.02 0.13 0.00 -0.01 0.01 -0.17 0.02 0.02 0.02 34 6 0.00 0.01 0.01 -0.07 0.03 0.06 -0.17 -0.06 0.03 35 1 -0.02 0.01 0.01 -0.13 0.04 0.09 -0.28 -0.02 0.14 36 1 -0.01 0.02 0.01 -0.12 0.03 0.09 -0.28 -0.07 0.09 37 6 0.00 -0.01 -0.01 -0.05 -0.05 0.00 -0.22 -0.04 0.08 38 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.01 -0.35 -0.03 0.14 39 1 0.01 -0.01 -0.01 -0.05 -0.05 -0.01 -0.33 -0.02 0.15 40 6 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.05 0.11 0.08 41 1 0.02 -0.01 -0.01 0.06 -0.01 -0.03 -0.05 0.09 0.09 42 1 0.02 -0.01 -0.01 0.06 -0.01 -0.03 -0.06 0.10 0.07 43 6 0.00 0.01 0.00 0.04 0.03 0.00 0.05 -0.02 -0.03 44 1 0.00 0.01 0.00 0.04 0.02 -0.01 0.12 -0.02 -0.07 45 1 0.00 0.01 0.00 0.04 0.02 -0.01 0.12 -0.03 -0.06 46 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.10 -0.04 -0.06 47 1 0.00 -0.01 -0.01 0.02 -0.05 -0.04 0.07 0.04 -0.01 48 1 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.16 -0.04 -0.09 49 1 -0.02 0.00 0.01 -0.02 -0.01 0.00 0.16 -0.04 -0.09 34 35 36 A A A Frequencies -- 520.0756 559.1530 606.8208 Red. masses -- 2.6784 2.2877 2.7397 Frc consts -- 0.4268 0.4214 0.5944 IR Inten -- 14.6338 3.1515 31.4063 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.04 0.00 -0.02 -0.01 -0.04 0.07 0.03 0.18 2 6 -0.13 0.13 0.01 0.03 -0.12 0.00 -0.06 0.02 -0.02 3 6 -0.08 -0.03 -0.06 0.03 0.03 -0.01 -0.10 0.02 -0.12 4 1 0.05 -0.11 -0.03 -0.11 0.24 -0.04 -0.22 0.19 -0.14 5 1 -0.15 -0.08 -0.23 0.02 -0.03 0.25 -0.14 -0.06 0.09 6 6 0.01 -0.06 0.00 0.15 0.04 -0.02 0.02 0.00 -0.04 7 1 -0.01 -0.03 0.00 0.36 0.11 0.08 0.42 0.12 0.13 8 6 -0.01 -0.02 0.08 0.00 0.04 -0.04 0.01 -0.02 0.01 9 1 -0.04 -0.04 0.31 0.09 0.10 -0.21 0.02 -0.01 0.16 10 1 0.09 -0.12 0.05 -0.09 0.17 0.08 0.09 -0.05 0.06 11 1 0.07 -0.09 -0.01 -0.01 0.07 -0.04 0.10 -0.06 -0.11 12 6 0.05 0.03 -0.04 -0.07 -0.12 0.06 -0.01 -0.02 0.00 13 1 0.18 0.18 -0.21 -0.13 -0.19 0.15 0.05 0.04 -0.02 14 1 0.05 -0.07 0.01 -0.06 -0.09 0.03 0.00 -0.08 0.03 15 1 0.16 -0.14 0.00 -0.13 -0.03 0.04 0.03 -0.04 0.01 16 6 0.05 0.18 -0.03 -0.03 0.12 -0.02 -0.04 -0.05 -0.02 17 6 0.08 0.03 0.07 0.05 -0.01 0.00 -0.07 -0.09 -0.11 18 1 0.01 -0.11 0.05 0.03 -0.26 0.00 -0.09 -0.30 -0.11 19 1 0.17 0.05 0.25 -0.01 0.07 0.24 -0.15 -0.01 0.09 20 6 0.03 -0.02 -0.09 0.02 -0.04 -0.03 0.00 0.02 0.00 21 1 0.08 -0.05 -0.31 0.14 -0.07 -0.20 0.01 0.04 0.15 22 1 -0.02 -0.17 -0.04 0.00 -0.18 0.10 0.05 0.09 0.05 23 1 -0.02 -0.11 0.03 0.03 -0.07 -0.03 0.07 0.09 -0.13 24 6 -0.06 0.01 0.04 -0.13 0.08 0.05 -0.02 0.01 0.00 25 1 -0.27 0.09 0.19 -0.21 0.12 0.13 0.06 -0.01 -0.02 26 1 -0.02 -0.10 0.01 -0.10 0.04 0.02 -0.05 0.08 0.02 27 1 -0.05 -0.20 0.03 -0.13 -0.04 0.04 0.00 0.06 0.01 28 8 0.03 -0.13 0.01 -0.03 -0.01 -0.01 0.17 0.05 0.05 29 1 0.00 0.00 0.01 0.02 0.02 -0.02 -0.03 -0.06 0.03 30 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.03 0.00 0.01 31 1 0.00 0.02 0.01 0.00 -0.01 -0.03 0.02 0.03 0.07 32 8 0.02 -0.03 -0.02 0.00 0.01 0.02 0.01 -0.01 -0.04 33 1 0.05 -0.17 0.00 -0.01 0.01 0.19 -0.28 -0.06 0.34 34 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 35 1 -0.04 0.01 0.03 0.01 -0.01 -0.01 -0.02 0.02 0.03 36 1 -0.03 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.00 0.02 37 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 38 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 42 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 43 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 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 37 38 39 A A A Frequencies -- 730.7847 739.3028 749.6791 Red. masses -- 1.0634 4.3982 1.1524 Frc consts -- 0.3346 1.4164 0.3816 IR Inten -- 8.0026 72.7960 0.5113 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.21 -0.04 0.32 0.02 0.00 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.03 0.00 0.05 -0.01 0.00 -0.01 4 1 0.00 0.00 0.00 0.04 -0.05 0.06 -0.01 0.01 -0.01 5 1 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.06 0.02 0.04 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 -0.16 -0.05 -0.06 0.03 0.01 0.01 8 6 0.00 0.00 0.00 0.04 -0.03 -0.15 -0.01 0.00 0.02 9 1 0.00 0.00 0.00 0.04 -0.04 0.04 -0.01 0.00 -0.01 10 1 0.00 0.00 0.00 0.12 -0.10 -0.18 -0.02 0.01 0.03 11 1 0.00 0.00 0.00 0.12 -0.12 -0.23 -0.02 0.02 0.04 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 13 1 0.00 0.00 0.00 -0.05 -0.04 0.08 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.03 0.00 0.03 0.01 0.02 -0.01 15 1 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.01 -0.01 16 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.03 0.02 0.05 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.01 0.06 0.05 0.00 -0.02 -0.01 19 1 0.00 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.03 0.03 -0.15 0.00 0.00 0.02 21 1 0.00 0.00 0.00 0.01 0.06 0.03 0.00 -0.01 -0.01 22 1 0.00 0.00 0.00 0.06 0.12 -0.20 -0.01 -0.02 0.02 23 1 0.00 0.00 0.00 0.05 0.13 -0.24 -0.01 -0.02 0.04 24 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.07 0.02 0.06 0.00 0.00 -0.01 26 1 0.00 0.00 0.00 -0.03 -0.01 0.04 0.01 -0.01 -0.01 27 1 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 -0.02 -0.17 0.00 0.00 0.02 29 1 0.02 -0.07 0.00 0.05 0.27 -0.03 -0.08 0.20 0.03 30 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 31 1 0.01 0.03 0.07 -0.01 -0.08 -0.23 -0.02 -0.10 -0.19 32 8 0.00 0.00 0.00 0.08 0.03 0.09 -0.01 0.00 -0.02 33 1 0.00 0.00 0.00 0.21 0.05 -0.16 -0.04 -0.01 0.03 34 6 -0.01 0.01 -0.02 0.03 -0.04 -0.01 0.01 -0.02 0.05 35 1 0.14 0.10 0.14 -0.05 -0.14 -0.19 -0.20 -0.21 -0.28 36 1 -0.05 -0.20 0.05 0.01 0.19 -0.04 0.04 0.40 -0.05 37 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.01 -0.02 0.03 38 1 0.01 -0.37 0.03 0.02 0.06 -0.02 0.10 0.25 -0.07 39 1 0.13 0.19 0.29 -0.08 -0.03 -0.02 -0.20 -0.14 -0.15 40 6 -0.02 0.02 -0.04 -0.01 0.02 0.00 -0.01 0.01 -0.02 41 1 -0.02 -0.42 0.05 -0.04 -0.07 0.03 -0.11 -0.12 0.06 42 1 0.18 0.22 0.32 0.05 0.05 0.06 0.16 0.06 0.04 43 6 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.02 0.03 -0.04 44 1 -0.06 -0.32 0.06 -0.02 -0.13 0.01 -0.02 -0.35 0.04 45 1 0.18 0.16 0.22 0.06 0.06 0.09 0.15 0.19 0.26 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 1 0.01 -0.02 0.03 0.00 0.01 0.03 0.03 -0.04 0.06 48 1 0.07 -0.11 -0.01 0.05 -0.05 -0.02 0.12 -0.17 -0.03 49 1 -0.02 0.05 0.12 0.00 0.03 0.05 -0.06 0.08 0.18 40 41 42 A A A Frequencies -- 772.1094 787.6893 805.5063 Red. masses -- 2.6421 2.5699 1.2014 Frc consts -- 0.9280 0.9395 0.4593 IR Inten -- 10.4874 0.3859 1.1364 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 -0.03 0.07 0.02 -0.06 0.00 -0.02 0.00 0.01 2 6 0.12 -0.08 0.01 0.09 -0.07 -0.01 0.01 -0.01 0.00 3 6 -0.03 -0.01 -0.07 -0.05 -0.01 -0.13 0.00 0.00 -0.01 4 1 -0.11 0.09 -0.09 -0.23 0.15 -0.18 -0.02 0.02 -0.01 5 1 0.06 0.05 0.09 -0.05 -0.07 0.13 0.00 0.00 0.02 6 6 -0.11 -0.04 -0.05 0.01 -0.04 0.00 0.00 0.00 0.00 7 1 0.22 0.07 0.10 -0.06 0.18 -0.01 0.00 0.02 0.00 8 6 0.00 0.00 0.09 -0.03 0.01 0.15 0.00 0.00 0.01 9 1 -0.02 -0.01 -0.07 -0.03 0.01 0.01 0.00 0.00 -0.01 10 1 -0.07 0.04 0.08 -0.07 0.07 0.20 0.00 0.00 0.01 11 1 -0.09 0.06 0.21 -0.08 0.08 0.20 -0.01 0.00 0.01 12 6 0.07 0.08 -0.04 0.06 0.07 -0.04 0.01 0.00 0.00 13 1 -0.11 -0.10 0.05 -0.08 -0.07 0.03 -0.01 -0.02 0.00 14 1 0.05 0.30 -0.13 0.04 0.24 -0.11 0.00 0.03 -0.01 15 1 -0.04 0.17 -0.07 -0.02 0.15 -0.07 -0.01 0.01 -0.01 16 6 0.06 0.13 0.00 -0.04 -0.11 0.03 0.00 0.00 0.00 17 6 -0.02 -0.02 -0.07 0.04 0.04 0.14 0.00 0.00 0.01 18 1 -0.04 -0.13 -0.07 0.11 0.27 0.15 0.01 0.02 0.01 19 1 0.08 -0.01 0.08 0.08 -0.04 -0.12 0.01 -0.01 -0.01 20 6 0.00 0.01 0.09 0.02 0.00 -0.15 0.00 0.00 0.00 21 1 -0.02 -0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 22 1 -0.04 -0.05 0.07 0.04 0.07 -0.21 0.00 0.00 -0.01 23 1 -0.06 -0.07 0.21 0.04 0.08 -0.23 0.00 0.00 0.00 24 6 0.10 -0.03 -0.03 -0.09 0.03 0.03 0.01 0.00 0.00 25 1 -0.15 0.04 0.04 0.11 -0.03 -0.02 -0.01 0.00 0.00 26 1 0.19 -0.24 -0.08 -0.17 0.21 0.08 0.01 -0.02 0.00 27 1 0.06 -0.18 -0.05 -0.07 0.16 0.05 0.01 -0.01 0.00 28 8 -0.05 -0.02 -0.08 -0.01 0.03 0.00 -0.01 0.00 -0.01 29 1 0.03 0.09 -0.01 -0.01 0.03 0.01 0.11 -0.30 -0.06 30 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 -0.04 31 1 -0.01 -0.02 -0.07 0.00 -0.01 -0.01 0.03 0.16 0.26 32 8 0.03 0.01 0.04 0.00 0.01 0.00 0.01 -0.01 0.03 33 1 -0.35 -0.09 0.25 0.09 -0.29 0.01 -0.01 -0.02 0.01 34 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.05 35 1 0.05 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.16 0.25 36 1 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.11 -0.29 -0.06 37 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.04 38 1 -0.01 -0.08 0.01 0.00 -0.03 0.00 -0.10 0.23 0.05 39 1 0.03 0.04 0.06 0.01 0.02 0.02 0.03 -0.14 -0.21 40 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.04 41 1 0.03 -0.01 -0.01 0.01 -0.01 -0.01 -0.10 0.23 0.05 42 1 -0.03 0.02 0.03 -0.01 0.01 0.02 0.03 -0.14 -0.21 43 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.04 44 1 -0.01 0.07 0.00 0.00 0.03 0.00 0.09 -0.26 -0.04 45 1 -0.02 -0.05 -0.06 0.00 -0.02 -0.02 -0.01 0.15 0.23 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 47 1 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.04 -0.05 0.11 48 1 -0.03 0.05 0.01 -0.01 0.02 0.00 0.18 -0.21 -0.07 49 1 0.03 -0.02 -0.05 0.01 -0.01 -0.02 -0.10 0.12 0.23 43 44 45 A A A Frequencies -- 856.2199 877.7912 894.0160 Red. masses -- 1.7476 2.4344 1.9168 Frc consts -- 0.7548 1.1051 0.9026 IR Inten -- 7.1838 3.4305 4.0193 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.14 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.02 -0.03 0.03 0.04 0.06 0.00 0.00 0.00 3 6 0.11 -0.04 -0.06 -0.06 0.19 -0.02 0.00 0.00 0.00 4 1 -0.22 0.31 -0.13 0.20 0.05 0.04 0.00 0.00 0.00 5 1 0.06 -0.19 0.40 0.02 0.33 -0.28 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 -0.10 -0.03 0.02 0.00 0.00 0.00 7 1 -0.08 0.28 -0.02 -0.04 0.00 0.05 0.00 0.00 0.00 8 6 -0.02 0.01 0.01 0.05 0.00 -0.07 0.00 0.00 0.00 9 1 0.01 0.03 0.12 0.00 -0.03 -0.14 0.00 0.00 0.01 10 1 0.05 -0.02 0.05 -0.01 -0.02 -0.19 0.00 0.00 0.00 11 1 0.06 -0.04 -0.09 -0.05 0.01 0.06 0.00 0.00 -0.01 12 6 -0.03 -0.04 0.02 -0.01 -0.05 0.05 0.00 0.00 0.00 13 1 0.05 0.04 -0.02 -0.09 -0.11 -0.01 0.00 0.01 -0.01 14 1 -0.01 -0.15 0.04 0.02 0.11 -0.10 0.00 -0.01 0.00 15 1 0.01 -0.11 0.03 -0.15 -0.19 0.03 0.00 0.00 0.00 16 6 -0.01 0.02 0.02 0.04 -0.02 0.07 0.00 0.00 0.00 17 6 -0.07 -0.07 0.06 0.05 -0.19 0.01 0.00 0.00 0.00 18 1 0.01 0.38 0.08 0.20 0.10 0.05 0.00 0.00 0.00 19 1 0.05 -0.21 -0.36 0.20 -0.31 -0.26 -0.01 0.00 0.00 20 6 0.01 0.02 -0.01 0.04 0.02 -0.07 0.00 0.00 0.00 21 1 -0.02 0.00 -0.11 -0.01 0.01 -0.14 0.00 0.00 0.00 22 1 -0.03 -0.04 -0.04 -0.01 -0.01 -0.18 0.00 0.00 0.00 23 1 -0.03 -0.05 0.10 -0.04 -0.03 0.06 0.00 0.00 0.00 24 6 0.05 -0.02 -0.01 -0.03 0.04 0.04 0.00 0.00 0.00 25 1 -0.05 0.00 0.01 -0.13 0.05 -0.01 0.00 0.00 -0.01 26 1 0.08 -0.12 -0.01 0.09 -0.11 -0.09 0.00 0.00 0.00 27 1 0.06 -0.10 -0.02 -0.21 0.08 0.01 0.00 0.01 0.00 28 8 0.01 -0.04 0.00 0.01 0.00 0.01 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.03 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 31 1 0.00 0.00 -0.01 0.00 0.01 0.02 -0.02 0.06 0.07 32 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 33 1 -0.02 0.08 -0.01 -0.17 -0.05 0.10 0.00 0.01 0.00 34 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 35 1 -0.02 -0.01 -0.01 -0.03 0.00 0.01 -0.11 -0.03 0.02 36 1 0.01 0.03 0.00 0.02 0.01 -0.01 -0.03 -0.02 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 -0.03 38 1 0.02 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.02 39 1 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.04 -0.01 40 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.13 0.13 0.00 41 1 0.00 -0.03 0.00 0.00 -0.02 0.00 0.16 0.06 -0.01 42 1 0.01 0.01 0.02 0.01 0.01 0.01 0.20 0.13 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.12 -0.04 44 1 -0.02 0.01 0.01 -0.01 0.01 0.01 0.09 -0.12 -0.11 45 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.16 -0.14 -0.15 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.07 47 1 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.33 0.53 0.41 48 1 -0.02 0.02 0.01 -0.01 0.02 0.00 0.19 0.09 -0.10 49 1 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.27 0.00 -0.09 46 47 48 A A A Frequencies -- 898.5266 903.3648 936.4324 Red. masses -- 1.4526 2.1604 1.6432 Frc consts -- 0.6910 1.0387 0.8490 IR Inten -- 1.8282 0.5396 4.1402 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.09 0.00 -0.05 0.19 -0.01 0.00 0.00 0.01 2 6 -0.04 0.00 -0.01 0.08 0.02 0.03 0.04 0.03 -0.10 3 6 0.04 0.00 0.02 -0.07 0.02 -0.04 -0.02 0.04 -0.03 4 1 -0.01 0.05 0.01 0.01 -0.05 -0.02 -0.09 -0.12 -0.06 5 1 0.03 -0.02 0.07 -0.05 0.05 -0.12 0.00 0.07 -0.08 6 6 -0.01 0.01 0.00 0.01 -0.04 0.00 0.03 0.02 0.06 7 1 -0.01 0.04 0.00 0.02 -0.05 0.00 -0.20 -0.08 -0.04 8 6 -0.02 0.00 0.00 0.05 0.01 -0.02 -0.01 0.08 0.08 9 1 0.01 0.02 0.08 -0.02 -0.04 -0.15 -0.16 -0.03 0.36 10 1 0.02 0.00 0.07 -0.03 -0.02 -0.19 0.09 -0.16 -0.22 11 1 0.05 -0.02 -0.09 -0.10 0.03 0.18 -0.06 -0.10 0.20 12 6 0.00 0.02 -0.02 -0.01 -0.06 0.05 0.00 -0.11 -0.03 13 1 0.03 0.06 -0.01 -0.06 -0.11 0.02 -0.16 -0.30 0.25 14 1 -0.01 -0.03 0.02 0.02 0.05 -0.06 -0.15 -0.07 0.18 15 1 0.04 0.05 -0.01 -0.10 -0.16 0.04 0.06 0.36 -0.06 16 6 0.04 0.02 0.02 -0.08 -0.03 -0.03 0.03 0.00 -0.05 17 6 -0.03 -0.04 -0.01 0.05 0.06 0.04 0.00 -0.05 -0.03 18 1 0.00 0.05 -0.01 0.02 -0.05 0.03 -0.10 0.01 -0.06 19 1 0.01 -0.07 -0.08 0.01 0.09 0.12 0.01 -0.06 -0.05 20 6 0.03 0.01 -0.01 -0.05 -0.02 0.02 0.01 -0.02 0.05 21 1 -0.01 0.00 -0.09 0.03 -0.01 0.15 -0.07 -0.01 0.15 22 1 -0.02 -0.02 -0.09 0.03 0.02 0.18 0.00 0.05 -0.06 23 1 -0.04 -0.03 0.10 0.08 0.05 -0.19 -0.03 0.03 0.07 24 6 -0.02 0.03 0.02 0.04 -0.06 -0.04 -0.02 0.05 -0.02 25 1 -0.06 0.03 0.01 0.12 -0.07 -0.01 -0.17 0.10 0.09 26 1 0.02 -0.02 -0.03 -0.05 0.05 0.05 -0.05 -0.03 0.06 27 1 -0.08 0.03 0.01 0.16 -0.08 -0.02 0.08 -0.13 -0.01 28 8 0.00 0.02 0.00 0.02 -0.04 0.01 0.01 0.00 0.00 29 1 -0.07 0.26 0.06 -0.05 0.19 0.04 -0.01 0.00 0.00 30 6 0.03 -0.03 0.05 0.02 -0.02 0.04 -0.01 0.00 0.00 31 1 -0.04 -0.14 -0.20 -0.02 -0.12 -0.18 0.00 0.00 0.00 32 8 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 33 1 -0.04 0.12 0.00 0.06 -0.24 0.02 0.18 0.06 -0.15 34 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 1 0.22 0.00 -0.09 0.16 -0.02 -0.08 0.00 0.00 -0.01 36 1 -0.24 0.00 0.12 -0.18 0.03 0.09 0.00 0.00 0.00 37 6 -0.02 0.02 -0.05 -0.01 0.02 -0.04 0.00 0.00 0.00 38 1 -0.15 -0.19 0.06 -0.10 -0.14 0.04 0.00 0.00 0.00 39 1 0.22 0.11 0.07 0.15 0.09 0.06 0.00 0.00 0.00 40 6 0.04 -0.02 0.06 0.03 -0.01 0.04 0.00 0.00 0.00 41 1 0.13 0.24 -0.05 0.11 0.16 -0.04 0.00 0.00 0.00 42 1 -0.17 -0.13 -0.12 -0.12 -0.09 -0.08 0.00 0.00 0.00 43 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 44 1 0.23 -0.06 -0.12 0.17 -0.04 -0.09 0.00 0.00 0.00 45 1 -0.19 0.03 0.11 -0.14 0.01 0.08 0.00 0.00 0.00 46 6 -0.03 0.02 -0.03 -0.02 0.01 -0.02 0.00 0.00 0.00 47 1 0.02 -0.02 0.15 0.01 0.00 0.12 0.00 0.00 0.00 48 1 0.20 -0.20 -0.09 0.15 -0.15 -0.07 0.00 0.00 0.00 49 1 -0.09 0.13 0.23 -0.06 0.09 0.16 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 940.4396 964.3299 967.4575 Red. masses -- 1.4986 2.0489 1.6184 Frc consts -- 0.7809 1.1226 0.8925 IR Inten -- 1.3114 1.5871 9.2737 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 -0.04 0.15 0.00 0.01 -0.05 0.01 2 6 -0.01 -0.03 0.04 0.00 -0.11 -0.07 -0.01 -0.02 0.00 3 6 -0.01 0.02 -0.03 -0.04 0.01 0.03 -0.02 0.07 -0.05 4 1 -0.02 0.03 -0.03 -0.05 -0.24 0.01 -0.09 -0.03 -0.07 5 1 -0.03 0.00 0.00 0.12 0.21 -0.08 -0.05 0.03 -0.05 6 6 0.02 -0.01 0.03 0.00 0.08 0.04 0.05 -0.01 0.09 7 1 -0.10 0.03 -0.02 -0.09 -0.12 -0.02 -0.28 -0.05 -0.05 8 6 0.00 -0.05 -0.03 -0.04 -0.07 0.06 -0.04 -0.03 0.00 9 1 0.10 0.02 -0.19 0.12 0.05 -0.18 0.09 0.06 -0.03 10 1 -0.06 0.11 0.20 -0.10 0.18 0.43 -0.01 0.09 0.25 11 1 0.05 0.07 -0.13 0.05 0.09 -0.11 0.10 0.03 -0.20 12 6 0.01 0.05 0.03 0.00 0.04 -0.06 0.04 0.02 0.02 13 1 0.03 0.09 -0.12 0.09 0.11 0.00 -0.07 -0.07 -0.04 14 1 0.09 0.11 -0.14 -0.03 -0.15 0.10 0.07 0.21 -0.14 15 1 -0.08 -0.20 0.03 0.16 0.19 -0.04 -0.12 -0.09 0.00 16 6 0.05 -0.02 -0.09 0.01 -0.05 0.06 -0.05 0.07 -0.05 17 6 0.00 -0.02 0.00 0.05 -0.04 -0.05 -0.01 -0.07 -0.01 18 1 -0.10 0.06 -0.03 0.06 -0.15 -0.04 -0.16 0.09 -0.06 19 1 0.04 -0.04 -0.05 -0.15 0.04 0.01 0.11 -0.12 -0.07 20 6 0.03 -0.07 0.08 0.01 -0.02 -0.04 -0.08 0.04 0.03 21 1 -0.17 -0.02 0.35 0.00 0.00 0.09 0.18 -0.01 -0.16 22 1 0.00 0.16 -0.28 0.03 0.06 -0.09 0.00 -0.14 0.49 23 1 -0.12 0.08 0.19 0.02 0.04 -0.10 0.15 -0.05 -0.21 24 6 -0.05 0.08 -0.05 0.02 0.03 0.05 0.04 -0.03 -0.01 25 1 -0.24 0.17 0.20 -0.14 0.04 -0.05 0.03 -0.03 -0.04 26 1 -0.21 0.05 0.20 0.21 -0.21 -0.15 0.08 -0.05 -0.05 27 1 0.27 -0.26 -0.02 -0.27 0.06 0.00 0.02 -0.02 -0.02 28 8 0.01 0.00 0.00 0.03 -0.04 0.01 0.02 0.02 0.01 29 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 30 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 31 1 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.01 32 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 33 1 0.10 -0.04 -0.06 0.09 0.16 -0.10 0.30 0.02 -0.21 34 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 36 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 978.8241 996.9111 1006.9924 Red. masses -- 1.7235 4.2422 1.2145 Frc consts -- 0.9729 2.4840 0.7256 IR Inten -- 11.7196 4.9915 0.5486 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 2 6 0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.17 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 5 1 -0.31 -0.29 -0.18 0.02 0.01 0.01 0.00 0.00 -0.01 6 6 0.12 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.07 -0.01 -0.01 0.00 -0.01 0.00 0.00 8 6 0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.05 -0.21 0.00 0.01 0.05 0.00 0.00 -0.01 10 1 -0.07 0.01 -0.14 0.02 -0.01 0.03 -0.01 0.01 0.01 11 1 -0.11 0.06 0.21 0.03 -0.02 -0.05 0.00 0.01 0.01 12 6 0.03 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.09 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.01 14 1 0.05 0.17 -0.10 0.00 0.02 -0.01 0.00 -0.01 0.00 15 1 -0.10 -0.08 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.03 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 17 6 -0.12 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.11 0.12 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 19 1 -0.41 0.06 -0.20 0.00 0.01 0.02 -0.01 0.00 -0.01 20 6 0.05 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.02 0.01 -0.20 -0.01 0.00 0.05 0.00 0.00 0.01 22 1 -0.04 -0.06 -0.14 0.01 0.03 -0.02 0.00 0.00 0.00 23 1 -0.07 -0.08 0.21 0.00 0.02 -0.03 0.01 0.01 -0.02 24 6 0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.11 0.04 -0.02 -0.02 0.01 0.01 -0.02 0.01 0.01 26 1 0.15 -0.15 -0.09 0.02 -0.02 -0.01 0.02 -0.02 -0.01 27 1 -0.15 0.02 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 28 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.10 0.07 0.12 0.00 0.20 0.03 30 6 0.00 0.00 0.00 0.01 0.15 0.07 0.05 -0.03 0.05 31 1 0.00 0.00 0.00 -0.09 0.17 0.17 -0.05 -0.12 -0.15 32 8 0.00 0.00 0.00 -0.09 -0.04 0.00 -0.03 0.00 -0.02 33 1 0.19 0.06 -0.09 0.00 0.01 -0.01 0.01 0.01 -0.01 34 6 0.00 0.00 0.00 0.22 -0.03 -0.09 -0.02 0.04 -0.04 35 1 -0.01 0.00 0.00 0.12 -0.05 -0.11 0.25 0.10 0.02 36 1 0.00 0.01 0.00 0.23 0.02 -0.10 -0.22 -0.12 0.10 37 6 0.00 0.00 0.00 -0.01 -0.22 -0.13 0.01 -0.03 0.01 38 1 0.01 -0.01 -0.01 0.04 -0.25 -0.14 -0.26 0.09 0.13 39 1 0.00 0.00 0.01 -0.09 -0.19 -0.05 0.26 -0.10 -0.20 40 6 0.00 0.00 0.00 -0.12 0.15 0.13 -0.01 0.01 0.02 41 1 0.01 0.00 0.00 0.01 0.13 0.07 -0.30 0.08 0.16 42 1 -0.01 0.00 0.01 -0.15 0.16 0.15 0.28 -0.04 -0.16 43 6 0.00 0.00 0.00 -0.10 0.12 0.12 -0.03 0.03 -0.03 44 1 0.01 0.00 0.00 0.02 0.15 0.05 -0.24 -0.10 0.11 45 1 -0.01 0.00 0.00 -0.12 0.10 0.10 0.28 0.08 -0.02 46 6 0.00 0.00 0.00 0.08 -0.12 -0.12 0.02 -0.03 0.03 47 1 0.00 0.00 0.00 0.05 -0.01 0.02 -0.05 0.06 -0.10 48 1 0.01 -0.01 0.00 0.27 -0.17 -0.20 -0.12 0.17 0.06 49 1 0.00 0.00 0.01 0.21 -0.10 -0.11 0.12 -0.13 -0.20 55 56 57 A A A Frequencies -- 1012.0201 1016.3595 1034.9735 Red. masses -- 1.4556 1.3305 3.0095 Frc consts -- 0.8783 0.8098 1.8994 IR Inten -- 2.2884 0.0284 5.5598 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.03 -0.02 0.06 0.00 0.00 0.00 0.01 2 6 0.02 0.04 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.04 -0.04 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 4 1 -0.17 -0.01 -0.08 -0.04 -0.13 0.00 -0.01 -0.01 -0.01 5 1 0.04 -0.07 0.14 0.05 0.09 -0.04 0.01 0.01 0.00 6 6 -0.04 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.06 -0.03 0.01 0.06 -0.18 0.01 0.00 -0.03 0.00 8 6 -0.05 0.04 -0.03 -0.07 0.00 -0.02 -0.01 0.00 0.00 9 1 -0.02 0.05 0.30 0.04 0.08 0.23 0.01 0.01 0.02 10 1 0.13 -0.08 -0.02 0.09 -0.01 0.18 0.00 0.00 0.02 11 1 0.12 -0.11 -0.21 0.16 -0.09 -0.31 0.01 0.00 -0.02 12 6 0.04 -0.02 0.07 0.06 -0.02 0.02 0.00 0.00 0.00 13 1 -0.12 -0.15 -0.04 -0.15 -0.22 0.06 -0.02 -0.03 0.02 14 1 0.09 0.27 -0.19 0.04 0.25 -0.11 0.01 0.03 -0.02 15 1 -0.21 -0.24 0.03 -0.12 0.02 -0.03 -0.02 -0.01 0.00 16 6 0.04 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.01 0.05 -0.04 0.00 0.01 -0.02 0.00 0.00 0.00 18 1 -0.12 -0.11 -0.07 0.11 -0.08 0.02 0.01 -0.01 0.00 19 1 -0.03 0.11 0.14 -0.09 0.05 0.01 -0.01 0.01 0.01 20 6 -0.01 -0.06 -0.03 0.06 0.05 0.01 0.00 0.01 0.00 21 1 -0.02 -0.01 0.27 -0.06 0.02 -0.27 0.00 0.00 -0.03 22 1 0.06 0.13 -0.06 -0.07 -0.09 -0.17 -0.01 -0.01 -0.01 23 1 0.04 0.12 -0.20 -0.11 -0.14 0.35 -0.01 -0.02 0.03 24 6 0.01 0.04 0.06 -0.04 -0.06 -0.02 0.00 0.00 0.00 25 1 -0.16 0.06 -0.05 0.25 -0.13 -0.03 0.00 0.00 0.00 26 1 0.21 -0.19 -0.15 -0.19 0.23 0.08 0.00 0.00 0.00 27 1 -0.29 0.09 0.01 0.11 0.09 0.03 0.00 0.00 0.00 28 8 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 29 1 0.04 0.00 -0.01 0.00 0.01 0.01 0.15 -0.17 -0.18 30 6 0.03 0.00 0.00 0.00 0.01 0.01 0.08 -0.18 -0.14 31 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.08 -0.17 -0.10 32 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 33 1 -0.02 0.00 -0.02 -0.01 0.04 0.00 0.00 0.00 0.00 34 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.25 0.11 35 1 -0.04 0.00 0.02 0.02 -0.01 -0.01 0.03 0.25 0.12 36 1 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.14 0.20 0.07 37 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.14 -0.08 0.02 38 1 0.01 0.01 0.00 -0.01 0.01 0.01 0.03 -0.07 -0.07 39 1 0.00 0.01 0.01 0.01 0.00 0.00 -0.05 -0.08 -0.01 40 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 41 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.23 -0.07 -0.13 42 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.17 -0.04 -0.09 43 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.08 0.05 44 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.21 0.07 -0.06 45 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.16 0.05 -0.06 46 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.08 -0.03 47 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.15 0.26 0.22 48 1 -0.02 0.00 0.01 -0.02 0.01 0.01 0.26 -0.04 -0.17 49 1 -0.02 0.01 0.01 -0.01 0.00 0.00 0.26 -0.05 -0.09 58 59 60 A A A Frequencies -- 1045.0072 1054.9691 1061.0604 Red. masses -- 2.7872 2.2098 1.9808 Frc consts -- 1.7933 1.4490 1.3139 IR Inten -- 2.2321 45.7069 5.3245 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.04 2 6 0.00 0.00 0.00 -0.03 -0.03 0.03 -0.02 -0.01 0.03 3 6 0.00 0.00 0.00 -0.03 0.01 0.06 -0.03 -0.01 0.06 4 1 0.01 -0.01 0.01 0.23 0.01 0.14 0.18 0.00 0.12 5 1 -0.01 -0.01 -0.01 -0.09 -0.02 -0.12 -0.09 -0.05 -0.10 6 6 0.00 0.01 0.00 0.03 0.00 -0.07 0.01 0.00 -0.07 7 1 0.01 0.01 0.00 0.18 0.06 0.01 0.18 0.07 0.01 8 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.04 0.00 -0.03 9 1 0.00 0.00 0.01 0.02 0.02 0.09 0.02 0.03 0.10 10 1 0.00 0.00 0.00 0.04 0.00 0.08 0.04 -0.01 0.07 11 1 0.00 0.00 -0.01 0.08 -0.05 -0.17 0.08 -0.05 -0.17 12 6 0.00 0.00 0.00 0.06 -0.01 -0.05 0.06 -0.01 -0.02 13 1 0.00 -0.01 0.00 -0.10 -0.18 0.14 -0.10 -0.17 0.09 14 1 0.00 0.01 0.00 -0.04 0.13 0.03 -0.02 0.16 -0.01 15 1 0.00 0.01 0.00 0.02 0.28 -0.08 -0.02 0.20 -0.06 16 6 0.00 0.00 0.01 -0.04 0.02 0.02 -0.03 0.00 0.02 17 6 0.00 0.00 0.00 -0.03 -0.01 0.07 -0.02 0.00 0.06 18 1 0.02 0.01 0.01 0.16 0.14 0.12 0.15 0.11 0.11 19 1 -0.01 0.00 -0.01 -0.07 -0.04 -0.13 -0.07 -0.03 -0.11 20 6 0.00 -0.01 -0.01 -0.03 -0.01 -0.02 -0.03 -0.02 -0.02 21 1 0.00 0.00 0.03 0.02 0.00 0.08 0.02 -0.01 0.11 22 1 0.01 0.01 0.00 0.03 0.03 0.08 0.03 0.04 0.07 23 1 0.01 0.01 -0.03 0.05 0.06 -0.17 0.05 0.06 -0.19 24 6 0.00 0.00 0.00 0.05 0.03 -0.05 0.04 0.04 -0.02 25 1 -0.03 0.01 0.02 -0.17 0.11 0.10 -0.17 0.10 0.07 26 1 0.01 -0.02 -0.01 0.02 -0.12 0.06 0.06 -0.14 0.02 27 1 0.00 -0.02 0.00 0.16 -0.23 -0.04 0.08 -0.18 -0.03 28 8 0.01 0.00 0.01 0.03 0.01 0.01 0.01 0.00 0.02 29 1 -0.09 0.09 0.09 0.20 -0.03 -0.08 -0.14 0.02 0.06 30 6 -0.01 0.07 0.05 0.17 0.03 -0.03 -0.09 0.00 0.02 31 1 -0.08 0.08 0.08 0.10 -0.01 -0.05 -0.06 0.01 0.03 32 8 -0.03 -0.01 0.00 -0.12 -0.05 -0.01 0.07 0.03 -0.01 33 1 -0.01 0.01 0.00 -0.09 -0.04 0.10 -0.11 -0.01 0.10 34 6 0.19 0.03 -0.07 -0.05 0.01 0.02 0.04 -0.01 -0.02 35 1 0.34 0.01 -0.14 -0.20 0.04 0.12 0.16 -0.03 -0.09 36 1 0.29 0.02 -0.12 -0.09 0.02 0.05 0.09 0.00 -0.05 37 6 -0.19 -0.05 0.05 0.05 -0.01 -0.02 -0.07 0.05 0.05 38 1 -0.34 -0.05 0.13 0.14 -0.01 -0.07 -0.18 0.05 0.11 39 1 -0.30 -0.04 0.10 0.02 -0.02 -0.02 -0.10 0.06 0.08 40 6 -0.04 -0.08 -0.02 -0.05 0.02 0.03 0.11 -0.03 -0.06 41 1 -0.09 -0.09 0.00 -0.10 0.00 0.05 0.20 -0.02 -0.10 42 1 -0.06 -0.10 -0.05 -0.17 0.04 0.10 0.24 -0.05 -0.13 43 6 0.15 -0.06 -0.10 0.06 -0.02 -0.03 -0.10 0.01 0.04 44 1 0.24 -0.09 -0.15 0.12 0.00 -0.06 -0.21 0.00 0.10 45 1 0.27 -0.07 -0.15 0.06 -0.03 -0.05 -0.17 0.02 0.09 46 6 -0.06 0.10 0.09 -0.01 0.04 0.02 0.03 -0.05 -0.03 47 1 -0.05 0.05 0.04 0.01 -0.02 0.00 0.01 -0.01 -0.02 48 1 -0.15 0.12 0.12 -0.04 0.01 0.04 0.05 -0.04 -0.05 49 1 -0.14 0.10 0.11 -0.07 0.05 0.07 0.07 -0.06 -0.07 61 62 63 A A A Frequencies -- 1071.4008 1071.9424 1104.3349 Red. masses -- 2.9618 1.6968 1.4509 Frc consts -- 2.0032 1.1487 1.0426 IR Inten -- 30.3951 4.9762 28.1283 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.01 0.04 0.00 0.01 0.00 -0.01 0.05 0.00 2 6 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.07 0.02 0.05 3 6 0.02 0.02 -0.04 -0.05 -0.11 0.01 0.02 0.02 0.01 4 1 -0.07 0.02 -0.06 -0.14 -0.17 -0.01 0.22 0.25 0.08 5 1 0.07 0.06 0.05 -0.20 -0.28 -0.02 -0.14 -0.16 -0.01 6 6 0.00 -0.01 0.04 -0.04 0.15 -0.01 0.01 -0.04 0.01 7 1 -0.09 -0.06 0.00 -0.10 0.34 -0.02 -0.07 0.22 -0.01 8 6 0.02 0.00 0.01 0.02 0.00 0.00 0.01 -0.04 -0.02 9 1 -0.01 -0.02 -0.05 -0.01 -0.02 -0.05 0.05 -0.01 -0.17 10 1 -0.02 0.00 -0.04 -0.02 0.00 -0.06 -0.06 0.06 0.06 11 1 -0.04 0.02 0.09 -0.04 0.01 0.08 0.00 0.06 -0.03 12 6 -0.03 0.01 0.00 0.03 0.00 0.02 0.05 -0.03 -0.06 13 1 0.06 0.10 -0.03 -0.06 -0.08 0.00 -0.10 -0.20 0.17 14 1 -0.01 -0.12 0.03 0.04 0.14 -0.07 -0.08 0.10 0.08 15 1 0.04 -0.06 0.02 -0.08 -0.03 0.00 0.03 0.33 -0.09 16 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.05 0.04 -0.06 17 6 0.00 0.00 -0.04 0.10 -0.07 -0.01 -0.02 0.01 -0.01 18 1 -0.10 -0.04 -0.06 0.20 -0.08 0.02 -0.33 0.07 -0.11 19 1 0.02 0.02 0.05 0.33 -0.13 0.06 0.21 -0.05 0.04 20 6 0.02 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.04 0.02 21 1 -0.02 0.00 -0.06 0.02 0.00 0.05 -0.05 -0.02 0.17 22 1 -0.02 -0.02 -0.05 0.01 0.01 0.05 0.03 0.08 -0.08 23 1 -0.03 -0.03 0.10 0.03 0.02 -0.07 -0.03 0.06 0.02 24 6 -0.01 -0.02 0.00 -0.03 -0.02 -0.02 -0.03 -0.05 0.06 25 1 0.08 -0.05 -0.02 0.10 -0.05 0.00 0.20 -0.14 -0.14 26 1 -0.04 0.07 0.00 -0.12 0.13 0.05 0.03 0.12 -0.11 27 1 -0.02 0.07 0.01 0.08 0.02 0.01 -0.21 0.29 0.06 28 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.26 0.05 -0.07 0.03 0.00 -0.01 0.00 -0.01 0.00 30 6 0.21 0.09 0.00 0.02 0.00 0.00 0.00 0.00 0.00 31 1 0.08 0.04 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 32 8 -0.17 -0.07 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 33 1 0.09 -0.04 -0.05 -0.15 0.57 -0.04 0.02 -0.07 0.00 34 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.05 0.05 0.08 -0.01 0.00 0.01 0.01 0.00 0.00 36 1 0.06 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.08 0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.20 0.11 0.14 0.00 0.01 0.00 0.00 0.00 0.00 39 1 -0.31 0.09 0.18 -0.01 0.00 0.01 0.01 0.00 0.00 40 6 0.15 -0.02 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 41 1 0.26 -0.06 -0.14 0.01 0.00 -0.01 0.00 0.00 0.00 42 1 0.20 -0.01 -0.08 0.01 0.00 0.00 0.01 -0.01 -0.01 43 6 -0.11 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.26 0.00 0.11 -0.01 0.00 0.00 0.01 0.00 0.00 45 1 -0.32 -0.03 0.11 -0.02 0.00 0.01 0.01 0.00 0.00 46 6 0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.07 -0.11 -0.08 0.00 -0.01 0.00 -0.01 0.01 0.01 48 1 -0.02 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 1 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 1131.9247 1137.2329 1174.0336 Red. masses -- 2.6261 1.9721 2.1339 Frc consts -- 1.9824 1.5027 1.7329 IR Inten -- 13.3500 31.8334 55.1549 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.01 -0.04 0.00 -0.02 -0.01 -0.01 2 6 0.01 -0.03 0.02 -0.01 0.12 -0.10 0.07 -0.14 -0.01 3 6 -0.01 -0.01 0.00 0.05 0.05 -0.01 -0.08 0.02 0.03 4 1 0.01 0.00 0.01 -0.16 -0.10 -0.08 0.07 -0.16 0.06 5 1 0.02 0.02 0.01 -0.07 -0.07 -0.05 0.02 0.15 -0.13 6 6 0.00 0.01 0.00 0.02 -0.06 0.00 0.08 0.02 -0.04 7 1 -0.02 0.05 -0.01 0.12 -0.40 0.03 0.10 0.02 -0.03 8 6 0.00 0.02 -0.01 0.02 -0.06 0.05 -0.03 0.08 -0.01 9 1 -0.02 0.00 0.06 0.08 -0.01 -0.25 -0.10 0.01 0.31 10 1 0.04 -0.04 -0.06 -0.16 0.15 0.21 0.16 -0.14 -0.14 11 1 0.01 -0.04 0.00 -0.05 0.17 0.07 0.04 -0.18 -0.03 12 6 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.04 0.06 0.02 13 1 0.03 0.05 -0.02 -0.08 -0.12 0.02 0.12 0.22 -0.15 14 1 0.01 -0.02 0.00 -0.02 0.02 0.01 0.08 -0.10 -0.08 15 1 0.02 -0.01 0.01 -0.09 -0.06 0.01 0.06 -0.19 0.07 16 6 0.01 -0.01 -0.01 -0.06 0.12 0.09 -0.01 0.16 -0.03 17 6 0.01 -0.01 0.00 -0.07 0.02 0.01 -0.06 -0.05 0.03 18 1 -0.03 0.00 -0.01 0.19 0.01 0.09 -0.03 0.18 0.04 19 1 -0.02 0.00 -0.01 0.09 -0.02 0.05 0.10 -0.13 -0.12 20 6 0.00 0.01 0.00 0.02 -0.07 -0.04 0.01 -0.08 0.00 21 1 0.01 0.00 -0.03 -0.07 -0.02 0.25 -0.10 -0.03 0.31 22 1 -0.01 -0.02 0.02 0.07 0.18 -0.23 0.07 0.19 -0.16 23 1 0.00 -0.02 0.01 -0.05 0.17 -0.10 -0.06 0.18 -0.06 24 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.00 -0.07 0.03 25 1 -0.01 0.01 0.01 0.12 -0.06 0.00 0.22 -0.15 -0.12 26 1 0.00 0.01 0.00 0.00 0.03 0.00 0.02 0.12 -0.09 27 1 -0.01 0.01 0.00 0.12 -0.01 0.00 -0.05 0.20 0.04 28 8 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 29 1 0.06 0.06 0.02 0.01 0.02 0.00 -0.05 -0.04 0.01 30 6 0.02 0.10 0.05 0.00 0.01 0.01 0.00 0.00 -0.03 31 1 0.05 0.07 0.00 -0.01 0.01 0.00 0.01 0.02 0.03 32 8 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 33 1 0.03 -0.05 0.00 -0.11 0.38 -0.02 0.04 0.02 0.01 34 6 -0.05 -0.12 -0.04 -0.01 -0.02 -0.01 0.01 0.00 0.02 35 1 0.09 -0.13 -0.10 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 36 1 0.07 -0.10 -0.10 0.01 -0.02 -0.01 -0.02 0.05 0.02 37 6 0.02 0.13 0.07 0.00 0.02 0.01 -0.01 0.00 -0.01 38 1 0.14 0.09 0.01 0.02 0.02 0.00 -0.02 -0.03 0.00 39 1 0.13 0.11 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 40 6 -0.09 -0.16 -0.05 -0.01 -0.02 -0.01 0.01 0.00 0.01 41 1 0.02 -0.15 -0.11 0.00 -0.02 -0.01 0.00 0.03 0.01 42 1 0.02 -0.16 -0.08 0.00 -0.02 0.00 0.00 -0.01 -0.02 43 6 0.07 0.16 0.06 0.01 0.02 0.01 -0.01 0.00 -0.01 44 1 0.26 0.13 -0.03 0.03 0.02 0.00 -0.02 -0.02 0.00 45 1 0.24 0.13 -0.05 0.02 0.01 -0.01 0.01 0.01 0.01 46 6 -0.07 -0.10 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 47 1 -0.20 0.30 0.25 -0.02 0.03 0.03 0.00 0.00 -0.02 48 1 0.30 -0.01 -0.21 0.04 0.00 -0.02 -0.02 0.01 0.01 49 1 0.34 -0.06 -0.11 0.04 -0.01 -0.01 -0.01 -0.01 -0.01 67 68 69 A A A Frequencies -- 1177.8517 1223.7721 1228.2346 Red. masses -- 1.7997 2.7662 1.5271 Frc consts -- 1.4710 2.4408 1.3573 IR Inten -- 6.6393 10.4955 4.3260 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 -0.01 0.00 -0.06 0.00 0.00 0.01 2 6 0.01 -0.01 0.00 -0.10 -0.12 0.16 0.02 0.03 -0.04 3 6 -0.01 0.00 0.01 0.02 0.00 -0.10 0.00 0.00 0.02 4 1 0.01 -0.02 0.01 0.04 0.26 -0.07 -0.02 -0.06 0.01 5 1 0.00 0.02 -0.02 0.01 -0.06 0.16 0.01 0.02 -0.03 6 6 0.01 0.00 -0.01 -0.01 0.00 0.12 0.00 0.00 -0.03 7 1 0.01 0.02 0.00 -0.26 -0.09 0.01 0.06 0.01 0.00 8 6 -0.01 0.01 0.00 0.04 0.05 -0.04 -0.01 -0.01 0.01 9 1 -0.01 0.00 0.03 -0.10 -0.06 0.03 0.02 0.01 -0.01 10 1 0.02 -0.01 0.00 0.06 -0.09 -0.26 -0.02 0.02 0.05 11 1 0.01 -0.02 -0.01 -0.01 -0.10 0.05 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.03 0.03 -0.04 -0.01 -0.01 0.01 13 1 0.01 0.02 -0.01 0.04 0.04 0.03 -0.01 -0.01 -0.01 14 1 0.01 -0.01 -0.01 -0.02 0.10 0.00 0.01 -0.02 0.00 15 1 0.01 -0.02 0.01 0.07 0.22 -0.05 -0.02 -0.05 0.01 16 6 0.00 0.01 -0.01 -0.14 0.06 0.15 0.05 -0.01 -0.03 17 6 -0.01 -0.01 0.01 0.02 0.00 -0.09 -0.01 0.00 0.02 18 1 -0.01 0.02 0.00 0.18 -0.20 -0.03 -0.05 0.05 0.01 19 1 0.00 -0.01 -0.02 -0.05 0.08 0.14 -0.01 -0.02 -0.04 20 6 0.00 -0.01 0.00 0.05 -0.02 -0.04 -0.02 0.01 0.01 21 1 -0.01 0.00 0.03 -0.11 0.00 0.03 0.04 0.00 0.00 22 1 0.01 0.01 -0.01 0.02 0.07 -0.25 0.00 -0.01 0.07 23 1 0.00 0.01 0.00 -0.05 0.09 0.02 0.02 -0.02 -0.02 24 6 0.00 -0.01 0.01 0.04 -0.01 -0.04 -0.01 0.00 0.01 25 1 0.02 -0.01 -0.01 0.06 -0.01 0.04 -0.01 0.00 0.00 26 1 0.01 0.01 -0.01 0.02 -0.08 0.02 -0.01 0.03 -0.01 27 1 -0.01 0.02 0.00 0.18 -0.15 -0.03 -0.04 0.05 0.01 28 8 0.00 0.00 0.00 0.03 0.01 0.02 -0.01 0.00 -0.01 29 1 0.16 0.32 0.00 -0.19 -0.06 0.07 -0.17 -0.13 0.04 30 6 0.01 -0.08 0.13 0.00 0.00 -0.03 0.00 0.04 -0.06 31 1 -0.38 -0.19 -0.12 0.09 0.02 0.00 0.28 0.08 0.01 32 8 0.02 0.03 -0.04 0.02 0.00 0.00 -0.01 -0.02 0.03 33 1 0.00 -0.01 0.01 0.15 0.06 -0.10 -0.04 0.00 0.02 34 6 -0.04 0.05 -0.11 0.00 0.01 0.00 0.00 -0.01 0.02 35 1 -0.03 0.22 0.24 0.10 -0.01 -0.05 0.25 -0.07 -0.16 36 1 0.12 -0.31 -0.12 -0.10 0.02 0.05 -0.25 0.08 0.14 37 6 0.04 -0.05 0.08 0.01 -0.01 0.02 0.01 -0.02 0.03 38 1 0.14 0.22 -0.03 -0.07 0.05 0.05 -0.20 0.10 0.12 39 1 -0.19 -0.16 -0.09 0.08 -0.05 -0.08 0.20 -0.09 -0.16 40 6 -0.03 0.04 -0.07 -0.01 0.02 -0.03 -0.03 0.04 -0.07 41 1 0.05 -0.20 -0.06 -0.07 -0.07 0.02 -0.19 -0.15 0.06 42 1 -0.01 0.15 0.16 0.10 0.06 0.02 0.24 0.11 0.02 43 6 0.03 -0.03 0.07 0.02 -0.03 0.04 0.04 -0.06 0.10 44 1 0.08 0.17 0.00 -0.02 0.11 0.03 -0.06 0.25 0.09 45 1 -0.11 -0.12 -0.08 0.00 -0.09 -0.08 0.02 -0.20 -0.19 46 6 -0.02 0.02 -0.04 -0.01 0.02 -0.03 -0.03 0.04 -0.07 47 1 0.03 -0.04 0.08 0.03 -0.04 0.06 0.06 -0.08 0.14 48 1 0.09 -0.14 -0.06 0.05 -0.10 -0.04 0.12 -0.22 -0.09 49 1 -0.05 0.09 0.13 -0.04 0.07 0.09 -0.08 0.16 0.20 70 71 72 A A A Frequencies -- 1236.6307 1252.9169 1254.4000 Red. masses -- 1.8502 1.2966 1.5637 Frc consts -- 1.6670 1.1992 1.4497 IR Inten -- 12.3691 1.9958 9.8429 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 2 6 0.16 0.05 0.02 0.01 -0.03 0.01 -0.01 -0.10 0.03 3 6 -0.03 0.03 0.02 0.00 0.02 -0.01 0.01 0.07 -0.04 4 1 0.11 0.00 0.05 0.02 0.02 -0.01 0.02 0.06 -0.04 5 1 -0.34 -0.30 -0.17 -0.09 -0.07 -0.04 -0.23 -0.21 -0.09 6 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.07 0.00 7 1 -0.08 0.26 -0.02 0.02 -0.09 0.01 0.12 -0.40 0.03 8 6 -0.06 -0.02 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 9 1 0.10 0.09 0.08 -0.01 0.00 0.02 -0.05 -0.01 0.04 10 1 0.07 0.01 0.21 0.02 -0.02 -0.02 0.05 -0.06 -0.10 11 1 0.07 -0.02 -0.19 0.01 -0.03 -0.01 0.02 -0.08 0.01 12 6 -0.06 -0.02 -0.02 -0.01 0.01 0.00 -0.01 0.02 -0.01 13 1 0.06 0.08 0.04 0.02 0.03 -0.01 0.04 0.07 -0.03 14 1 -0.05 -0.22 0.09 0.00 -0.02 0.00 0.02 -0.01 -0.03 15 1 0.12 -0.03 0.03 0.03 0.01 0.00 0.06 0.03 0.00 16 6 -0.16 -0.03 -0.01 0.02 -0.02 0.00 0.06 -0.09 -0.02 17 6 0.01 0.04 -0.03 -0.02 0.02 0.01 -0.05 0.06 0.04 18 1 -0.08 -0.07 -0.05 -0.03 0.01 0.00 -0.06 0.05 0.04 19 1 0.41 -0.05 0.20 0.10 -0.02 0.04 0.30 -0.04 0.11 20 6 0.06 0.01 0.01 -0.01 0.01 0.00 -0.02 0.03 0.00 21 1 -0.12 0.01 -0.08 0.02 0.00 -0.01 0.06 0.01 -0.04 22 1 -0.05 -0.05 -0.21 0.00 -0.01 0.02 -0.02 -0.07 0.12 23 1 -0.05 -0.03 0.17 0.01 -0.02 -0.01 0.03 -0.08 0.00 24 6 0.05 0.02 0.01 0.00 0.01 0.00 -0.01 0.03 0.01 25 1 -0.07 0.03 -0.04 -0.02 0.01 0.02 -0.07 0.04 0.01 26 1 0.14 -0.16 -0.05 0.00 -0.01 0.00 -0.01 -0.02 0.03 27 1 -0.06 -0.09 -0.02 -0.01 0.00 0.00 -0.07 -0.01 0.00 28 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 -0.03 0.00 0.01 0.19 0.00 -0.07 -0.05 0.00 0.02 30 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.01 -0.01 31 1 0.01 0.01 0.01 0.09 0.00 -0.06 -0.03 -0.01 0.01 32 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 33 1 0.01 -0.05 0.00 -0.04 0.16 -0.01 -0.17 0.58 -0.04 34 6 0.01 0.00 0.00 -0.07 -0.01 0.03 0.02 0.01 -0.01 35 1 -0.02 0.00 0.01 0.34 -0.06 -0.18 -0.11 0.02 0.06 36 1 -0.03 0.01 0.02 0.32 -0.05 -0.17 -0.10 0.01 0.05 37 6 0.00 0.00 0.00 -0.06 0.00 0.03 0.02 0.00 -0.01 38 1 -0.04 0.01 0.02 0.34 -0.05 -0.18 -0.11 0.01 0.06 39 1 0.00 0.00 0.00 0.34 -0.05 -0.17 -0.12 0.02 0.06 40 6 0.00 0.00 -0.01 -0.03 0.04 0.04 0.01 -0.01 -0.01 41 1 -0.03 -0.01 0.01 0.29 0.00 -0.13 -0.10 0.00 0.04 42 1 0.00 0.00 0.00 0.28 0.00 -0.12 -0.10 0.00 0.04 43 6 0.00 0.00 0.01 -0.04 -0.04 -0.01 0.01 0.01 0.00 44 1 -0.01 0.02 0.01 0.10 -0.05 -0.08 -0.03 0.02 0.02 45 1 0.00 -0.01 -0.01 0.10 -0.05 -0.06 -0.04 0.02 0.02 46 6 0.00 0.00 -0.01 0.03 0.03 0.01 -0.01 -0.01 0.00 47 1 0.00 0.00 0.01 0.07 -0.08 -0.08 -0.02 0.03 0.02 48 1 0.01 -0.01 -0.01 -0.08 -0.01 0.06 0.03 0.01 -0.02 49 1 0.00 0.01 0.01 -0.10 0.01 0.01 0.03 0.00 0.00 73 74 75 A A A Frequencies -- 1267.5302 1269.2450 1286.8854 Red. masses -- 2.5145 2.1196 1.2645 Frc consts -- 2.3803 2.0119 1.2338 IR Inten -- 39.5696 10.8315 5.6905 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 0.01 0.01 2 6 0.15 0.08 0.21 0.04 -0.03 -0.11 0.00 -0.01 0.00 3 6 -0.02 0.00 -0.08 -0.01 0.03 0.04 0.00 0.00 0.00 4 1 -0.27 -0.15 -0.15 0.31 0.18 0.14 0.02 0.02 0.00 5 1 -0.12 -0.13 -0.01 -0.18 -0.13 -0.10 -0.01 -0.01 0.00 6 6 -0.02 0.03 0.01 0.01 -0.06 0.01 0.00 0.00 0.00 7 1 -0.03 -0.22 0.00 -0.14 0.36 -0.03 -0.01 0.00 0.00 8 6 -0.05 -0.03 -0.05 -0.02 0.01 0.02 0.00 0.00 0.00 9 1 0.14 0.09 0.02 -0.02 0.01 0.09 0.00 0.00 0.01 10 1 0.08 -0.02 0.12 0.02 0.01 0.07 0.01 0.00 0.00 11 1 0.10 0.01 -0.26 -0.01 -0.03 0.02 0.00 0.00 0.00 12 6 -0.06 -0.03 -0.08 -0.01 0.01 0.03 0.00 0.00 0.00 13 1 0.12 0.10 0.18 -0.02 0.01 -0.08 0.01 0.01 -0.01 14 1 -0.14 -0.21 0.19 0.06 -0.03 -0.06 0.00 0.00 0.00 15 1 0.23 0.16 -0.02 -0.03 -0.12 0.04 0.00 0.01 0.00 16 6 0.14 0.05 0.05 0.11 0.00 0.22 0.00 0.01 0.01 17 6 -0.01 -0.04 -0.01 -0.01 0.00 -0.08 0.00 0.00 -0.01 18 1 0.10 0.00 0.02 -0.42 -0.03 -0.20 0.00 -0.01 0.00 19 1 -0.33 0.04 -0.13 0.00 0.03 0.06 -0.01 0.00 0.00 20 6 -0.05 -0.02 -0.02 -0.04 0.01 -0.05 0.00 0.00 0.00 21 1 0.11 -0.01 0.09 0.14 0.00 -0.04 0.01 0.00 0.01 22 1 0.05 0.06 0.14 0.02 0.04 0.05 0.00 0.01 0.00 23 1 0.06 0.03 -0.18 0.09 -0.01 -0.20 0.00 0.00 -0.01 24 6 -0.05 -0.02 -0.03 -0.04 -0.01 -0.08 0.00 0.00 -0.01 25 1 0.08 -0.03 0.07 0.09 0.02 0.19 0.01 0.00 0.00 26 1 -0.14 0.15 0.06 -0.21 0.08 0.17 -0.02 0.00 0.02 27 1 0.11 0.08 0.02 0.25 -0.07 -0.01 0.02 -0.02 0.00 28 8 -0.05 -0.01 -0.02 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 29 1 0.01 0.00 0.00 0.00 0.00 0.00 0.38 0.02 -0.16 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.03 31 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.28 -0.02 0.07 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 33 1 -0.01 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.05 35 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.28 -0.06 0.06 36 1 -0.03 0.00 0.01 -0.04 0.00 0.02 0.26 0.08 -0.10 37 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 -0.08 38 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.10 -0.16 0.00 39 1 -0.04 0.00 0.01 -0.05 -0.01 0.02 0.10 0.13 0.08 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 41 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.25 0.11 0.15 42 1 -0.03 0.00 0.02 -0.04 0.00 0.02 0.18 -0.09 -0.15 43 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.04 44 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.30 0.12 0.18 45 1 -0.02 0.01 0.02 -0.03 0.01 0.02 0.26 -0.10 -0.19 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.05 47 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.03 -0.04 0.10 48 1 0.00 0.01 0.00 0.00 0.02 0.00 0.08 -0.14 -0.06 49 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.04 0.11 0.13 76 77 78 A A A Frequencies -- 1307.3577 1320.2947 1324.4260 Red. masses -- 1.2024 1.2627 1.3143 Frc consts -- 1.2109 1.2968 1.3583 IR Inten -- 20.9481 0.2540 11.7454 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.01 0.02 -0.01 0.00 0.00 0.02 0.01 0.00 2 6 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.03 0.02 0.07 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.00 4 1 0.01 0.01 0.00 -0.06 -0.06 -0.02 -0.29 -0.30 -0.08 5 1 0.02 0.02 0.01 0.06 0.07 0.01 0.32 0.37 0.05 6 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.06 0.01 -0.06 7 1 -0.01 0.00 0.00 0.03 0.01 -0.01 0.13 0.05 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.03 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.04 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 13 1 0.01 0.01 -0.01 0.00 0.00 0.02 0.03 0.01 0.05 14 1 0.00 0.03 -0.01 -0.01 0.01 0.00 -0.05 0.07 0.04 15 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.07 -0.02 16 6 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.07 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 18 1 0.03 -0.01 0.01 -0.08 0.02 -0.02 -0.40 0.09 -0.11 19 1 0.04 -0.01 0.01 0.09 -0.03 0.02 0.47 -0.14 0.10 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 21 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.03 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.03 23 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.03 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 25 1 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 0.06 26 1 0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.01 -0.08 0.05 27 1 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.06 -0.01 28 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.02 -0.01 -0.01 29 1 0.60 -0.11 -0.30 -0.17 0.05 0.10 0.00 0.00 -0.01 30 6 -0.05 0.02 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 31 1 -0.15 0.04 0.06 0.32 -0.05 -0.16 -0.01 0.00 0.01 32 8 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 33 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.01 34 6 -0.01 0.00 0.04 -0.08 0.03 0.03 0.02 0.00 -0.01 35 1 0.40 -0.09 -0.23 0.16 0.02 -0.05 -0.03 0.01 0.02 36 1 -0.18 0.08 0.12 0.48 -0.09 -0.25 -0.11 0.00 0.05 37 6 0.01 -0.03 0.01 -0.02 -0.03 -0.02 0.01 0.01 0.00 38 1 0.00 0.04 0.01 -0.03 -0.03 -0.01 0.05 0.00 -0.02 39 1 -0.10 -0.05 0.01 0.07 -0.02 -0.03 -0.07 0.01 0.03 40 6 0.03 0.01 -0.03 0.07 0.01 -0.01 -0.01 -0.01 0.01 41 1 -0.19 -0.02 0.09 -0.19 0.05 0.11 0.05 0.01 -0.02 42 1 -0.13 0.05 0.10 -0.35 0.04 0.16 0.06 -0.02 -0.04 43 6 0.03 0.01 -0.01 0.07 0.01 -0.03 -0.02 0.00 0.01 44 1 0.03 0.00 -0.01 -0.36 0.04 0.19 0.03 0.00 -0.02 45 1 -0.29 0.04 0.15 -0.17 0.04 0.09 0.09 -0.01 -0.04 46 6 -0.01 -0.03 0.01 -0.03 -0.02 -0.01 0.00 0.01 0.00 47 1 -0.05 0.06 0.02 -0.06 0.08 0.08 0.02 -0.02 -0.01 48 1 0.00 0.07 0.00 0.05 0.03 -0.05 0.00 -0.02 0.00 49 1 0.06 -0.03 -0.03 0.05 0.03 0.05 -0.02 0.00 0.00 79 80 81 A A A Frequencies -- 1325.8856 1329.1075 1363.1555 Red. masses -- 1.1269 1.0678 1.7917 Frc consts -- 1.1672 1.1113 1.9616 IR Inten -- 1.2412 1.0113 149.1986 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.01 0.14 0.04 0.06 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 4 1 -0.03 -0.03 -0.01 0.01 0.01 0.00 0.23 0.20 0.07 5 1 0.03 0.03 0.00 0.00 0.00 0.00 0.07 0.08 0.06 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.03 7 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 0.15 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.10 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.05 0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.05 0.00 14 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.11 -0.08 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.04 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.02 18 1 -0.04 0.01 -0.01 0.02 0.00 0.00 0.26 -0.04 0.08 19 1 0.04 -0.01 0.01 0.00 0.00 0.00 0.07 -0.02 0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.01 0.13 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.08 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 0.09 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 25 1 0.01 0.00 0.00 0.01 0.00 0.00 0.12 -0.03 -0.03 26 1 -0.01 0.00 0.02 0.00 -0.01 0.00 0.07 -0.11 -0.06 27 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.07 -0.05 0.02 28 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.10 -0.03 -0.06 29 1 0.06 0.02 -0.02 0.13 -0.03 -0.07 0.01 0.06 0.01 30 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.04 0.01 0.04 31 1 -0.07 -0.01 0.02 -0.06 0.01 0.03 0.54 -0.06 -0.22 32 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.02 34 6 0.02 -0.03 0.04 0.02 -0.01 0.01 -0.01 0.02 -0.02 35 1 -0.30 -0.05 0.08 -0.01 -0.03 -0.02 -0.10 0.05 0.07 36 1 0.26 0.06 -0.10 -0.08 0.05 0.06 0.11 -0.07 -0.07 37 6 -0.01 0.01 -0.02 0.02 -0.02 0.04 0.04 0.00 -0.03 38 1 -0.45 0.02 0.21 -0.23 0.11 0.14 -0.16 0.01 0.07 39 1 0.46 -0.02 -0.21 0.20 -0.09 -0.15 -0.18 0.04 0.10 40 6 -0.03 0.03 -0.06 0.00 0.00 0.01 0.00 -0.01 0.00 41 1 -0.01 -0.13 -0.04 0.48 -0.05 -0.24 -0.03 0.00 0.01 42 1 0.05 0.11 0.06 -0.45 0.04 0.22 0.02 -0.02 -0.02 43 6 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.05 0.01 0.03 44 1 0.31 -0.03 -0.16 -0.29 -0.04 0.12 0.19 -0.01 -0.10 45 1 -0.30 0.03 0.14 0.37 0.02 -0.13 0.18 -0.02 -0.09 46 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.01 0.01 0.00 47 1 -0.01 0.02 -0.04 0.00 -0.01 -0.01 0.04 -0.05 -0.04 48 1 -0.04 0.07 0.04 0.04 -0.04 -0.03 0.00 -0.05 0.02 49 1 0.03 -0.06 -0.07 -0.04 0.03 0.03 -0.02 -0.02 -0.04 82 83 84 A A A Frequencies -- 1372.5632 1374.5951 1386.0169 Red. masses -- 1.5296 1.4485 1.2544 Frc consts -- 1.6978 1.6126 1.4197 IR Inten -- 20.4595 2.1432 6.4266 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 2 6 0.01 0.01 0.00 0.03 0.03 0.02 -0.01 -0.02 0.01 3 6 -0.04 -0.03 -0.02 -0.07 -0.03 -0.03 0.02 0.02 0.00 4 1 0.14 0.13 0.04 0.08 0.10 0.02 -0.07 -0.06 -0.03 5 1 0.10 0.12 0.05 0.22 0.30 0.03 -0.06 -0.07 -0.02 6 6 0.02 -0.02 0.02 0.04 -0.13 0.01 -0.01 0.01 -0.01 7 1 -0.04 0.04 -0.01 -0.09 0.33 -0.02 0.03 -0.07 0.01 8 6 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.02 -0.01 -0.05 9 1 0.03 0.02 0.10 0.04 0.02 0.09 -0.03 -0.04 0.21 10 1 0.01 0.03 0.08 0.01 0.03 0.09 -0.02 0.11 0.13 11 1 -0.06 0.05 0.06 -0.06 0.04 0.04 -0.12 0.03 0.15 12 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.06 -0.03 13 1 0.05 0.04 0.00 0.05 0.04 0.03 -0.19 -0.18 0.13 14 1 0.00 0.06 -0.03 -0.02 0.03 0.00 0.00 -0.21 0.14 15 1 0.02 0.03 0.01 0.03 0.03 0.00 -0.04 -0.23 -0.01 16 6 0.00 0.00 -0.01 -0.03 0.01 -0.03 0.00 0.00 -0.01 17 6 -0.02 0.00 -0.01 0.07 0.02 0.03 0.02 0.00 0.02 18 1 0.11 -0.01 0.04 -0.14 0.04 -0.03 -0.10 0.02 -0.02 19 1 0.01 0.01 0.03 -0.36 0.14 -0.07 -0.05 0.00 -0.05 20 6 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 -0.01 0.07 21 1 0.02 0.01 0.05 -0.05 -0.02 -0.13 0.02 -0.06 -0.32 22 1 0.01 0.00 0.04 -0.03 0.01 -0.11 -0.06 0.11 -0.25 23 1 -0.02 -0.04 0.04 0.04 0.07 -0.07 0.14 0.14 -0.24 24 6 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.06 0.05 0.02 25 1 0.05 -0.01 -0.03 -0.09 0.01 -0.02 0.32 -0.09 -0.14 26 1 0.02 -0.04 -0.01 0.00 0.06 0.00 0.13 -0.24 -0.14 27 1 0.01 -0.04 0.00 -0.06 0.02 -0.01 0.20 -0.22 0.04 28 8 -0.04 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 29 1 -0.09 0.03 0.04 0.01 -0.01 -0.01 0.06 -0.02 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 31 1 -0.01 0.01 0.03 -0.02 0.00 0.01 0.09 -0.02 -0.07 32 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.12 -0.02 -0.17 0.60 -0.04 -0.03 -0.01 0.02 34 6 0.07 -0.03 -0.05 -0.01 0.00 0.01 0.01 0.00 -0.01 35 1 -0.25 0.02 0.13 0.06 -0.01 -0.03 -0.05 0.01 0.03 36 1 -0.24 0.02 0.11 0.04 0.00 -0.02 -0.03 0.00 0.02 37 6 -0.09 0.02 0.05 0.02 0.00 -0.01 -0.01 0.00 0.00 38 1 0.34 -0.03 -0.16 -0.06 0.01 0.03 0.02 0.00 -0.01 39 1 0.33 -0.03 -0.16 -0.06 0.00 0.03 0.02 0.00 -0.01 40 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.10 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 42 1 0.10 0.00 -0.05 -0.02 0.00 0.01 0.00 0.00 0.00 43 6 0.10 -0.02 -0.05 -0.02 0.00 0.01 0.00 0.00 0.00 44 1 -0.35 0.03 0.17 0.06 -0.01 -0.03 -0.01 0.00 0.00 45 1 -0.35 0.03 0.17 0.06 -0.01 -0.03 -0.01 0.00 0.00 46 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.06 0.08 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 48 1 0.01 0.09 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 49 1 0.05 0.03 0.07 -0.01 -0.01 -0.01 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1387.9948 1391.9236 1392.2001 Red. masses -- 1.3800 1.5942 1.3760 Frc consts -- 1.5664 1.8199 1.5713 IR Inten -- 1.7359 1.8867 8.0855 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.02 3 6 0.06 0.06 0.03 -0.01 -0.01 -0.01 0.03 0.07 0.03 4 1 -0.25 -0.24 -0.07 0.06 0.07 0.01 -0.28 -0.34 -0.08 5 1 -0.15 -0.14 -0.11 0.00 -0.01 0.01 -0.03 0.02 -0.06 6 6 -0.02 -0.04 -0.02 -0.01 0.02 0.00 0.02 -0.10 0.01 7 1 0.00 0.15 0.00 0.04 -0.13 0.01 -0.13 0.54 -0.03 8 6 -0.01 0.02 0.06 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 -0.05 -0.02 -0.27 0.01 0.00 0.02 -0.03 -0.02 -0.01 10 1 0.00 -0.12 -0.21 0.00 0.01 0.01 0.00 0.00 -0.02 11 1 0.17 -0.11 -0.17 -0.01 0.01 0.01 -0.01 -0.04 0.03 12 6 -0.02 -0.05 0.02 0.00 0.00 0.00 0.02 0.05 -0.03 13 1 0.20 0.19 -0.12 0.01 0.01 -0.01 -0.15 -0.14 0.11 14 1 0.00 0.24 -0.17 0.01 0.01 -0.02 -0.01 -0.17 0.15 15 1 0.06 0.24 0.01 0.01 0.01 0.00 -0.05 -0.19 -0.02 16 6 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 17 6 0.06 -0.01 0.02 0.02 -0.01 0.01 -0.06 0.03 -0.04 18 1 -0.19 0.02 -0.06 -0.10 0.04 -0.03 0.38 -0.15 0.10 19 1 -0.23 0.06 -0.10 -0.01 -0.01 -0.01 -0.01 0.04 0.04 20 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.03 21 1 -0.05 -0.01 -0.08 -0.01 0.00 -0.01 0.04 0.03 0.18 22 1 -0.02 0.01 -0.09 0.00 0.00 0.00 0.03 -0.04 0.14 23 1 0.03 0.07 -0.06 -0.01 0.01 0.00 -0.06 -0.10 0.11 24 6 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 25 1 0.12 -0.04 -0.06 -0.04 0.01 0.01 -0.04 0.01 0.00 26 1 0.05 -0.09 -0.05 -0.03 0.04 0.04 0.00 0.03 -0.01 27 1 0.07 -0.08 0.01 -0.04 0.02 -0.01 -0.01 0.03 0.00 28 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.08 0.00 -0.03 0.00 -0.02 0.00 0.02 -0.01 -0.01 30 6 -0.03 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 31 1 0.27 -0.04 -0.14 0.02 -0.01 -0.03 0.05 -0.01 -0.03 32 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.08 0.00 0.03 0.00 0.00 0.00 0.01 0.01 -0.02 34 6 0.03 0.00 -0.02 0.04 -0.01 -0.03 0.01 0.00 -0.01 35 1 -0.12 0.03 0.07 -0.11 0.01 0.06 -0.04 0.01 0.02 36 1 -0.06 -0.01 0.03 -0.11 0.01 0.05 -0.03 0.00 0.01 37 6 -0.01 0.00 0.01 -0.11 0.01 0.05 -0.02 0.00 0.01 38 1 0.04 0.00 -0.02 0.31 -0.04 -0.16 0.06 -0.01 -0.03 39 1 0.03 0.00 -0.01 0.30 -0.04 -0.15 0.06 -0.01 -0.03 40 6 0.00 0.00 0.00 0.13 -0.01 -0.06 0.02 0.00 -0.01 41 1 0.01 0.00 0.00 -0.39 0.04 0.20 -0.06 0.01 0.03 42 1 0.02 0.00 -0.01 -0.39 0.04 0.19 -0.06 0.01 0.03 43 6 0.01 0.00 0.00 -0.09 0.02 0.05 -0.01 0.00 0.01 44 1 -0.03 0.00 0.01 0.28 -0.02 -0.13 0.04 0.00 -0.02 45 1 -0.03 0.00 0.01 0.27 -0.02 -0.12 0.04 0.00 -0.02 46 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.01 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.10 0.05 0.00 0.02 0.01 48 1 0.00 0.01 0.00 -0.14 0.01 0.06 -0.02 0.00 0.01 49 1 0.01 0.00 0.01 -0.14 0.01 0.07 -0.02 0.00 0.01 88 89 90 A A A Frequencies -- 1393.2086 1402.8531 1407.8547 Red. masses -- 1.4337 1.2485 1.3939 Frc consts -- 1.6396 1.4476 1.6277 IR Inten -- 42.5946 3.4993 29.7477 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.02 -0.03 2 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 3 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 4 1 0.08 0.02 0.03 -0.01 -0.01 0.00 0.12 0.14 0.04 5 1 0.09 0.10 0.05 -0.01 -0.01 0.00 0.10 0.11 0.04 6 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.03 0.01 0.02 7 1 -0.11 0.15 -0.03 0.00 0.00 0.00 -0.08 -0.01 -0.03 8 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.02 0.01 0.05 9 1 0.01 0.01 -0.15 0.00 0.00 0.01 -0.03 0.00 -0.25 10 1 0.00 -0.06 -0.08 0.00 0.00 0.01 -0.01 -0.10 -0.16 11 1 0.09 -0.02 -0.12 -0.01 0.00 0.01 0.18 -0.07 -0.21 12 6 -0.02 -0.05 0.02 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.16 0.15 -0.11 0.00 0.00 0.00 -0.09 -0.08 0.04 14 1 -0.01 0.17 -0.11 0.00 0.00 0.00 0.02 -0.10 0.02 15 1 0.03 0.19 0.01 0.00 0.00 0.00 0.00 -0.08 0.01 16 6 0.06 -0.02 -0.02 0.00 0.00 0.00 0.03 -0.01 0.00 17 6 -0.08 0.03 -0.03 0.00 0.00 0.00 -0.06 0.02 -0.02 18 1 0.35 -0.08 0.10 -0.01 0.00 0.00 0.20 -0.07 0.06 19 1 0.15 -0.02 0.09 -0.01 0.00 0.00 0.16 -0.04 0.05 20 6 -0.02 0.00 0.03 0.00 0.00 0.00 -0.01 -0.01 0.05 21 1 0.06 -0.02 -0.12 0.00 0.00 0.00 -0.01 -0.04 -0.23 22 1 -0.03 0.04 -0.07 0.00 0.00 0.00 -0.06 0.05 -0.16 23 1 0.09 0.02 -0.12 0.00 0.00 0.01 0.12 0.12 -0.22 24 6 -0.07 0.05 0.03 0.00 0.00 0.00 0.02 -0.02 -0.01 25 1 0.32 -0.08 -0.12 0.00 0.00 0.00 -0.17 0.04 0.03 26 1 0.14 -0.23 -0.16 0.00 0.00 0.00 -0.07 0.15 0.06 27 1 0.21 -0.19 0.06 0.00 0.00 0.00 -0.09 0.09 -0.02 28 8 0.02 0.00 0.01 0.00 0.00 0.00 0.04 0.01 0.02 29 1 -0.11 0.02 0.05 0.00 0.01 0.00 0.25 -0.14 -0.10 30 6 0.04 -0.01 -0.03 0.00 0.00 0.00 -0.07 0.02 0.05 31 1 -0.29 0.05 0.16 0.00 0.01 0.01 0.35 -0.11 -0.31 32 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 0.02 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 0.03 34 6 -0.03 -0.01 0.02 -0.01 0.00 0.01 0.04 0.01 -0.02 35 1 0.11 -0.03 -0.07 0.02 0.00 -0.02 -0.13 0.04 0.09 36 1 0.05 0.01 -0.02 0.03 -0.01 -0.01 -0.08 0.01 0.04 37 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 38 1 0.01 0.00 0.00 -0.09 0.02 0.05 0.00 0.00 0.00 39 1 0.02 -0.01 -0.01 -0.09 0.01 0.05 -0.01 0.01 0.01 40 6 0.02 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 41 1 -0.06 0.00 0.03 0.09 -0.03 -0.05 0.03 0.00 -0.02 42 1 -0.07 0.01 0.04 0.08 -0.02 -0.06 0.04 -0.01 -0.02 43 6 -0.02 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 44 1 0.06 0.00 -0.03 -0.01 0.00 0.01 -0.02 0.00 0.01 45 1 0.06 0.00 -0.03 -0.01 0.00 0.00 -0.02 0.00 0.01 46 6 0.01 0.00 0.00 0.08 -0.08 -0.08 0.00 0.00 0.00 47 1 0.00 0.01 0.01 -0.13 0.45 0.30 -0.01 0.02 0.01 48 1 -0.02 0.00 0.01 -0.46 0.29 0.12 -0.02 0.02 0.00 49 1 -0.03 0.00 0.01 -0.32 0.12 0.44 -0.01 0.01 0.02 91 92 93 A A A Frequencies -- 1408.7775 1427.8948 1465.6843 Red. masses -- 1.2394 1.6667 1.0611 Frc consts -- 1.4493 2.0021 1.3431 IR Inten -- 16.5358 34.2674 1.7089 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.13 0.04 0.06 0.01 0.00 0.00 2 6 -0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 3 6 0.03 0.04 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.02 4 1 -0.09 -0.19 -0.03 0.03 0.05 0.01 0.16 -0.20 0.02 5 1 -0.07 -0.09 0.02 0.00 0.02 -0.02 -0.01 -0.04 0.25 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.08 -0.01 -0.06 -0.02 -0.03 0.00 0.01 0.00 8 6 0.02 -0.01 -0.07 -0.01 0.02 0.06 -0.02 -0.01 0.00 9 1 0.00 -0.03 0.31 -0.05 -0.01 -0.26 0.22 0.15 0.00 10 1 0.00 0.14 0.21 -0.01 -0.11 -0.20 0.10 -0.13 -0.08 11 1 -0.21 0.07 0.24 0.18 -0.09 -0.19 -0.07 0.16 0.03 12 6 -0.02 -0.05 0.02 0.02 0.04 -0.02 0.01 0.01 0.02 13 1 0.18 0.16 -0.10 -0.11 -0.11 0.11 -0.11 -0.07 -0.22 14 1 -0.01 0.21 -0.12 -0.02 -0.11 0.13 0.09 -0.17 -0.03 15 1 0.04 0.20 0.00 -0.06 -0.18 -0.02 -0.06 0.13 -0.02 16 6 0.02 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.01 17 6 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 0.02 18 1 0.17 -0.10 0.05 0.04 -0.02 0.01 -0.03 -0.23 0.01 19 1 0.11 -0.04 -0.01 0.01 -0.02 -0.01 0.02 -0.05 -0.23 20 6 -0.01 -0.01 0.06 0.00 -0.01 0.06 0.02 0.00 0.00 21 1 0.03 -0.06 -0.28 -0.06 -0.05 -0.25 -0.28 0.01 -0.02 22 1 -0.06 0.09 -0.21 -0.07 0.04 -0.21 -0.03 -0.17 0.10 23 1 0.14 0.12 -0.23 0.13 0.14 -0.21 -0.02 0.17 -0.06 24 6 0.04 -0.03 -0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.03 25 1 -0.25 0.06 0.08 -0.15 0.05 0.11 0.18 0.03 0.35 26 1 -0.10 0.20 0.09 -0.05 0.07 0.08 0.01 -0.27 0.07 27 1 -0.15 0.16 -0.03 -0.11 0.14 -0.03 -0.02 0.24 0.00 28 8 0.00 0.00 0.00 -0.09 -0.03 -0.05 0.00 0.00 0.00 29 1 -0.02 0.01 0.01 -0.23 0.28 0.07 -0.04 -0.13 0.04 30 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.01 0.01 0.01 31 1 -0.01 0.00 0.01 -0.17 0.14 0.37 -0.07 -0.05 -0.11 32 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 33 1 0.04 -0.15 0.01 -0.02 0.00 0.05 0.00 0.02 0.00 34 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 -0.01 0.00 35 1 0.00 0.00 0.00 0.06 -0.04 -0.08 0.02 0.03 0.06 36 1 0.00 0.00 0.00 0.06 -0.05 -0.03 0.01 0.06 -0.02 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 -0.03 0.01 39 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.02 40 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1469.8939 1471.0819 1472.5380 Red. masses -- 1.0837 1.0675 1.1052 Frc consts -- 1.3796 1.3611 1.4119 IR Inten -- 2.4150 1.3793 1.3020 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 -0.02 -0.01 0.01 -0.02 0.01 -0.02 0.02 4 1 0.15 -0.20 0.02 0.12 -0.15 0.02 -0.16 0.23 -0.02 5 1 -0.01 -0.04 0.25 -0.01 -0.03 0.19 0.02 0.05 -0.27 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.03 0.05 8 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 9 1 0.09 0.06 0.03 0.03 0.02 0.02 -0.03 -0.02 -0.02 10 1 0.01 -0.04 -0.05 -0.02 -0.02 -0.04 0.05 0.02 0.10 11 1 -0.02 0.10 -0.01 0.00 0.06 -0.02 -0.03 -0.10 0.06 12 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 13 1 -0.07 -0.04 -0.15 -0.04 -0.03 -0.07 0.09 0.06 0.14 14 1 0.07 -0.11 -0.03 0.04 -0.06 -0.02 -0.07 0.13 0.03 15 1 -0.03 0.11 -0.01 -0.01 0.05 0.00 0.02 -0.09 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 17 6 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 18 1 -0.05 -0.12 -0.01 -0.04 -0.06 -0.01 0.04 -0.08 0.02 19 1 0.03 -0.03 -0.12 0.02 -0.02 -0.06 0.02 -0.02 -0.07 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 21 1 0.02 0.00 0.02 0.06 0.00 0.02 -0.18 0.01 -0.02 22 1 0.01 0.01 0.01 0.01 0.03 -0.01 0.00 -0.10 0.10 23 1 -0.01 -0.02 0.02 0.00 -0.04 0.02 -0.04 0.13 -0.02 24 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 -0.02 25 1 -0.08 -0.02 -0.19 -0.08 -0.02 -0.17 0.15 0.03 0.30 26 1 0.01 0.14 -0.07 0.00 0.13 -0.05 0.02 -0.24 0.05 27 1 0.05 -0.14 0.01 0.03 -0.12 0.00 -0.01 0.21 0.00 28 8 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 29 1 0.09 0.35 -0.10 0.04 0.16 -0.04 0.10 0.30 -0.10 30 6 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 31 1 0.22 0.11 0.26 0.10 0.05 0.11 0.21 0.10 0.21 32 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 -0.02 0.00 0.02 -0.02 0.00 0.03 0.08 0.01 -0.10 34 6 0.01 0.03 0.01 0.00 0.00 0.00 0.02 0.03 0.01 35 1 -0.15 -0.12 -0.23 0.01 0.01 0.02 -0.13 -0.09 -0.17 36 1 -0.02 -0.29 0.08 0.00 0.02 0.00 -0.02 -0.22 0.06 37 6 -0.01 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.00 0.00 38 1 0.01 0.23 -0.06 0.00 -0.26 0.06 0.01 0.05 -0.02 39 1 0.11 0.10 0.19 -0.12 -0.11 -0.21 0.03 0.02 0.04 40 6 0.00 0.02 0.01 -0.01 -0.04 -0.02 0.00 -0.01 0.00 41 1 0.00 -0.17 0.04 -0.01 0.41 -0.09 0.00 0.11 -0.03 42 1 -0.08 -0.07 -0.14 0.18 0.17 0.34 0.05 0.05 0.09 43 6 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 44 1 0.00 0.10 -0.02 0.01 -0.32 0.07 0.01 -0.14 0.03 45 1 0.04 0.04 0.08 -0.13 -0.14 -0.27 -0.06 -0.06 -0.12 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.01 0.02 -0.06 -0.05 0.01 -0.04 -0.03 48 1 0.00 -0.04 0.01 0.02 0.14 -0.04 0.01 0.07 -0.02 49 1 -0.02 -0.02 -0.03 0.08 0.06 0.11 0.04 0.03 0.05 97 98 99 A A A Frequencies -- 1473.5678 1478.1649 1482.0397 Red. masses -- 1.0668 1.0748 1.0819 Frc consts -- 1.3648 1.3837 1.4001 IR Inten -- 4.2087 1.8542 15.7789 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 -0.01 -0.01 2 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.02 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.03 -0.02 4 1 -0.22 0.16 -0.04 0.05 -0.07 0.01 0.21 -0.27 0.03 5 1 0.01 0.05 -0.27 -0.01 -0.02 0.08 -0.03 -0.08 0.32 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 7 1 -0.06 0.00 -0.03 -0.04 -0.01 -0.02 -0.15 -0.05 -0.08 8 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.22 0.15 0.01 -0.04 -0.03 0.00 0.01 0.01 0.02 10 1 0.15 -0.13 -0.03 -0.04 0.02 -0.01 -0.02 0.00 -0.02 11 1 -0.10 0.11 0.08 0.02 0.00 -0.03 -0.01 0.04 0.00 12 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 13 1 -0.16 -0.10 -0.35 0.01 0.01 0.03 0.12 0.08 0.20 14 1 0.15 -0.25 -0.08 -0.02 0.02 0.02 -0.12 0.17 0.08 15 1 -0.07 0.25 -0.02 0.00 -0.03 0.00 -0.01 -0.16 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.01 -0.04 -0.02 18 1 0.08 0.38 0.00 0.00 0.06 0.00 0.05 0.40 -0.01 19 1 -0.06 0.10 0.37 -0.02 0.02 0.05 -0.09 0.11 0.37 20 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 21 1 -0.09 0.01 0.04 0.06 0.00 0.01 0.00 0.02 0.10 22 1 -0.08 -0.12 -0.06 0.00 0.03 -0.04 -0.09 -0.10 -0.09 23 1 0.09 -0.03 -0.09 0.02 -0.05 0.01 0.11 -0.14 -0.04 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 25 1 -0.03 0.00 -0.01 0.01 0.00 0.03 0.09 0.02 0.23 26 1 0.01 0.04 -0.03 0.00 -0.02 0.01 0.02 -0.15 0.03 27 1 0.03 0.01 0.01 -0.02 0.02 0.00 -0.01 0.18 0.00 28 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 29 1 0.00 0.04 -0.01 -0.07 -0.26 0.07 0.05 0.08 -0.04 30 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 31 1 0.04 0.01 0.02 -0.17 -0.08 -0.18 0.08 0.02 0.05 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.04 -0.02 0.05 -0.03 0.00 0.04 -0.13 -0.03 0.15 34 6 0.00 0.01 0.00 0.00 0.02 0.01 0.01 0.01 0.00 35 1 -0.03 -0.02 -0.03 -0.06 -0.07 -0.14 -0.05 -0.02 -0.04 36 1 0.00 -0.05 0.01 0.01 -0.16 0.03 -0.01 -0.06 0.02 37 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.01 0.00 38 1 0.00 0.01 0.00 0.00 0.37 -0.09 0.00 -0.04 0.01 39 1 0.01 0.01 0.01 0.17 0.16 0.30 -0.02 -0.02 -0.04 40 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 41 1 0.00 0.03 -0.01 0.00 -0.05 0.01 0.00 0.05 -0.01 42 1 0.01 0.01 0.02 -0.03 -0.02 -0.04 0.02 0.02 0.04 43 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.01 0.00 44 1 0.00 -0.04 0.01 0.03 -0.35 0.06 -0.01 0.06 -0.01 45 1 -0.02 -0.02 -0.04 -0.12 -0.15 -0.30 0.02 0.02 0.05 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 -0.01 0.04 -0.14 -0.10 -0.01 0.04 0.03 48 1 0.00 0.02 -0.01 0.05 0.27 -0.08 -0.01 -0.07 0.02 49 1 0.01 0.01 0.02 0.17 0.12 0.20 -0.04 -0.03 -0.05 100 101 102 A A A Frequencies -- 1484.2673 1487.0753 1487.2502 Red. masses -- 1.0555 1.0581 1.0402 Frc consts -- 1.3700 1.3787 1.3556 IR Inten -- 0.1909 8.0531 10.4903 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.01 -0.02 -0.01 -0.03 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 1 -0.02 0.02 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 8 6 0.03 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 9 1 -0.27 -0.20 0.11 0.14 0.07 0.21 0.00 0.00 0.00 10 1 -0.30 0.21 -0.03 -0.20 -0.02 -0.26 0.00 0.00 0.00 11 1 0.13 0.00 -0.16 0.01 0.42 -0.13 0.00 0.00 0.00 12 6 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.16 -0.11 -0.20 0.02 0.00 0.20 0.00 0.00 0.00 14 1 0.19 -0.21 -0.19 0.02 0.09 -0.10 0.00 0.00 0.00 15 1 0.12 0.19 0.03 0.19 -0.11 0.05 0.00 0.00 0.00 16 6 -0.02 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 18 1 0.02 0.06 0.00 0.05 0.15 0.00 0.00 0.00 0.00 19 1 -0.02 0.02 0.05 -0.01 0.04 0.16 0.00 0.00 0.00 20 6 -0.02 -0.01 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 21 1 0.31 -0.04 -0.07 -0.18 -0.03 -0.20 0.00 0.00 0.00 22 1 0.12 0.29 -0.02 0.14 0.07 0.24 0.00 0.00 0.00 23 1 -0.09 -0.06 0.14 -0.21 0.35 0.05 0.00 0.00 0.00 24 6 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 25 1 0.15 0.02 0.23 0.03 -0.02 -0.11 0.00 0.00 0.00 26 1 -0.04 -0.22 0.15 -0.06 0.01 0.10 0.00 0.00 0.00 27 1 -0.14 0.13 -0.03 -0.11 -0.12 -0.03 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.06 -0.01 0.02 0.07 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 1 0.03 0.02 0.04 0.03 0.03 0.06 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 34 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35 1 -0.02 -0.02 -0.04 0.06 0.04 0.07 0.00 0.00 0.00 36 1 0.00 -0.05 0.01 0.00 0.10 -0.02 0.00 -0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 40 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 1 0.00 0.03 -0.01 0.00 -0.10 0.02 -0.03 0.00 0.01 42 1 0.02 0.01 0.03 -0.05 -0.04 -0.08 0.03 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 44 1 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.02 45 1 0.01 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.03 -0.02 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.04 47 1 -0.01 0.02 0.01 0.01 -0.05 -0.04 -0.25 0.32 -0.57 48 1 -0.01 -0.04 0.01 0.02 0.10 -0.03 0.44 0.09 -0.20 49 1 -0.03 -0.02 -0.03 0.06 0.04 0.07 -0.48 -0.06 0.11 103 104 105 A A A Frequencies -- 1488.0434 1491.7199 1498.1736 Red. masses -- 1.0797 1.0723 1.0909 Frc consts -- 1.4085 1.4058 1.4426 IR Inten -- 0.5365 3.2415 1.4904 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 4 1 -0.03 0.03 0.00 -0.14 0.15 -0.02 0.00 0.00 0.00 5 1 -0.01 0.00 -0.05 0.01 0.03 -0.21 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.30 -0.09 -0.14 -0.03 -0.01 -0.02 8 6 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 9 1 0.06 0.04 0.06 0.13 0.07 0.17 0.02 0.01 -0.01 10 1 -0.05 -0.02 -0.09 -0.12 -0.03 -0.19 0.02 -0.01 0.01 11 1 0.00 0.14 -0.04 -0.01 0.33 -0.07 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.07 0.00 -0.01 0.15 0.01 0.01 -0.01 14 1 0.00 0.03 -0.02 0.04 0.06 -0.11 -0.01 0.00 0.01 15 1 0.05 -0.04 0.01 0.18 -0.07 0.05 -0.02 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.05 -0.24 0.00 0.00 -0.01 0.00 19 1 0.01 0.00 -0.01 0.04 -0.05 -0.23 0.00 0.00 -0.01 20 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 21 1 -0.06 -0.01 -0.07 0.14 0.03 0.18 0.02 0.00 0.01 22 1 0.04 0.02 0.07 -0.11 -0.06 -0.18 0.00 0.01 -0.01 23 1 -0.06 0.11 0.01 0.16 -0.29 -0.03 0.01 -0.02 0.00 24 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 25 1 -0.03 -0.01 -0.08 -0.03 0.02 0.09 0.03 -0.01 0.00 26 1 -0.01 0.05 0.00 0.06 -0.02 -0.09 -0.02 -0.03 0.04 27 1 0.00 -0.06 0.00 0.10 0.11 0.03 -0.04 -0.01 -0.01 28 8 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 29 1 -0.06 -0.22 0.07 0.01 0.01 0.00 0.03 0.15 -0.04 30 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 31 1 -0.15 -0.07 -0.16 -0.01 0.01 0.01 0.09 0.05 0.11 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 -0.01 -0.19 -0.04 0.28 -0.02 0.00 0.03 34 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.02 35 1 -0.13 -0.13 -0.26 -0.01 0.00 0.00 0.16 0.15 0.29 36 1 0.01 -0.31 0.07 0.00 0.00 0.00 -0.01 0.35 -0.08 37 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 38 1 0.00 0.11 -0.02 0.00 -0.01 0.00 0.00 0.26 -0.07 39 1 0.05 0.05 0.09 0.00 -0.01 -0.01 0.12 0.11 0.21 40 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 41 1 0.00 0.33 -0.08 0.00 -0.02 0.00 0.00 -0.02 0.01 42 1 0.15 0.13 0.27 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 43 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.04 0.01 44 1 -0.03 0.04 0.01 0.00 0.01 0.00 -0.02 -0.32 0.10 45 1 -0.02 0.03 0.05 0.00 0.00 0.00 -0.17 -0.12 -0.25 46 6 0.02 0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.00 47 1 -0.05 0.18 0.13 0.00 -0.01 -0.01 -0.05 0.17 0.11 48 1 -0.07 -0.34 0.10 0.00 0.02 -0.01 -0.05 -0.34 0.10 49 1 -0.21 -0.15 -0.25 0.01 0.01 0.02 -0.21 -0.15 -0.25 106 107 108 A A A Frequencies -- 1501.2506 1506.3486 1509.2727 Red. masses -- 1.0534 1.0974 1.0749 Frc consts -- 1.3988 1.4671 1.4426 IR Inten -- 4.9038 14.8404 24.2352 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.05 -0.06 0.01 0.00 -0.01 0.00 0.03 0.00 0.01 5 1 0.00 -0.01 0.08 0.00 0.00 0.01 -0.02 -0.01 0.02 6 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 0.02 7 1 0.23 0.07 0.11 0.00 0.00 0.00 0.42 0.12 0.20 8 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 9 1 -0.16 -0.12 0.04 -0.01 -0.01 0.00 0.26 0.17 0.02 10 1 -0.17 0.13 0.00 0.00 0.01 0.01 0.08 -0.18 -0.19 11 1 0.07 -0.02 -0.07 0.00 -0.01 0.00 -0.04 0.25 -0.02 12 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.12 -0.11 0.12 -0.01 -0.01 0.02 0.03 0.02 0.06 14 1 0.18 -0.05 -0.29 0.02 0.00 -0.04 -0.04 0.05 0.03 15 1 0.36 0.00 0.09 0.05 0.00 0.01 -0.01 -0.06 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.06 0.00 0.00 0.00 0.00 0.02 0.01 0.01 19 1 0.00 0.01 0.06 0.00 0.00 0.00 -0.02 0.00 0.01 20 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 21 1 -0.23 0.04 0.09 -0.02 0.01 0.02 0.34 -0.01 0.03 22 1 -0.14 -0.27 -0.03 -0.02 -0.03 -0.01 -0.01 0.20 -0.23 23 1 0.11 -0.02 -0.12 0.02 -0.01 -0.02 0.09 -0.25 0.02 24 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 -0.16 0.04 0.05 0.01 0.00 -0.01 0.03 0.01 0.08 26 1 0.13 0.13 -0.28 -0.01 0.00 0.01 0.00 -0.06 0.03 27 1 0.29 0.14 0.08 -0.01 -0.01 0.00 -0.03 0.06 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.01 0.01 0.08 -0.02 0.01 0.01 0.00 30 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 31 1 -0.03 0.00 0.01 0.04 0.03 0.07 0.01 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.14 0.02 -0.20 0.00 0.00 0.00 0.27 0.05 -0.37 34 6 0.00 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 35 1 0.00 0.01 0.03 0.12 0.10 0.19 0.00 0.00 0.00 36 1 0.00 0.03 -0.01 0.00 0.24 -0.06 0.00 0.01 0.00 37 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 38 1 0.00 0.01 0.00 -0.01 0.35 -0.08 0.00 0.00 0.00 39 1 0.01 0.00 0.00 0.16 0.14 0.29 0.00 0.00 0.00 40 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 41 1 0.00 -0.03 0.01 -0.01 0.36 -0.09 0.00 0.00 0.00 42 1 -0.01 -0.01 -0.02 0.16 0.15 0.30 0.00 0.00 0.00 43 6 0.00 0.01 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 44 1 0.00 -0.05 0.01 0.02 0.32 -0.09 0.00 0.00 0.00 45 1 -0.02 -0.02 -0.04 0.17 0.13 0.26 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.02 0.01 0.02 -0.09 -0.06 0.00 0.00 0.00 48 1 0.00 -0.04 0.01 0.02 0.19 -0.05 0.00 0.00 0.00 49 1 -0.02 -0.02 -0.03 0.11 0.08 0.14 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1512.3662 1522.8376 2875.7188 Red. masses -- 1.0488 1.0511 1.0622 Frc consts -- 1.4133 1.4361 5.1755 IR Inten -- 33.6485 16.4584 19.0817 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.04 0.02 0.01 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.02 0.00 -0.01 -0.10 -0.03 -0.05 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 9 1 0.07 0.06 -0.16 0.15 0.12 -0.18 0.00 0.00 0.00 10 1 0.22 -0.09 0.12 0.30 -0.16 0.10 0.00 0.00 0.00 11 1 -0.07 -0.17 0.14 -0.09 -0.15 0.15 0.00 0.00 0.00 12 6 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.12 0.21 -0.06 -0.07 0.14 0.00 0.00 0.00 14 1 0.17 0.00 -0.32 0.09 0.02 -0.16 0.00 0.00 0.00 15 1 0.42 -0.05 0.11 0.23 -0.04 0.06 0.00 0.00 0.00 16 6 0.01 0.02 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.02 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.03 0.02 0.01 0.04 0.00 0.00 0.00 20 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 0.08 0.22 -0.05 -0.20 0.00 0.00 0.00 22 1 -0.06 -0.07 -0.07 0.20 0.34 0.10 0.00 0.00 0.00 23 1 0.08 -0.08 -0.05 -0.20 0.13 0.16 0.00 0.00 0.00 24 6 0.02 0.02 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 25 1 0.18 -0.06 -0.14 -0.15 0.06 0.16 0.00 0.00 0.00 26 1 -0.17 -0.09 0.33 0.14 0.04 -0.25 0.00 0.00 0.00 27 1 -0.35 -0.22 -0.10 0.27 0.20 0.08 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.43 0.09 0.86 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 31 1 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.02 0.22 -0.12 32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 1 -0.01 -0.02 0.02 -0.07 -0.01 0.09 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 -0.03 -0.06 -0.01 0.01 0.02 0.00 0.01 0.00 36 1 0.00 -0.05 0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 39 1 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 2920.1761 2991.0654 2994.4695 Red. masses -- 1.0890 1.0572 1.0583 Frc consts -- 5.4712 5.5726 5.5909 IR Inten -- 157.9192 0.7176 41.5258 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.10 -0.05 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.06 0.88 -0.38 0.00 -0.02 0.01 0.00 0.02 -0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 35 1 0.00 -0.05 0.02 0.00 0.00 0.00 0.01 -0.07 0.04 36 1 0.03 0.01 0.04 0.00 0.00 0.00 -0.06 -0.02 -0.12 37 6 0.00 0.00 0.00 0.01 0.03 0.02 -0.02 -0.04 -0.02 38 1 -0.01 0.00 -0.01 -0.19 -0.06 -0.37 0.26 0.08 0.49 39 1 0.01 -0.02 0.01 0.05 -0.35 0.18 -0.07 0.44 -0.23 40 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 -0.01 -0.03 -0.01 41 1 0.00 0.00 0.00 0.26 0.08 0.51 0.16 0.05 0.30 42 1 0.00 0.01 0.00 -0.07 0.49 -0.26 -0.05 0.32 -0.17 43 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 44 1 0.00 0.00 0.00 -0.03 -0.01 -0.06 -0.12 -0.04 -0.24 45 1 0.00 0.00 0.00 0.01 -0.06 0.03 0.04 -0.24 0.12 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.04 0.03 -0.01 0.04 0.02 -0.01 48 1 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 49 1 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 -0.01 0.01 115 116 117 A A A Frequencies -- 3003.9131 3008.4178 3013.5452 Red. masses -- 1.0595 1.0972 1.0400 Frc consts -- 5.6328 5.8508 5.5648 IR Inten -- 127.3093 7.5953 28.5651 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 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 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.02 35 1 0.01 -0.04 0.02 0.00 0.02 -0.01 0.02 -0.13 0.07 36 1 -0.04 -0.01 -0.08 0.12 0.04 0.22 -0.14 -0.04 -0.27 37 6 -0.01 -0.01 -0.01 0.02 -0.03 0.04 0.00 0.01 0.00 38 1 0.09 0.03 0.18 -0.16 -0.07 -0.30 -0.02 -0.01 -0.04 39 1 -0.02 0.14 -0.07 -0.05 0.41 -0.20 0.01 -0.05 0.03 40 6 0.00 -0.02 -0.01 -0.02 0.03 -0.05 0.00 0.00 -0.01 41 1 0.09 0.03 0.17 0.23 0.09 0.45 0.05 0.02 0.09 42 1 -0.03 0.19 -0.10 0.05 -0.41 0.20 0.01 -0.05 0.02 43 6 -0.02 -0.05 -0.02 0.01 -0.02 0.02 0.00 0.00 0.01 44 1 0.29 0.10 0.57 -0.10 -0.04 -0.19 -0.04 -0.02 -0.08 45 1 -0.08 0.56 -0.29 -0.03 0.23 -0.11 0.00 0.02 -0.01 46 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.03 47 1 -0.08 -0.04 0.01 0.00 0.00 0.00 -0.41 -0.21 0.06 48 1 -0.01 0.00 -0.02 0.01 0.01 0.03 0.25 0.09 0.51 49 1 0.00 -0.01 0.01 0.01 -0.04 0.02 -0.08 0.49 -0.25 118 119 120 A A A Frequencies -- 3014.4098 3023.4151 3031.2695 Red. masses -- 1.0632 1.0981 1.0629 Frc consts -- 5.6920 5.9142 5.7545 IR Inten -- 114.3706 14.6265 18.2867 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.13 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 -0.30 -0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.02 0.55 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 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.06 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.28 -0.07 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 0.02 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 27 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 -0.13 -0.35 34 6 -0.02 -0.04 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 35 1 -0.05 0.32 -0.18 0.04 -0.28 0.14 0.00 0.00 0.00 36 1 0.35 0.11 0.66 -0.07 -0.02 -0.13 0.00 0.00 0.00 37 6 0.00 -0.01 0.00 0.02 -0.03 0.05 0.00 0.00 0.00 38 1 0.01 0.00 0.03 -0.22 -0.08 -0.42 0.00 0.00 0.00 39 1 -0.02 0.11 -0.06 -0.05 0.41 -0.20 0.00 0.00 0.00 40 6 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 41 1 -0.04 -0.02 -0.07 -0.06 -0.02 -0.12 0.00 0.00 0.00 42 1 -0.03 0.24 -0.12 -0.01 0.09 -0.04 0.00 0.00 0.00 43 6 -0.01 0.01 -0.02 -0.02 0.03 -0.05 0.00 0.00 0.00 44 1 0.07 0.03 0.14 0.20 0.08 0.38 0.00 0.00 0.00 45 1 0.02 -0.13 0.06 0.05 -0.39 0.19 0.00 0.00 0.00 46 6 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 47 1 -0.17 -0.09 0.03 0.01 0.00 0.00 0.00 0.00 0.00 48 1 0.09 0.03 0.18 -0.05 -0.02 -0.10 0.00 0.00 0.00 49 1 -0.04 0.23 -0.12 -0.01 0.09 -0.04 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3036.8186 3039.8855 3041.0758 Red. masses -- 1.0638 1.1044 1.0636 Frc consts -- 5.7805 6.0130 5.7957 IR Inten -- 61.1672 99.9935 46.2893 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 4 1 -0.10 -0.01 0.32 0.00 0.00 0.00 -0.07 -0.01 0.21 5 1 0.50 -0.43 -0.10 0.00 0.00 0.00 0.23 -0.20 -0.05 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.03 7 1 0.08 0.01 -0.19 0.00 0.00 0.01 0.20 0.02 -0.49 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 0.06 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 10 1 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 11 1 0.04 0.01 0.02 0.00 0.00 0.00 0.04 0.01 0.02 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.05 0.01 0.00 0.00 0.00 -0.04 0.04 0.01 14 1 0.04 0.01 0.03 0.00 0.00 0.00 0.04 0.01 0.02 15 1 0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.04 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.02 18 1 0.07 0.01 -0.22 0.00 0.00 0.00 -0.11 -0.01 0.35 19 1 -0.17 -0.50 0.13 0.00 -0.01 0.00 0.19 0.55 -0.15 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.02 23 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 0.02 0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.01 0.05 -0.01 0.00 0.01 0.00 -0.02 -0.09 0.02 26 1 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.06 0.02 0.04 27 1 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.01 -0.04 28 8 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 0.01 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 -0.01 0.01 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.09 0.03 0.08 0.00 0.00 0.00 0.11 0.04 0.10 34 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.03 -0.22 0.11 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.02 0.01 0.05 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.11 -0.05 -0.22 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.22 -0.11 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.02 -0.03 0.05 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.20 -0.08 -0.38 0.00 0.00 -0.01 42 1 0.00 0.00 0.00 -0.05 0.39 -0.19 0.00 0.01 0.00 43 6 0.00 0.00 0.00 0.02 -0.03 0.05 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.19 -0.08 -0.36 0.00 0.00 -0.01 45 1 0.00 0.00 0.00 -0.05 0.38 -0.18 0.00 0.01 0.00 46 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.08 0.03 0.16 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.02 -0.16 0.08 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3049.5645 3050.4167 3056.6744 Red. masses -- 1.0393 1.0406 1.0390 Frc consts -- 5.6946 5.7048 5.7196 IR Inten -- 21.6391 10.5094 80.5295 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 5 1 0.03 -0.02 -0.01 0.03 -0.02 -0.01 -0.06 0.05 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 8 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.02 9 1 -0.18 0.27 0.00 -0.11 0.16 0.00 -0.22 0.33 0.00 10 1 -0.09 -0.13 0.06 -0.04 -0.06 0.03 -0.12 -0.18 0.09 11 1 0.19 0.03 0.13 0.11 0.02 0.07 0.26 0.05 0.18 12 6 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 0.35 -0.36 -0.05 0.29 -0.29 -0.04 -0.18 0.19 0.03 14 1 -0.30 -0.09 -0.18 -0.24 -0.08 -0.15 0.17 0.05 0.11 15 1 -0.06 0.03 0.25 -0.05 0.03 0.20 0.03 -0.02 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.01 0.00 -0.01 -0.01 0.00 0.04 -0.01 0.00 0.04 19 1 -0.01 -0.02 0.01 0.01 0.04 -0.01 0.03 0.08 -0.02 20 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 0.03 21 1 0.01 0.26 -0.03 -0.02 -0.29 0.03 0.02 0.41 -0.05 22 1 0.13 -0.06 -0.04 -0.12 0.06 0.04 0.22 -0.11 -0.07 23 1 -0.15 -0.07 -0.11 0.16 0.08 0.12 -0.26 -0.12 -0.19 24 6 -0.01 0.02 0.00 0.02 -0.03 0.01 0.01 -0.02 0.00 25 1 -0.09 -0.35 0.07 0.13 0.49 -0.10 0.08 0.29 -0.06 26 1 0.22 0.07 0.14 -0.31 -0.10 -0.20 -0.20 -0.06 -0.13 27 1 0.03 0.02 -0.16 -0.04 -0.03 0.23 -0.03 -0.02 0.15 28 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.05 -0.02 -0.04 0.01 0.00 0.01 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.04 0.02 36 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.01 0.01 0.02 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 39 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 42 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3060.0146 3061.3294 3061.8267 Red. masses -- 1.0516 1.0909 1.1002 Frc consts -- 5.8014 6.0235 6.0767 IR Inten -- 38.0485 50.5703 143.3764 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 4 1 -0.03 0.00 0.11 0.02 0.00 -0.09 0.00 0.00 -0.01 5 1 0.01 -0.01 0.00 0.18 -0.16 -0.03 0.02 -0.02 0.00 6 6 0.01 0.00 0.03 -0.03 -0.01 -0.07 0.00 0.00 -0.01 7 1 0.10 0.01 -0.24 -0.16 -0.02 0.37 -0.01 0.00 0.03 8 6 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.25 -0.38 0.00 0.09 -0.14 0.00 0.03 -0.04 0.00 10 1 0.10 0.15 -0.07 0.05 0.08 -0.04 0.01 0.02 -0.01 11 1 -0.28 -0.05 -0.19 -0.11 -0.02 -0.08 -0.03 -0.01 -0.02 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.14 -0.14 -0.02 0.07 -0.08 -0.01 0.01 -0.02 0.00 14 1 -0.13 -0.04 -0.08 -0.08 -0.02 -0.05 -0.02 -0.01 -0.01 15 1 -0.03 0.01 0.11 -0.01 0.01 0.06 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 18 1 -0.03 0.00 0.10 0.02 0.00 -0.07 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.08 0.23 -0.06 0.01 0.04 -0.01 20 6 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.02 0.41 -0.05 0.01 0.13 -0.02 0.00 0.07 -0.01 22 1 0.16 -0.08 -0.05 0.07 -0.04 -0.02 0.03 -0.02 -0.01 23 1 -0.24 -0.12 -0.18 -0.09 -0.04 -0.06 -0.04 -0.02 -0.03 24 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 25 1 0.05 0.17 -0.04 0.02 0.09 -0.02 0.02 0.09 -0.02 26 1 -0.13 -0.04 -0.08 -0.07 -0.02 -0.04 -0.05 -0.02 -0.03 27 1 -0.02 -0.01 0.09 -0.01 -0.01 0.05 0.00 0.00 0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 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 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.02 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.21 -0.07 -0.17 0.55 0.18 0.46 0.06 0.02 0.05 34 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.05 0.06 35 1 0.01 -0.06 0.03 0.01 -0.10 0.05 -0.09 0.72 -0.36 36 1 0.02 0.01 0.04 0.03 0.01 0.06 -0.20 -0.08 -0.38 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 38 1 0.01 0.00 0.02 0.01 0.00 0.02 -0.09 -0.03 -0.17 39 1 0.00 -0.02 0.01 0.00 -0.03 0.01 -0.02 0.19 -0.10 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 41 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.04 -0.02 -0.08 42 1 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.09 -0.04 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.04 49 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.02 130 131 132 A A A Frequencies -- 3072.6405 3077.3975 3089.1195 Red. masses -- 1.1027 1.1011 1.0986 Frc consts -- 6.1336 6.1441 6.1769 IR Inten -- 125.2470 73.6312 2.9714 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.06 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.03 0.63 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.19 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.01 -0.60 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.27 -0.06 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 -0.02 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 -0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 28 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.03 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 44 1 -0.09 -0.04 -0.18 -0.03 -0.01 -0.06 0.00 0.00 0.00 45 1 -0.03 0.18 -0.09 0.01 -0.06 0.03 0.00 0.00 0.00 46 6 0.03 -0.04 0.07 0.07 0.06 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.02 -0.76 -0.37 0.13 0.00 0.00 0.00 48 1 -0.28 -0.12 -0.60 -0.14 -0.04 -0.32 0.00 0.00 0.00 49 1 -0.10 0.60 -0.28 0.07 -0.31 0.16 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3094.8295 3110.5762 3111.7508 Red. masses -- 1.0980 1.0995 1.0990 Frc consts -- 6.1959 6.2681 6.2698 IR Inten -- 68.9335 5.6512 24.7855 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.16 -0.03 0.58 0.00 0.00 0.00 0.01 0.00 -0.02 5 1 -0.18 0.16 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 -0.01 0.26 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.02 0.02 9 1 0.00 0.00 0.00 0.10 -0.14 0.00 -0.16 0.24 0.00 10 1 0.01 0.01 0.00 -0.05 -0.07 0.03 0.07 0.08 -0.04 11 1 0.01 0.00 0.00 0.13 0.03 0.09 -0.28 -0.06 -0.20 12 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.07 0.02 -0.01 13 1 0.01 -0.02 0.00 -0.13 0.14 0.02 0.34 -0.36 -0.06 14 1 0.01 0.00 0.01 -0.18 -0.06 -0.12 0.47 0.17 0.30 15 1 0.01 0.00 -0.03 -0.01 0.01 0.07 0.03 -0.01 -0.18 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.18 0.01 0.60 0.00 0.00 -0.01 0.01 0.00 -0.02 19 1 -0.08 -0.24 0.06 0.00 0.01 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.01 0.04 0.02 0.01 0.01 0.00 21 1 0.00 -0.01 0.00 -0.01 -0.30 0.04 0.00 -0.05 0.01 22 1 0.01 -0.01 0.00 0.12 -0.05 -0.04 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.24 -0.11 -0.18 -0.08 -0.04 -0.06 24 6 0.00 0.00 0.00 -0.05 -0.05 -0.01 -0.03 -0.02 0.00 25 1 0.00 0.01 0.00 0.11 0.46 -0.10 0.06 0.23 -0.05 26 1 0.01 0.00 0.01 0.49 0.14 0.33 0.24 0.07 0.16 27 1 0.00 0.00 -0.02 0.01 0.00 -0.12 0.01 0.00 -0.06 28 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.12 0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 34 6 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 -0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3117.4839 3119.7866 3143.2900 Red. masses -- 1.0999 1.0992 1.1021 Frc consts -- 6.2983 6.3034 6.4156 IR Inten -- 37.3057 42.2341 19.5012 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.02 0.01 0.00 0.02 -0.01 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 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 8 6 0.03 -0.03 0.02 -0.05 0.03 -0.03 0.04 0.04 0.00 9 1 -0.20 0.30 0.00 0.24 -0.36 0.00 0.04 -0.04 0.00 10 1 0.10 0.12 -0.06 -0.08 -0.09 0.05 -0.29 -0.42 0.22 11 1 -0.26 -0.06 -0.18 0.40 0.09 0.28 -0.26 -0.04 -0.19 12 6 0.04 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 13 1 -0.18 0.19 0.03 0.16 -0.17 -0.03 0.00 0.00 0.00 14 1 -0.23 -0.08 -0.15 0.20 0.07 0.13 -0.01 0.00 0.00 15 1 -0.01 0.01 0.08 0.01 -0.01 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 -0.05 -0.02 -0.02 -0.05 -0.02 -0.07 0.02 0.00 21 1 0.02 0.45 -0.06 0.02 0.38 -0.05 -0.02 -0.06 0.01 22 1 -0.18 0.08 0.06 -0.11 0.04 0.03 0.56 -0.27 -0.20 23 1 0.31 0.14 0.23 0.33 0.15 0.24 0.28 0.14 0.22 24 6 -0.02 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 25 1 0.06 0.24 -0.05 0.04 0.17 -0.04 0.00 0.00 0.00 26 1 0.23 0.07 0.15 0.16 0.04 0.10 0.01 0.00 0.01 27 1 0.01 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 28 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3153.2091 3163.2758 3166.8758 Red. masses -- 1.1006 1.0961 1.0984 Frc consts -- 6.4475 6.4619 6.4904 IR Inten -- 20.8380 44.6185 14.9643 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 0.01 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 1 0.00 0.00 0.01 0.01 0.00 -0.04 0.00 0.00 0.01 8 6 0.00 0.00 0.00 -0.04 -0.05 0.01 0.00 0.00 0.00 9 1 -0.01 0.01 0.00 -0.06 0.07 0.00 0.01 -0.01 0.00 10 1 0.01 0.01 0.00 0.37 0.53 -0.27 -0.03 -0.04 0.02 11 1 0.00 0.00 0.00 0.22 0.03 0.16 -0.02 0.00 -0.01 12 6 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.34 0.11 0.19 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.21 0.09 0.87 0.00 0.00 -0.02 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 -0.05 0.02 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.08 0.01 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.51 -0.25 -0.18 -0.05 0.02 0.02 23 1 0.00 0.00 0.00 0.17 0.09 0.13 -0.02 -0.01 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.09 25 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.16 0.02 26 1 0.00 0.00 0.00 0.03 0.01 0.02 0.26 0.08 0.16 27 1 0.00 0.00 -0.01 -0.02 -0.01 0.08 -0.18 -0.09 0.90 28 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 6 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 0.03 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Molecular mass: 257.23548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2185.47395******************** X 0.84322 -0.04738 0.53547 Y -0.03864 0.98819 0.14829 Z -0.53617 -0.14573 0.83143 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03963 0.00796 0.00751 Rotational constants (GHZ): 0.82579 0.16587 0.15656 Zero-point vibrational energy 1166892.3 (Joules/Mol) 278.89395 (Kcal/Mol) Warning -- explicit consideration of 36 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.66 51.49 63.08 107.01 140.81 (Kelvin) 157.66 178.72 198.77 206.71 210.24 236.92 284.28 310.94 322.08 339.79 352.66 377.86 398.35 418.11 423.07 447.17 478.44 498.60 507.03 525.26 538.21 550.68 603.74 614.27 652.41 686.41 728.04 744.36 748.27 804.50 873.08 1051.43 1063.69 1078.62 1110.89 1133.31 1158.94 1231.91 1262.94 1286.29 1292.78 1299.74 1347.32 1353.08 1387.45 1391.95 1408.31 1434.33 1448.84 1456.07 1462.31 1489.09 1503.53 1517.86 1526.63 1541.50 1542.28 1588.89 1628.59 1636.22 1689.17 1694.66 1760.73 1767.15 1779.23 1802.67 1804.80 1823.69 1826.16 1851.54 1880.99 1899.61 1905.55 1907.65 1912.29 1961.27 1974.81 1977.73 1994.17 1997.01 2002.67 2003.06 2004.51 2018.39 2025.59 2026.91 2054.42 2108.79 2114.85 2116.56 2118.65 2120.13 2126.75 2132.32 2135.53 2139.57 2139.82 2140.96 2146.25 2155.54 2159.96 2167.30 2171.50 2175.95 2191.02 4137.51 4201.48 4303.47 4308.37 4321.96 4328.44 4335.81 4337.06 4350.01 4361.32 4369.30 4373.71 4375.42 4387.64 4388.86 4397.87 4402.67 4404.56 4405.28 4420.84 4427.68 4444.55 4452.76 4475.42 4477.11 4485.36 4488.67 4522.49 4536.76 4551.24 4556.42 Zero-point correction= 0.444446 (Hartree/Particle) Thermal correction to Energy= 0.466185 Thermal correction to Enthalpy= 0.467129 Thermal correction to Gibbs Free Energy= 0.394686 Sum of electronic and zero-point Energies= -795.158975 Sum of electronic and thermal Energies= -795.137236 Sum of electronic and thermal Enthalpies= -795.136292 Sum of electronic and thermal Free Energies= -795.208735 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 292.536 83.854 152.470 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.534 Rotational 0.889 2.981 33.971 Vibrational 290.758 77.893 75.964 Vibration 1 0.593 1.985 6.100 Vibration 2 0.594 1.982 5.480 Vibration 3 0.595 1.980 5.077 Vibration 4 0.599 1.966 4.034 Vibration 5 0.603 1.951 3.496 Vibration 6 0.606 1.942 3.276 Vibration 7 0.610 1.929 3.034 Vibration 8 0.614 1.915 2.829 Vibration 9 0.616 1.909 2.754 Vibration 10 0.617 1.907 2.722 Vibration 11 0.623 1.886 2.495 Vibration 12 0.637 1.843 2.155 Vibration 13 0.645 1.816 1.991 Vibration 14 0.649 1.805 1.928 Vibration 15 0.655 1.785 1.832 Vibration 16 0.660 1.771 1.765 Vibration 17 0.670 1.741 1.644 Vibration 18 0.678 1.716 1.553 Vibration 19 0.687 1.691 1.470 Vibration 20 0.689 1.685 1.451 Vibration 21 0.700 1.653 1.358 Vibration 22 0.714 1.611 1.248 Vibration 23 0.725 1.582 1.182 Vibration 24 0.729 1.570 1.155 Vibration 25 0.738 1.544 1.100 Vibration 26 0.745 1.525 1.063 Vibration 27 0.752 1.507 1.028 Vibration 28 0.782 1.428 0.893 Vibration 29 0.789 1.412 0.869 Vibration 30 0.812 1.353 0.785 Vibration 31 0.834 1.301 0.718 Vibration 32 0.861 1.237 0.643 Vibration 33 0.872 1.212 0.616 Vibration 34 0.875 1.206 0.610 Vibration 35 0.915 1.120 0.526 Vibration 36 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.286774-181 -181.542460 -418.016962 Total V=0 0.772645D+23 22.887980 52.701521 Vib (Bot) 0.298384-196 -196.525225 -452.516053 Vib (Bot) 1 0.791193D+01 0.898282 2.068372 Vib (Bot) 2 0.578365D+01 0.762202 1.755035 Vib (Bot) 3 0.471765D+01 0.673725 1.551310 Vib (Bot) 4 0.277127D+01 0.442679 1.019306 Vib (Bot) 5 0.209778D+01 0.321760 0.740881 Vib (Bot) 6 0.186926D+01 0.271669 0.625541 Vib (Bot) 7 0.164357D+01 0.215787 0.496868 Vib (Bot) 8 0.147252D+01 0.168060 0.386972 Vib (Bot) 9 0.141385D+01 0.150402 0.346314 Vib (Bot) 10 0.138920D+01 0.142764 0.328726 Vib (Bot) 11 0.122592D+01 0.088462 0.203691 Vib (Bot) 12 0.101008D+01 0.004355 0.010028 Vib (Bot) 13 0.916742D+00 -0.037753 -0.086930 Vib (Bot) 14 0.882184D+00 -0.054441 -0.125354 Vib (Bot) 15 0.831707D+00 -0.080029 -0.184275 Vib (Bot) 16 0.798076D+00 -0.097956 -0.225551 Vib (Bot) 17 0.738618D+00 -0.131580 -0.302975 Vib (Bot) 18 0.695556D+00 -0.157668 -0.363044 Vib (Bot) 19 0.657847D+00 -0.181875 -0.418783 Vib (Bot) 20 0.648903D+00 -0.187820 -0.432472 Vib (Bot) 21 0.608129D+00 -0.216005 -0.497369 Vib (Bot) 22 0.561013D+00 -0.251027 -0.578011 Vib (Bot) 23 0.533589D+00 -0.272793 -0.628130 Vib (Bot) 24 0.522725D+00 -0.281727 -0.648700 Vib (Bot) 25 0.500359D+00 -0.300718 -0.692429 Vib (Bot) 26 0.485333D+00 -0.313960 -0.722920 Vib (Bot) 27 0.471485D+00 -0.326532 -0.751867 Vib (Bot) 28 0.418572D+00 -0.378230 -0.870907 Vib (Bot) 29 0.409085D+00 -0.388187 -0.893833 Vib (Bot) 30 0.377122D+00 -0.423518 -0.975187 Vib (Bot) 31 0.351440D+00 -0.454149 -1.045716 Vib (Bot) 32 0.323063D+00 -0.490713 -1.129909 Vib (Bot) 33 0.312752D+00 -0.504799 -1.162343 Vib (Bot) 34 0.310345D+00 -0.508156 -1.170072 Vib (Bot) 35 0.278190D+00 -0.555659 -1.279452 Vib (Bot) 36 0.244341D+00 -0.612003 -1.409190 Vib (V=0) 0.803923D+08 7.905215 18.202430 Vib (V=0) 1 0.842771D+01 0.925710 2.131526 Vib (V=0) 2 0.630522D+01 0.799700 1.841378 Vib (V=0) 3 0.524407D+01 0.719668 1.657098 Vib (V=0) 4 0.331601D+01 0.520616 1.198764 Vib (V=0) 5 0.265655D+01 0.424317 0.977027 Vib (V=0) 6 0.243497D+01 0.386494 0.889936 Vib (V=0) 7 0.221794D+01 0.345949 0.796577 Vib (V=0) 8 0.205509D+01 0.312831 0.720319 Vib (V=0) 9 0.199965D+01 0.300955 0.692974 Vib (V=0) 10 0.197644D+01 0.295883 0.681296 Vib (V=0) 11 0.182396D+01 0.261016 0.601012 Vib (V=0) 12 0.162706D+01 0.211403 0.486773 Vib (V=0) 13 0.154423D+01 0.188712 0.434525 Vib (V=0) 14 0.151403D+01 0.180133 0.414772 Vib (V=0) 15 0.147043D+01 0.167445 0.385556 Vib (V=0) 16 0.144177D+01 0.158895 0.365870 Vib (V=0) 17 0.139194D+01 0.143620 0.330698 Vib (V=0) 18 0.135662D+01 0.132458 0.304996 Vib (V=0) 19 0.132629D+01 0.122640 0.282389 Vib (V=0) 20 0.131919D+01 0.120308 0.277019 Vib (V=0) 21 0.128729D+01 0.109675 0.252537 Vib (V=0) 22 0.125149D+01 0.097427 0.224334 Vib (V=0) 23 0.123124D+01 0.090344 0.208025 Vib (V=0) 24 0.122335D+01 0.087552 0.201596 Vib (V=0) 25 0.120736D+01 0.081837 0.188437 Vib (V=0) 26 0.119681D+01 0.078026 0.179662 Vib (V=0) 27 0.118724D+01 0.074538 0.171631 Vib (V=0) 28 0.115208D+01 0.061481 0.141565 Vib (V=0) 29 0.114603D+01 0.059195 0.136301 Vib (V=0) 30 0.112628D+01 0.051645 0.118916 Vib (V=0) 31 0.111115D+01 0.045775 0.105400 Vib (V=0) 32 0.109529D+01 0.039529 0.091019 Vib (V=0) 33 0.108976D+01 0.037330 0.085955 Vib (V=0) 34 0.108848D+01 0.036822 0.084786 Vib (V=0) 35 0.107218D+01 0.030268 0.069694 Vib (V=0) 36 0.105651D+01 0.023873 0.054970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.162163D+09 8.209952 18.904112 Rotational 0.592671D+07 6.772814 15.594980 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001739 -0.000005280 -0.000030017 2 6 -0.000008495 0.000000333 0.000013478 3 6 -0.000001806 -0.000006939 -0.000001195 4 1 -0.000005639 -0.000001010 -0.000000636 5 1 -0.000000553 -0.000001954 -0.000001044 6 6 0.000003870 -0.000001161 -0.000001205 7 1 0.000000253 -0.000001329 0.000000488 8 6 0.000001565 -0.000000952 -0.000005532 9 1 -0.000001701 0.000000035 -0.000001033 10 1 0.000000114 0.000001153 0.000000274 11 1 -0.000001255 0.000001185 -0.000000312 12 6 0.000001584 -0.000007942 -0.000001501 13 1 -0.000002504 -0.000001146 -0.000002496 14 1 -0.000001420 0.000000453 -0.000001235 15 1 -0.000007818 0.000010583 0.000002555 16 6 -0.000011616 -0.000000835 0.000013766 17 6 0.000004183 0.000007547 0.000002735 18 1 -0.000006513 -0.000015454 -0.000003628 19 1 0.000001914 -0.000001804 0.000001677 20 6 0.000004366 0.000000879 -0.000002168 21 1 0.000001854 0.000000715 0.000002550 22 1 0.000000376 -0.000000412 0.000001486 23 1 0.000000302 0.000001238 0.000001236 24 6 0.000003686 0.000001447 -0.000000823 25 1 0.000001656 0.000000401 0.000001112 26 1 0.000001301 0.000002122 0.000002275 27 1 0.000004387 -0.000004079 -0.000000660 28 8 0.000013639 0.000003012 0.000005343 29 1 -0.000010297 0.000012276 -0.000004178 30 6 0.000024650 -0.000007335 -0.000006447 31 1 0.000000702 -0.000002287 -0.000006638 32 8 -0.000008676 0.000013544 0.000012639 33 1 0.000000067 -0.000003621 0.000001300 34 6 -0.000000893 -0.000005455 0.000011532 35 1 0.000000915 -0.000000320 0.000000128 36 1 0.000000029 -0.000001896 -0.000000217 37 6 -0.000002103 0.000001020 0.000000428 38 1 -0.000000368 0.000001635 -0.000000882 39 1 -0.000001351 0.000000204 -0.000001414 40 6 0.000000098 0.000000183 0.000000042 41 1 0.000000193 -0.000000097 0.000000110 42 1 0.000000618 0.000000842 0.000000337 43 6 -0.000000281 0.000001961 -0.000000236 44 1 -0.000000395 0.000002160 -0.000000861 45 1 -0.000001102 0.000000919 -0.000001244 46 6 0.000000276 0.000001261 -0.000000074 47 1 -0.000000327 0.000001950 -0.000000512 48 1 0.000000108 0.000000403 0.000000067 49 1 0.000000670 0.000001847 0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030017 RMS 0.000005418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010783 RMS 0.000001706 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. Eigenvalues --- 0.00039 0.00055 0.00080 0.00099 0.00163 Eigenvalues --- 0.00192 0.00218 0.00222 0.00247 0.00266 Eigenvalues --- 0.00284 0.00291 0.00308 0.00408 0.00561 Eigenvalues --- 0.00596 0.00767 0.01082 0.01148 0.01309 Eigenvalues --- 0.01369 0.01463 0.01878 0.02081 0.02283 Eigenvalues --- 0.02363 0.02394 0.02581 0.02652 0.02703 Eigenvalues --- 0.02950 0.03114 0.03177 0.03207 0.03344 Eigenvalues --- 0.03472 0.03528 0.03607 0.03788 0.03843 Eigenvalues --- 0.03863 0.03884 0.03941 0.04056 0.04116 Eigenvalues --- 0.04170 0.04254 0.04351 0.04484 0.04495 Eigenvalues --- 0.04497 0.04500 0.04564 0.04649 0.04673 Eigenvalues --- 0.04871 0.05090 0.05424 0.05593 0.06056 Eigenvalues --- 0.06429 0.06680 0.06851 0.06914 0.07105 Eigenvalues --- 0.07141 0.07197 0.07434 0.08111 0.08331 Eigenvalues --- 0.08798 0.09334 0.09404 0.09645 0.10326 Eigenvalues --- 0.10376 0.11299 0.11814 0.11886 0.11932 Eigenvalues --- 0.11986 0.12134 0.13173 0.13343 0.13673 Eigenvalues --- 0.14421 0.14816 0.14920 0.15319 0.15405 Eigenvalues --- 0.15649 0.16464 0.16859 0.17380 0.17845 Eigenvalues --- 0.19248 0.20069 0.20820 0.21688 0.21973 Eigenvalues --- 0.22521 0.23327 0.24803 0.25762 0.26351 Eigenvalues --- 0.27232 0.27519 0.27751 0.27802 0.28596 Eigenvalues --- 0.28726 0.29963 0.30501 0.30818 0.30994 Eigenvalues --- 0.31708 0.31795 0.31986 0.32322 0.32610 Eigenvalues --- 0.32633 0.32762 0.32860 0.32922 0.32967 Eigenvalues --- 0.33012 0.33227 0.33467 0.33497 0.33516 Eigenvalues --- 0.33523 0.33749 0.33782 0.33994 0.34132 Eigenvalues --- 0.34248 0.34310 0.34336 0.34973 0.35277 Eigenvalues --- 0.358901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 63.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00178222 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97727 0.00000 0.00000 -0.00009 -0.00009 2.97718 R2 2.97481 0.00000 0.00000 -0.00009 -0.00009 2.97472 R3 2.35735 -0.00001 0.00000 -0.00009 -0.00009 2.35726 R4 4.59199 0.00000 0.00000 0.00079 0.00079 4.59278 R5 4.95741 0.00000 0.00000 0.00024 0.00023 4.95764 R6 3.44977 0.00001 0.00000 0.00067 0.00067 3.45043 R7 2.90303 0.00000 0.00000 0.00000 0.00000 2.90303 R8 2.91135 0.00000 0.00000 0.00002 0.00002 2.91137 R9 2.89291 0.00000 0.00000 -0.00001 -0.00001 2.89290 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06890 0.00000 0.00000 0.00000 0.00000 2.06889 R12 2.89053 0.00000 0.00000 0.00001 0.00001 2.89055 R13 4.72876 0.00000 0.00000 -0.00036 -0.00036 4.72840 R14 2.06801 0.00000 0.00000 0.00000 0.00000 2.06801 R15 2.89093 0.00000 0.00000 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