Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.3\da-e xo_jmol.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity pop=full gfprint ------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.01049 0.27171 -0.59298 C -2.13032 1.19744 -0.14339 C -0.88536 0.81544 0.51386 C -0.58466 -0.60648 0.64637 C -1.56569 -1.55528 0.12464 C -2.71876 -1.13949 -0.45117 H -3.94742 0.55315 -1.06835 H -2.32767 2.26496 -0.24802 H -1.33717 -2.61445 0.23614 H -3.45789 -1.84879 -0.82404 C 0.63156 -1.04448 1.10562 C 0.04296 1.76561 0.85118 H 1.24721 -0.46897 1.7891 H 0.88959 -2.09569 1.12538 H 0.86724 1.59256 1.53344 H -0.06644 2.80511 0.56474 S 1.98392 -0.16852 -0.60382 O 1.45945 1.1866 -0.55394 O 3.25487 -0.6514 -0.16756 Add virtual bond connecting atoms O18 and C12 Dist= 3.93D+00. Add virtual bond connecting atoms O18 and H15 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(12,18) 2.0775 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.2074 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1831 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9392 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6883 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3093 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1584 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4925 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.9022 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5121 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6107 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4951 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0023 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6459 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 122.9936 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 121.8326 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 111.6097 calculate D2E/DX2 analytically ! ! A22 A(3,12,15) 124.0095 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 122.1097 calculate D2E/DX2 analytically ! ! A24 A(3,12,18) 95.8624 calculate D2E/DX2 analytically ! ! A25 A(15,12,16) 113.3436 calculate D2E/DX2 analytically ! ! A26 A(16,12,18) 99.0548 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 128.7406 calculate D2E/DX2 analytically ! ! A28 A(12,18,17) 121.9322 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 107.4955 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1701 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4969 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9454 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.3876 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2797 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7678 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6092 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3433 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6963 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 174.0944 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.9432 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -6.5452 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.813 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1224 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -173.1785 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.2431 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) 165.2111 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -5.8176 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,18) -110.3669 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,15) -22.6012 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) 166.37 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,18) 61.8208 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.4511 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5886 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 7.5308 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 28.4388 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) -174.6509 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) -158.8339 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -1.9235 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1526 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8968 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9844 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.065 calculate D2E/DX2 analytically ! ! D35 D(3,12,18,17) -56.6349 calculate D2E/DX2 analytically ! ! D36 D(16,12,18,17) 179.4859 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,12) -104.2998 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) -76.3096 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010490 0.271714 -0.592982 2 6 0 -2.130322 1.197435 -0.143391 3 6 0 -0.885360 0.815436 0.513861 4 6 0 -0.584664 -0.606477 0.646366 5 6 0 -1.565685 -1.555282 0.124637 6 6 0 -2.718758 -1.139488 -0.451165 7 1 0 -3.947424 0.553154 -1.068348 8 1 0 -2.327665 2.264956 -0.248022 9 1 0 -1.337174 -2.614445 0.236141 10 1 0 -3.457885 -1.848789 -0.824040 11 6 0 0.631559 -1.044478 1.105616 12 6 0 0.042955 1.765608 0.851180 13 1 0 1.247207 -0.468971 1.789099 14 1 0 0.889588 -2.095688 1.125375 15 1 0 0.867240 1.592562 1.533436 16 1 0 -0.066438 2.805111 0.564741 17 16 0 1.983915 -0.168520 -0.603823 18 8 0 1.459448 1.186603 -0.553938 19 8 0 3.254866 -0.651399 -0.167555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458710 0.000000 4 C 2.862138 2.503372 1.459388 0.000000 5 C 2.437284 2.822783 2.496926 1.461107 0.000000 6 C 1.448002 2.429443 2.848570 2.458258 1.354256 7 H 1.087670 2.138341 3.456648 3.948815 3.397263 8 H 2.135008 1.090639 2.182159 3.476077 3.913273 9 H 3.437637 3.911976 3.470641 2.183230 1.089255 10 H 2.179469 3.391930 3.937761 3.458444 2.136950 11 C 4.228725 3.770170 2.471942 1.371843 2.459903 12 C 3.693352 2.456649 1.370540 2.462243 3.760837 13 H 4.934664 4.233099 2.797101 2.163446 3.444251 14 H 4.875239 4.644812 3.463962 2.149562 2.705897 15 H 4.615526 3.457348 2.171420 2.780412 4.220517 16 H 4.052884 2.710293 2.152215 3.451689 4.631896 17 S 5.013781 4.359447 3.232665 2.890048 3.879874 18 O 4.562772 3.613186 2.603091 2.972248 4.138820 19 O 6.347268 5.693770 4.444930 3.925108 4.913257 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432850 2.495360 0.000000 9 H 2.134634 4.306829 5.002403 0.000000 10 H 1.090162 2.463466 4.304892 2.491511 0.000000 11 C 3.695567 5.314662 4.641303 2.663962 4.592825 12 C 4.214587 4.591052 2.660344 4.633346 5.303405 13 H 4.604048 6.016139 4.940033 3.700508 5.556103 14 H 4.052155 5.935105 5.590362 2.453225 4.770922 15 H 4.925659 5.570515 3.719291 4.923548 6.008935 16 H 4.860733 4.774970 2.462823 5.576229 5.923632 17 S 4.804291 5.993111 4.963680 4.209242 5.699560 18 O 4.783165 5.468102 3.949513 4.784693 5.785043 19 O 6.000237 7.357673 6.298909 5.010324 6.850237 11 12 13 14 15 11 C 0.000000 12 C 2.882321 0.000000 13 H 1.085071 2.706152 0.000000 14 H 1.082595 3.962522 1.792939 0.000000 15 H 2.681894 1.083911 2.111790 3.710822 0.000000 16 H 3.949567 1.083781 3.734211 5.024552 1.811187 17 S 2.349117 3.102452 2.521723 2.810988 2.986009 18 O 2.901248 2.077512 2.876768 3.730719 2.207406 19 O 2.942315 4.146820 2.809354 3.058133 3.691814 16 17 18 19 16 H 0.000000 17 S 3.796310 0.000000 18 O 2.489847 1.453930 0.000000 19 O 4.849204 1.427872 2.598282 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010490 0.271714 -0.592982 2 6 0 -2.130322 1.197435 -0.143391 3 6 0 -0.885360 0.815436 0.513861 4 6 0 -0.584664 -0.606477 0.646366 5 6 0 -1.565685 -1.555282 0.124637 6 6 0 -2.718758 -1.139488 -0.451165 7 1 0 -3.947424 0.553154 -1.068348 8 1 0 -2.327665 2.264956 -0.248022 9 1 0 -1.337174 -2.614445 0.236141 10 1 0 -3.457885 -1.848789 -0.824040 11 6 0 0.631559 -1.044478 1.105616 12 6 0 0.042955 1.765608 0.851180 13 1 0 1.247207 -0.468971 1.789099 14 1 0 0.889588 -2.095688 1.125375 15 1 0 0.867240 1.592562 1.533436 16 1 0 -0.066438 2.805111 0.564741 17 16 0 1.983915 -0.168520 -0.603823 18 8 0 1.459448 1.186603 -0.553938 19 8 0 3.254866 -0.651399 -0.167555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112595 0.6908621 0.5919482 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689001827002 0.513465219572 -1.120573624679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -4.025725236811 2.262824271640 -0.270969762869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673088060175 1.540950618215 0.971056517422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104855154106 -1.146075575313 1.221454678660 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958716296950 -2.939057052441 0.235529753076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137708424608 -2.153320116193 -0.852578333692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.459550455333 1.045309863117 -2.018885177564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.398649323524 4.280146628168 -0.468693697879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526893225051 -4.940585081965 0.446241775797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.534456123409 -3.493704656753 -1.557209965491 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.193473175983 -1.973777667930 2.089311405188 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 0.081173177286 3.336515357756 1.608497046841 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.356879364384 -0.886227129685 3.380907091671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.681077184897 -3.960276709322 2.126650503848 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.638846060438 3.009505703172 2.897774039359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -0.125549499649 5.300891356163 1.067205783064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.749055762998 -0.318457118244 -1.141060145686 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 2.757956941842 2.242354295698 -1.046791157547 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 6.150805019105 -1.230966347303 -0.316633105144 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3152314606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372777868489E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28449 -0.16337 0.35599 0.19454 2 1PX 0.00475 0.10052 -0.04687 0.03777 0.05234 3 1PY -0.00079 -0.01983 0.01453 -0.06050 0.13276 4 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02719 5 2 C 1S 0.01235 0.31333 -0.14635 0.12576 0.39194 6 1PX 0.00714 0.03504 0.00819 -0.14048 0.02507 7 1PY -0.00487 -0.10197 0.05334 -0.09070 0.00508 8 1PZ 0.00258 0.01688 0.00183 -0.06992 0.01299 9 3 C 1S 0.04703 0.38665 -0.09380 -0.29620 0.27744 10 1PX 0.02075 -0.01402 0.05369 -0.17129 -0.05058 11 1PY -0.01161 -0.05883 0.02785 -0.02850 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07352 -0.03552 13 4 C 1S 0.06748 0.38693 -0.10603 -0.27092 -0.31982 14 1PX 0.02935 -0.04239 0.05033 -0.15112 -0.04394 15 1PY 0.00787 0.04435 0.00588 -0.07189 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00615 17 5 C 1S 0.02044 0.31353 -0.15230 0.15302 -0.36896 18 1PX 0.01010 -0.00934 0.02579 -0.16206 -0.04617 19 1PY 0.00878 0.11234 -0.04611 0.01501 -0.01341 20 1PZ 0.00328 -0.00477 0.01081 -0.07969 -0.02224 21 6 C 1S 0.00815 0.29041 -0.16788 0.37551 -0.14891 22 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 23 1PY 0.00230 0.06403 -0.03370 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 25 7 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 26 8 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 H 1S 0.00148 0.08376 -0.05253 0.14490 -0.06085 29 11 C 1S 0.09247 0.17710 -0.02940 -0.29953 -0.30794 30 1PX 0.01508 -0.09345 0.01914 0.07319 0.10422 31 1PY 0.02790 0.04498 0.00929 -0.06395 0.01429 32 1PZ -0.02721 -0.03524 0.00459 0.01835 0.03988 33 12 C 1S 0.03903 0.20251 0.00421 -0.35197 0.29782 34 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 35 1PY -0.02376 -0.08027 0.00043 0.08843 -0.01651 36 1PZ -0.00397 -0.02788 -0.00591 0.00473 -0.03659 37 13 H 1S 0.05520 0.06382 -0.00562 -0.13607 -0.09488 38 14 H 1S 0.03372 0.05443 -0.01883 -0.10068 -0.13833 39 15 H 1S 0.03051 0.07831 0.01717 -0.15476 0.09022 40 16 H 1S 0.00919 0.06775 0.00092 -0.12345 0.14049 41 17 S 1S 0.62413 -0.03483 0.04119 0.03669 -0.00784 42 1PX 0.15323 -0.15556 -0.28711 0.00749 0.03910 43 1PY 0.12467 0.09540 0.32017 0.08973 0.01913 44 1PZ 0.11732 -0.01004 -0.05769 -0.04702 -0.01498 45 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 46 1D+1 0.02965 -0.01633 -0.02716 0.00320 0.00484 47 1D-1 -0.01114 0.00665 0.01363 0.00006 0.00207 48 1D+2 0.00543 -0.02479 -0.07262 -0.01774 0.00298 49 1D-2 -0.07480 0.00617 -0.00816 -0.01073 -0.00621 50 18 O 1S 0.40303 0.17227 0.59207 0.15131 0.03335 51 1PX 0.10519 -0.01916 0.04832 0.06493 -0.01665 52 1PY -0.21448 -0.04577 -0.17578 -0.05215 0.01446 53 1PZ 0.01633 0.01603 -0.00724 -0.04665 0.01550 54 19 O 1S 0.47651 -0.24404 -0.49701 -0.03436 0.04955 55 1PX -0.23620 0.07413 0.13657 0.01028 -0.00386 56 1PY 0.11712 -0.02571 -0.02517 0.01212 0.00986 57 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 1 1 C 1S -0.25338 0.30968 0.09791 -0.16777 0.18873 2 1PX -0.03510 -0.12680 -0.06213 0.05787 -0.07494 3 1PY -0.20857 -0.13696 -0.22855 -0.06902 0.10496 4 1PZ -0.01927 -0.06665 -0.03097 0.02954 -0.03904 5 2 C 1S -0.29639 -0.17198 -0.28255 0.08112 -0.10915 6 1PX 0.14321 -0.15735 0.06828 0.15533 -0.19429 7 1PY 0.05003 -0.02311 -0.18796 0.05887 -0.06536 8 1PZ 0.07049 -0.08487 0.03767 0.08280 -0.10095 9 3 C 1S 0.10518 -0.20155 0.22713 0.13985 -0.15583 10 1PX 0.14443 0.18321 0.10337 -0.08940 0.12488 11 1PY 0.13546 0.11249 -0.28261 0.08297 -0.06004 12 1PZ 0.06295 0.08344 0.06118 -0.03757 0.06836 13 4 C 1S -0.15307 -0.16656 0.20026 -0.16261 0.13015 14 1PX -0.14890 0.23833 -0.02314 0.05170 -0.10687 15 1PY 0.04240 -0.03094 0.31807 0.09734 -0.10792 16 1PZ -0.06094 0.10571 0.00152 0.00068 -0.07645 17 5 C 1S 0.26833 -0.20911 -0.29715 -0.04863 0.12729 18 1PX -0.17806 -0.11896 -0.02562 -0.16422 0.19339 19 1PY -0.03350 -0.05227 0.20079 -0.04618 0.03840 20 1PZ -0.08747 -0.06515 -0.00814 -0.09061 0.09390 21 6 C 1S 0.30817 0.26574 0.10561 0.14539 -0.19177 22 1PX 0.08556 -0.18383 -0.14759 -0.00134 0.05211 23 1PY -0.16065 0.08744 0.17029 -0.11662 0.12763 24 1PZ 0.04254 -0.09419 -0.07208 -0.00367 0.02523 25 7 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 26 8 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06553 28 10 H 1S 0.15553 0.17755 0.05646 0.11267 -0.16631 29 11 C 1S -0.32728 0.32718 -0.16772 0.10095 -0.24095 30 1PX 0.03949 0.09165 -0.07832 0.16432 -0.11444 31 1PY 0.00041 0.01057 0.15468 0.00905 0.03073 32 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11699 33 12 C 1S 0.37825 0.26299 -0.15398 -0.11640 0.20960 34 1PX -0.01655 0.09878 -0.03095 -0.14311 0.11433 35 1PY 0.00057 0.04044 -0.18318 -0.06415 0.09304 36 1PZ -0.00078 0.05378 0.00328 -0.01971 0.09787 37 13 H 1S -0.12880 0.21035 -0.07593 0.10791 -0.17717 38 14 H 1S -0.14469 0.15787 -0.17706 0.06746 -0.15042 39 15 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17108 40 16 H 1S 0.17367 0.12866 -0.17568 -0.08341 0.13064 41 17 S 1S -0.03710 0.01419 0.00796 0.41393 0.31696 42 1PX 0.04397 -0.04526 0.00498 -0.07479 -0.00701 43 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00531 44 1PZ -0.01788 0.06677 -0.02189 0.00016 -0.04347 45 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 46 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 47 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 48 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 49 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 50 18 O 1S 0.05047 -0.04617 -0.03670 -0.41145 -0.30345 51 1PX -0.03124 -0.04679 0.00924 0.08622 0.05597 52 1PY 0.03599 0.02005 -0.03590 -0.24659 -0.16210 53 1PZ 0.03223 0.06666 -0.02041 -0.03961 0.01663 54 19 O 1S 0.06762 -0.04545 0.00980 -0.41214 -0.29640 55 1PX 0.00663 -0.01564 0.00520 -0.19168 -0.15645 56 1PY 0.00847 -0.01254 0.00732 0.05163 0.06854 57 1PZ -0.00957 0.02528 -0.01154 -0.04637 -0.07750 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S -0.04183 -0.02305 0.19246 0.01157 -0.01725 2 1PX 0.32491 0.00229 -0.13980 0.00304 -0.14043 3 1PY -0.04236 0.31659 0.03664 0.02904 0.02782 4 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0.85873 29 11 C 1S 1.12853 30 1PX 1.08292 31 1PY 1.17446 32 1PZ 1.15754 33 12 C 1S 1.13749 34 1PX 0.96649 35 1PY 1.06763 36 1PZ 0.91757 37 13 H 1S 0.82142 38 14 H 1S 0.82331 39 15 H 1S 0.85241 40 16 H 1S 0.85223 41 17 S 1S 1.88047 42 1PX 0.80205 43 1PY 0.82764 44 1PZ 0.81834 45 1D 0 0.07276 46 1D+1 0.05372 47 1D-1 0.04772 48 1D+2 0.09634 49 1D-2 0.20283 50 18 O 1S 1.88482 51 1PX 1.62249 52 1PY 1.50550 53 1PZ 1.62598 54 19 O 1S 1.87490 55 1PX 1.49501 56 1PY 1.62544 57 1PZ 1.63782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221140 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259791 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055104 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856677 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858727 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543443 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.089173 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823306 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852410 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852230 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801858 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638793 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633174 Mulliken charges: 1 1 C -0.221140 2 C -0.069777 3 C -0.142554 4 C 0.204502 5 C -0.259791 6 C -0.055104 7 H 0.154486 8 H 0.143323 9 H 0.160587 10 H 0.141273 11 C -0.543443 12 C -0.089173 13 H 0.178582 14 H 0.176694 15 H 0.147590 16 H 0.147770 17 S 1.198142 18 O -0.638793 19 O -0.633174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066654 2 C 0.073546 3 C -0.142554 4 C 0.204502 5 C -0.099204 6 C 0.086169 11 C -0.188167 12 C 0.206187 17 S 1.198142 18 O -0.638793 19 O -0.633174 APT charges: 1 1 C -0.221140 2 C -0.069777 3 C -0.142554 4 C 0.204502 5 C -0.259791 6 C -0.055104 7 H 0.154486 8 H 0.143323 9 H 0.160587 10 H 0.141273 11 C -0.543443 12 C -0.089173 13 H 0.178582 14 H 0.176694 15 H 0.147590 16 H 0.147770 17 S 1.198142 18 O -0.638793 19 O -0.633174 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066654 2 C 0.073546 3 C -0.142554 4 C 0.204502 5 C -0.099204 6 C 0.086169 11 C -0.188167 12 C 0.206187 17 S 1.198142 18 O -0.638793 19 O -0.633174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5586 Z= -0.3805 Tot= 2.9002 N-N= 3.373152314606D+02 E-N=-6.031472327367D+02 KE=-3.430470038699D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903631 2 O -1.101675 -1.079840 3 O -1.080568 -0.893066 4 O -1.018451 -1.014056 5 O -0.992432 -1.003331 6 O -0.905682 -0.908851 7 O -0.848906 -0.859793 8 O -0.775895 -0.777237 9 O -0.747675 -0.660443 10 O -0.716779 -0.679379 11 O -0.636858 -0.621374 12 O -0.613531 -0.578994 13 O -0.593757 -0.609628 14 O -0.561410 -0.453680 15 O -0.544896 -0.420805 16 O -0.540173 -0.425702 17 O -0.531518 -0.525533 18 O -0.518627 -0.427099 19 O -0.513117 -0.530808 20 O -0.496815 -0.469519 21 O -0.481655 -0.445778 22 O -0.457807 -0.442640 23 O -0.443673 -0.332505 24 O -0.436214 -0.436625 25 O -0.427618 -0.277543 26 O -0.401412 -0.384035 27 O -0.380391 -0.366203 28 O -0.343879 -0.288703 29 O -0.312836 -0.335548 30 V -0.038822 -0.289057 31 V -0.013123 -0.177986 32 V 0.022818 -0.163602 33 V 0.030636 -0.238935 34 V 0.040731 -0.195671 35 V 0.088661 -0.205869 36 V 0.100917 -0.068885 37 V 0.138642 -0.214489 38 V 0.140113 -0.210252 39 V 0.156064 -0.225793 40 V 0.165489 -0.197082 41 V 0.179585 -0.216213 42 V 0.185503 -0.207822 43 V 0.189862 -0.214367 44 V 0.203148 -0.217393 45 V 0.205690 -0.239003 46 V 0.209842 -0.244564 47 V 0.210878 -0.255902 48 V 0.212360 -0.238424 49 V 0.219695 -0.221976 50 V 0.221228 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279217 -0.063809 54 V 0.288620 -0.119638 55 V 0.294514 -0.095717 56 V 0.299859 -0.102750 57 V 0.331065 -0.035811 Total kinetic energy from orbitals=-3.430470038699D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.253 -14.940 106.602 18.814 -1.835 37.927 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000277 -0.000000432 -0.000000201 2 6 0.000000112 -0.000000770 0.000001117 3 6 0.000004671 -0.000001403 -0.000003328 4 6 -0.000002140 0.000003691 -0.000003144 5 6 0.000000780 -0.000000019 0.000000697 6 6 -0.000000745 0.000001101 0.000000492 7 1 0.000000211 -0.000000105 0.000000250 8 1 -0.000000064 -0.000000009 0.000000132 9 1 0.000000412 0.000000206 -0.000000562 10 1 0.000000153 -0.000000023 -0.000000291 11 6 0.000002325 0.000000090 0.000001149 12 6 -0.000000162 0.000003346 -0.000004958 13 1 0.000000221 0.000000600 0.000000080 14 1 -0.000000401 0.000001019 -0.000000779 15 1 0.000003756 -0.000002593 -0.000002535 16 1 -0.000002265 0.000000855 0.000001533 17 16 0.000005395 -0.000010790 0.000000599 18 8 -0.000011453 0.000004223 0.000011244 19 8 -0.000000530 0.000001012 -0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011453 RMS 0.000003174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014080 RMS 0.000003008 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04660 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09861 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27737 0.28039 Eigenvalues --- 0.30878 0.40265 0.41082 0.43440 0.45176 Eigenvalues --- 0.49209 0.62198 0.64062 0.67296 0.70976 Eigenvalues --- 0.92273 Eigenvectors required to have negative eigenvalues: R17 D27 D20 D29 D17 1 -0.69495 0.31196 -0.28432 0.25508 -0.24056 R18 R19 A27 R9 R7 1 -0.16533 0.16035 -0.14723 0.12462 0.11189 RFO step: Lambda0=1.935469549D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 -0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.58995 -0.00001 0.00000 -0.00002 -0.00002 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92593 -0.00001 0.00000 0.00009 0.00009 3.92602 R18 4.17139 0.00000 0.00000 -0.00028 -0.00028 4.17112 R19 2.74753 0.00001 0.00000 0.00000 0.00000 2.74753 R20 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A9 2.11014 -0.00001 0.00000 0.00002 0.00002 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A12 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A20 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.16437 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A24 1.67311 -0.00001 0.00000 -0.00007 -0.00007 1.67305 A25 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A26 1.72883 0.00001 0.00000 0.00019 0.00019 1.72903 A27 2.24695 0.00000 0.00000 0.00002 0.00002 2.24697 A28 2.12812 0.00000 0.00000 0.00011 0.00011 2.12823 A29 1.87615 0.00000 0.00000 0.00009 0.00009 1.87624 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D2 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D3 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D4 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D5 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D6 3.13754 0.00000 0.00000 0.00005 0.00005 3.13759 D7 3.13477 0.00000 0.00000 0.00004 0.00004 3.13481 D8 -0.00599 0.00000 0.00000 0.00005 0.00005 -0.00595 D9 0.02961 0.00000 0.00000 -0.00007 -0.00007 0.02953 D10 3.03852 0.00000 0.00000 0.00000 0.00000 3.03852 D11 -3.12315 0.00000 0.00000 -0.00007 -0.00007 -3.12322 D12 -0.11424 0.00000 0.00000 0.00000 0.00000 -0.11423 D13 -0.01419 0.00000 0.00000 0.00012 0.00012 -0.01407 D14 3.00410 0.00000 0.00000 0.00016 0.00016 3.00427 D15 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D16 -0.00424 0.00000 0.00000 0.00009 0.00009 -0.00415 D17 2.88348 0.00000 0.00000 0.00011 0.00011 2.88359 D18 -0.10154 0.00000 0.00000 0.00002 0.00002 -0.10151 D19 -1.92627 -0.00001 0.00000 -0.00016 -0.00016 -1.92643 D20 -0.39447 0.00000 0.00000 0.00019 0.00019 -0.39428 D21 2.90370 0.00000 0.00000 0.00010 0.00010 2.90380 D22 1.07898 -0.00001 0.00000 -0.00009 -0.00009 1.07889 D23 -0.00996 0.00000 0.00000 -0.00009 -0.00009 -0.01004 D24 -3.13201 0.00000 0.00000 -0.00009 -0.00009 -3.13211 D25 -3.02969 0.00000 0.00000 -0.00014 -0.00014 -3.02983 D26 0.13144 0.00000 0.00000 -0.00014 -0.00014 0.13130 D27 0.49635 0.00000 0.00000 -0.00013 -0.00013 0.49622 D28 -3.04823 0.00000 0.00000 -0.00006 -0.00006 -3.04830 D29 -2.77217 0.00000 0.00000 -0.00008 -0.00008 -2.77225 D30 -0.03357 0.00000 0.00000 -0.00002 -0.00002 -0.03359 D31 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14132 0.00000 0.00000 0.00002 0.00002 3.14134 D34 -0.00113 0.00000 0.00000 0.00001 0.00001 -0.00113 D35 -0.98847 0.00000 0.00000 0.00001 0.00001 -0.98845 D36 3.13262 0.00000 0.00000 -0.00001 -0.00001 3.13261 D37 -1.82037 0.00000 0.00000 -0.00004 -0.00004 -1.82042 D38 -1.33185 0.00000 0.00000 0.00000 0.00000 -1.33185 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.616274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(12,18) 2.0775 -DE/DX = 0.0 ! ! R18 R(15,18) 2.2074 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6883 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4925 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.9022 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6107 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4951 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0023 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5297 -DE/DX = 0.0 ! ! A19 A(4,11,13) 122.9936 -DE/DX = 0.0 ! ! A20 A(4,11,14) 121.8326 -DE/DX = 0.0 ! ! A21 A(13,11,14) 111.6097 -DE/DX = 0.0 ! ! A22 A(3,12,15) 124.0095 -DE/DX = 0.0 ! ! A23 A(3,12,16) 122.1097 -DE/DX = 0.0 ! ! A24 A(3,12,18) 95.8624 -DE/DX = 0.0 ! ! A25 A(15,12,16) 113.3436 -DE/DX = 0.0 ! ! A26 A(16,12,18) 99.0548 -DE/DX = 0.0 ! ! A27 A(18,17,19) 128.7406 -DE/DX = 0.0 ! ! A28 A(12,18,17) 121.9322 -DE/DX = 0.0 ! ! A29 A(15,18,17) 107.4955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1701 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4969 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9454 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.3876 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2797 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7678 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6092 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6963 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 174.0944 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9432 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -6.5452 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.813 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1224 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -173.1785 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.2431 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 165.2111 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -5.8176 -DE/DX = 0.0 ! ! D19 D(2,3,12,18) -110.3669 -DE/DX = 0.0 ! ! D20 D(4,3,12,15) -22.6012 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) 166.37 -DE/DX = 0.0 ! ! D22 D(4,3,12,18) 61.8208 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5705 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4511 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5886 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 7.5308 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 28.4388 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) -174.6509 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -158.8339 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -1.9235 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1526 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8968 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9844 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.065 -DE/DX = 0.0 ! ! D35 D(3,12,18,17) -56.6349 -DE/DX = 0.0 ! ! D36 D(16,12,18,17) 179.4859 -DE/DX = 0.0 ! ! D37 D(19,17,18,12) -104.2998 -DE/DX = 0.0 ! ! D38 D(19,17,18,15) -76.3096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010490 0.271714 -0.592982 2 6 0 -2.130322 1.197435 -0.143391 3 6 0 -0.885360 0.815436 0.513861 4 6 0 -0.584664 -0.606477 0.646366 5 6 0 -1.565685 -1.555282 0.124637 6 6 0 -2.718758 -1.139488 -0.451165 7 1 0 -3.947424 0.553154 -1.068348 8 1 0 -2.327665 2.264956 -0.248022 9 1 0 -1.337174 -2.614445 0.236141 10 1 0 -3.457885 -1.848789 -0.824040 11 6 0 0.631559 -1.044478 1.105616 12 6 0 0.042955 1.765608 0.851180 13 1 0 1.247207 -0.468971 1.789099 14 1 0 0.889588 -2.095688 1.125375 15 1 0 0.867240 1.592562 1.533436 16 1 0 -0.066438 2.805111 0.564741 17 16 0 1.983915 -0.168520 -0.603823 18 8 0 1.459448 1.186603 -0.553938 19 8 0 3.254866 -0.651399 -0.167555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458710 0.000000 4 C 2.862138 2.503372 1.459388 0.000000 5 C 2.437284 2.822783 2.496926 1.461107 0.000000 6 C 1.448002 2.429443 2.848570 2.458258 1.354256 7 H 1.087670 2.138341 3.456648 3.948815 3.397263 8 H 2.135008 1.090639 2.182159 3.476077 3.913273 9 H 3.437637 3.911976 3.470641 2.183230 1.089255 10 H 2.179469 3.391930 3.937761 3.458444 2.136950 11 C 4.228725 3.770170 2.471942 1.371843 2.459903 12 C 3.693352 2.456649 1.370540 2.462243 3.760837 13 H 4.934664 4.233099 2.797101 2.163446 3.444251 14 H 4.875239 4.644812 3.463962 2.149562 2.705897 15 H 4.615526 3.457348 2.171420 2.780412 4.220517 16 H 4.052884 2.710293 2.152215 3.451689 4.631896 17 S 5.013781 4.359447 3.232665 2.890048 3.879874 18 O 4.562772 3.613186 2.603091 2.972248 4.138820 19 O 6.347268 5.693770 4.444930 3.925108 4.913257 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432850 2.495360 0.000000 9 H 2.134634 4.306829 5.002403 0.000000 10 H 1.090162 2.463466 4.304892 2.491511 0.000000 11 C 3.695567 5.314662 4.641303 2.663962 4.592825 12 C 4.214587 4.591052 2.660344 4.633346 5.303405 13 H 4.604048 6.016139 4.940033 3.700508 5.556103 14 H 4.052155 5.935105 5.590362 2.453225 4.770922 15 H 4.925659 5.570515 3.719291 4.923548 6.008935 16 H 4.860733 4.774970 2.462823 5.576229 5.923632 17 S 4.804291 5.993111 4.963680 4.209242 5.699560 18 O 4.783165 5.468102 3.949513 4.784693 5.785043 19 O 6.000237 7.357673 6.298909 5.010324 6.850237 11 12 13 14 15 11 C 0.000000 12 C 2.882321 0.000000 13 H 1.085071 2.706152 0.000000 14 H 1.082595 3.962522 1.792939 0.000000 15 H 2.681894 1.083911 2.111790 3.710822 0.000000 16 H 3.949567 1.083781 3.734211 5.024552 1.811187 17 S 2.349117 3.102452 2.521723 2.810988 2.986009 18 O 2.901248 2.077512 2.876768 3.730719 2.207406 19 O 2.942315 4.146820 2.809354 3.058133 3.691814 16 17 18 19 16 H 0.000000 17 S 3.796310 0.000000 18 O 2.489847 1.453930 0.000000 19 O 4.849204 1.427872 2.598282 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010490 0.271714 -0.592982 2 6 0 -2.130322 1.197435 -0.143391 3 6 0 -0.885360 0.815436 0.513861 4 6 0 -0.584664 -0.606477 0.646366 5 6 0 -1.565685 -1.555282 0.124637 6 6 0 -2.718758 -1.139488 -0.451165 7 1 0 -3.947424 0.553154 -1.068348 8 1 0 -2.327665 2.264956 -0.248022 9 1 0 -1.337174 -2.614445 0.236141 10 1 0 -3.457885 -1.848789 -0.824040 11 6 0 0.631559 -1.044478 1.105616 12 6 0 0.042955 1.765608 0.851180 13 1 0 1.247207 -0.468971 1.789099 14 1 0 0.889588 -2.095688 1.125375 15 1 0 0.867240 1.592562 1.533436 16 1 0 -0.066438 2.805111 0.564741 17 16 0 1.983915 -0.168520 -0.603823 18 8 0 1.459448 1.186603 -0.553938 19 8 0 3.254866 -0.651399 -0.167555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112595 0.6908621 0.5919482 1|1| IMPERIAL COLLEGE-CHWS-121|FTS|RPM6|ZDO|C8H8O2S1|FT614|31-Oct-2016 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity pop=full gfprint||Tit le Card Required||0,1|C,-3.01049,0.271714,-0.592982|C,-2.130322,1.1974 35,-0.143391|C,-0.88536,0.815436,0.513861|C,-0.584664,-0.606477,0.6463 66|C,-1.565685,-1.555282,0.124637|C,-2.718758,-1.139488,-0.451165|H,-3 .947424,0.553154,-1.068348|H,-2.327665,2.264956,-0.248022|H,-1.337174, -2.614445,0.236141|H,-3.457885,-1.848789,-0.82404|C,0.631559,-1.044478 ,1.105616|C,0.042955,1.765608,0.85118|H,1.247207,-0.468971,1.789099|H, 0.889588,-2.095688,1.125375|H,0.86724,1.592562,1.533436|H,-0.066438,2. 805111,0.564741|S,1.983915,-0.16852,-0.603823|O,1.459448,1.186603,-0.5 53938|O,3.254866,-0.651399,-0.167555||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0037278|RMSD=6.618e-009|RMSF=3.174e-006|Dipole=-1.1096083,0.2 197786,-0.1496901|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 23:03:56 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.3\da-exo_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.01049,0.271714,-0.592982 C,0,-2.130322,1.197435,-0.143391 C,0,-0.88536,0.815436,0.513861 C,0,-0.584664,-0.606477,0.646366 C,0,-1.565685,-1.555282,0.124637 C,0,-2.718758,-1.139488,-0.451165 H,0,-3.947424,0.553154,-1.068348 H,0,-2.327665,2.264956,-0.248022 H,0,-1.337174,-2.614445,0.236141 H,0,-3.457885,-1.848789,-0.82404 C,0,0.631559,-1.044478,1.105616 C,0,0.042955,1.765608,0.85118 H,0,1.247207,-0.468971,1.789099 H,0,0.889588,-2.095688,1.125375 H,0,0.86724,1.592562,1.533436 H,0,-0.066438,2.805111,0.564741 S,0,1.983915,-0.16852,-0.603823 O,0,1.459448,1.186603,-0.553938 O,0,3.254866,-0.651399,-0.167555 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(12,18) 2.0775 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.2074 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1831 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9392 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6883 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3093 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1584 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4925 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.9022 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5121 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6107 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4951 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0023 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6459 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 122.9936 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 121.8326 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 111.6097 calculate D2E/DX2 analytically ! ! A22 A(3,12,15) 124.0095 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 122.1097 calculate D2E/DX2 analytically ! ! A24 A(3,12,18) 95.8624 calculate D2E/DX2 analytically ! ! A25 A(15,12,16) 113.3436 calculate D2E/DX2 analytically ! ! A26 A(16,12,18) 99.0548 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 128.7406 calculate D2E/DX2 analytically ! ! A28 A(12,18,17) 121.9322 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 107.4955 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1701 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4969 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9454 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.3876 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2797 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7678 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6092 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3433 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6963 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 174.0944 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.9432 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -6.5452 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.813 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1224 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -173.1785 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.2431 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) 165.2111 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) -5.8176 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,18) -110.3669 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,15) -22.6012 calculate D2E/DX2 analytically ! ! D21 D(4,3,12,16) 166.37 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,18) 61.8208 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.4511 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.5886 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 7.5308 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 28.4388 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) -174.6509 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,13) -158.8339 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -1.9235 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1526 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8968 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9844 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.065 calculate D2E/DX2 analytically ! ! D35 D(3,12,18,17) -56.6349 calculate D2E/DX2 analytically ! ! D36 D(16,12,18,17) 179.4859 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,12) -104.2998 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) -76.3096 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010490 0.271714 -0.592982 2 6 0 -2.130322 1.197435 -0.143391 3 6 0 -0.885360 0.815436 0.513861 4 6 0 -0.584664 -0.606477 0.646366 5 6 0 -1.565685 -1.555282 0.124637 6 6 0 -2.718758 -1.139488 -0.451165 7 1 0 -3.947424 0.553154 -1.068348 8 1 0 -2.327665 2.264956 -0.248022 9 1 0 -1.337174 -2.614445 0.236141 10 1 0 -3.457885 -1.848789 -0.824040 11 6 0 0.631559 -1.044478 1.105616 12 6 0 0.042955 1.765608 0.851180 13 1 0 1.247207 -0.468971 1.789099 14 1 0 0.889588 -2.095688 1.125375 15 1 0 0.867240 1.592562 1.533436 16 1 0 -0.066438 2.805111 0.564741 17 16 0 1.983915 -0.168520 -0.603823 18 8 0 1.459448 1.186603 -0.553938 19 8 0 3.254866 -0.651399 -0.167555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458710 0.000000 4 C 2.862138 2.503372 1.459388 0.000000 5 C 2.437284 2.822783 2.496926 1.461107 0.000000 6 C 1.448002 2.429443 2.848570 2.458258 1.354256 7 H 1.087670 2.138341 3.456648 3.948815 3.397263 8 H 2.135008 1.090639 2.182159 3.476077 3.913273 9 H 3.437637 3.911976 3.470641 2.183230 1.089255 10 H 2.179469 3.391930 3.937761 3.458444 2.136950 11 C 4.228725 3.770170 2.471942 1.371843 2.459903 12 C 3.693352 2.456649 1.370540 2.462243 3.760837 13 H 4.934664 4.233099 2.797101 2.163446 3.444251 14 H 4.875239 4.644812 3.463962 2.149562 2.705897 15 H 4.615526 3.457348 2.171420 2.780412 4.220517 16 H 4.052884 2.710293 2.152215 3.451689 4.631896 17 S 5.013781 4.359447 3.232665 2.890048 3.879874 18 O 4.562772 3.613186 2.603091 2.972248 4.138820 19 O 6.347268 5.693770 4.444930 3.925108 4.913257 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432850 2.495360 0.000000 9 H 2.134634 4.306829 5.002403 0.000000 10 H 1.090162 2.463466 4.304892 2.491511 0.000000 11 C 3.695567 5.314662 4.641303 2.663962 4.592825 12 C 4.214587 4.591052 2.660344 4.633346 5.303405 13 H 4.604048 6.016139 4.940033 3.700508 5.556103 14 H 4.052155 5.935105 5.590362 2.453225 4.770922 15 H 4.925659 5.570515 3.719291 4.923548 6.008935 16 H 4.860733 4.774970 2.462823 5.576229 5.923632 17 S 4.804291 5.993111 4.963680 4.209242 5.699560 18 O 4.783165 5.468102 3.949513 4.784693 5.785043 19 O 6.000237 7.357673 6.298909 5.010324 6.850237 11 12 13 14 15 11 C 0.000000 12 C 2.882321 0.000000 13 H 1.085071 2.706152 0.000000 14 H 1.082595 3.962522 1.792939 0.000000 15 H 2.681894 1.083911 2.111790 3.710822 0.000000 16 H 3.949567 1.083781 3.734211 5.024552 1.811187 17 S 2.349117 3.102452 2.521723 2.810988 2.986009 18 O 2.901248 2.077512 2.876768 3.730719 2.207406 19 O 2.942315 4.146820 2.809354 3.058133 3.691814 16 17 18 19 16 H 0.000000 17 S 3.796310 0.000000 18 O 2.489847 1.453930 0.000000 19 O 4.849204 1.427872 2.598282 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010490 0.271714 -0.592982 2 6 0 -2.130322 1.197435 -0.143391 3 6 0 -0.885360 0.815436 0.513861 4 6 0 -0.584664 -0.606477 0.646366 5 6 0 -1.565685 -1.555282 0.124637 6 6 0 -2.718758 -1.139488 -0.451165 7 1 0 -3.947424 0.553154 -1.068348 8 1 0 -2.327665 2.264956 -0.248022 9 1 0 -1.337174 -2.614445 0.236141 10 1 0 -3.457885 -1.848789 -0.824040 11 6 0 0.631559 -1.044478 1.105616 12 6 0 0.042955 1.765608 0.851180 13 1 0 1.247207 -0.468971 1.789099 14 1 0 0.889588 -2.095688 1.125375 15 1 0 0.867240 1.592562 1.533436 16 1 0 -0.066438 2.805111 0.564741 17 16 0 1.983915 -0.168520 -0.603823 18 8 0 1.459448 1.186603 -0.553938 19 8 0 3.254866 -0.651399 -0.167555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112595 0.6908621 0.5919482 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689001827002 0.513465219572 -1.120573624679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -4.025725236811 2.262824271640 -0.270969762869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673088060175 1.540950618215 0.971056517422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104855154106 -1.146075575313 1.221454678660 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958716296950 -2.939057052441 0.235529753076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137708424608 -2.153320116193 -0.852578333692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.459550455333 1.045309863117 -2.018885177564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.398649323524 4.280146628168 -0.468693697879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526893225051 -4.940585081965 0.446241775797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.534456123409 -3.493704656753 -1.557209965491 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.193473175983 -1.973777667930 2.089311405188 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 0.081173177286 3.336515357756 1.608497046841 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.356879364384 -0.886227129685 3.380907091671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.681077184897 -3.960276709322 2.126650503848 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.638846060438 3.009505703172 2.897774039359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -0.125549499649 5.300891356163 1.067205783064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.749055762998 -0.318457118244 -1.141060145686 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 2.757956941842 2.242354295698 -1.046791157547 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 6.150805019105 -1.230966347303 -0.316633105144 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3152314606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ft614\Desktop\Year3 computational lab\exercise1.3\da-exo_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = -0.372777868819E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28449 -0.16337 0.35599 0.19454 2 1PX 0.00475 0.10052 -0.04687 0.03777 0.05234 3 1PY -0.00079 -0.01983 0.01453 -0.06050 0.13276 4 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02719 5 2 C 1S 0.01235 0.31333 -0.14635 0.12576 0.39194 6 1PX 0.00714 0.03504 0.00819 -0.14048 0.02507 7 1PY -0.00487 -0.10197 0.05334 -0.09070 0.00508 8 1PZ 0.00258 0.01688 0.00183 -0.06992 0.01299 9 3 C 1S 0.04703 0.38665 -0.09380 -0.29620 0.27744 10 1PX 0.02075 -0.01402 0.05369 -0.17129 -0.05058 11 1PY -0.01161 -0.05883 0.02785 -0.02850 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07352 -0.03552 13 4 C 1S 0.06748 0.38693 -0.10603 -0.27092 -0.31982 14 1PX 0.02935 -0.04239 0.05033 -0.15112 -0.04394 15 1PY 0.00787 0.04435 0.00588 -0.07189 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00615 17 5 C 1S 0.02044 0.31353 -0.15230 0.15302 -0.36896 18 1PX 0.01010 -0.00934 0.02579 -0.16206 -0.04617 19 1PY 0.00878 0.11234 -0.04611 0.01501 -0.01341 20 1PZ 0.00328 -0.00477 0.01081 -0.07969 -0.02224 21 6 C 1S 0.00815 0.29041 -0.16788 0.37551 -0.14891 22 1PX 0.00532 0.08267 -0.03733 0.01595 -0.09562 23 1PY 0.00230 0.06403 -0.03370 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 25 7 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 26 8 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 H 1S 0.00148 0.08376 -0.05253 0.14490 -0.06085 29 11 C 1S 0.09247 0.17710 -0.02940 -0.29953 -0.30794 30 1PX 0.01508 -0.09345 0.01914 0.07319 0.10422 31 1PY 0.02790 0.04498 0.00929 -0.06395 0.01429 32 1PZ -0.02721 -0.03524 0.00459 0.01835 0.03988 33 12 C 1S 0.03903 0.20251 0.00421 -0.35197 0.29782 34 1PX 0.00704 -0.05692 0.03669 0.04906 -0.08985 35 1PY -0.02376 -0.08027 0.00043 0.08843 -0.01651 36 1PZ -0.00397 -0.02788 -0.00591 0.00473 -0.03659 37 13 H 1S 0.05520 0.06382 -0.00562 -0.13607 -0.09488 38 14 H 1S 0.03372 0.05443 -0.01883 -0.10068 -0.13833 39 15 H 1S 0.03051 0.07831 0.01717 -0.15476 0.09022 40 16 H 1S 0.00919 0.06775 0.00092 -0.12345 0.14049 41 17 S 1S 0.62413 -0.03483 0.04119 0.03669 -0.00784 42 1PX 0.15323 -0.15556 -0.28711 0.00749 0.03910 43 1PY 0.12467 0.09540 0.32017 0.08973 0.01913 44 1PZ 0.11732 -0.01004 -0.05769 -0.04702 -0.01498 45 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 46 1D+1 0.02965 -0.01633 -0.02716 0.00320 0.00484 47 1D-1 -0.01114 0.00665 0.01363 0.00006 0.00207 48 1D+2 0.00543 -0.02479 -0.07262 -0.01774 0.00298 49 1D-2 -0.07480 0.00617 -0.00816 -0.01073 -0.00621 50 18 O 1S 0.40303 0.17227 0.59207 0.15131 0.03335 51 1PX 0.10519 -0.01916 0.04832 0.06493 -0.01665 52 1PY -0.21448 -0.04577 -0.17578 -0.05215 0.01446 53 1PZ 0.01633 0.01603 -0.00724 -0.04665 0.01550 54 19 O 1S 0.47651 -0.24404 -0.49701 -0.03436 0.04955 55 1PX -0.23620 0.07413 0.13657 0.01028 -0.00386 56 1PY 0.11712 -0.02571 -0.02517 0.01212 0.00986 57 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 1 1 C 1S -0.25338 0.30968 0.09791 -0.16777 0.18873 2 1PX -0.03510 -0.12680 -0.06213 0.05787 -0.07494 3 1PY -0.20857 -0.13696 -0.22855 -0.06902 0.10496 4 1PZ -0.01927 -0.06665 -0.03097 0.02954 -0.03904 5 2 C 1S -0.29639 -0.17198 -0.28255 0.08112 -0.10915 6 1PX 0.14321 -0.15735 0.06828 0.15533 -0.19429 7 1PY 0.05003 -0.02311 -0.18796 0.05887 -0.06536 8 1PZ 0.07049 -0.08487 0.03767 0.08280 -0.10095 9 3 C 1S 0.10518 -0.20155 0.22713 0.13985 -0.15583 10 1PX 0.14443 0.18321 0.10337 -0.08940 0.12488 11 1PY 0.13546 0.11249 -0.28261 0.08297 -0.06004 12 1PZ 0.06295 0.08344 0.06118 -0.03757 0.06836 13 4 C 1S -0.15307 -0.16656 0.20026 -0.16261 0.13015 14 1PX -0.14890 0.23833 -0.02314 0.05170 -0.10687 15 1PY 0.04240 -0.03094 0.31807 0.09734 -0.10792 16 1PZ -0.06094 0.10571 0.00152 0.00068 -0.07645 17 5 C 1S 0.26833 -0.20911 -0.29715 -0.04863 0.12729 18 1PX -0.17806 -0.11896 -0.02562 -0.16422 0.19339 19 1PY -0.03350 -0.05227 0.20079 -0.04618 0.03840 20 1PZ -0.08747 -0.06515 -0.00814 -0.09061 0.09390 21 6 C 1S 0.30817 0.26574 0.10561 0.14539 -0.19177 22 1PX 0.08556 -0.18383 -0.14759 -0.00134 0.05211 23 1PY -0.16065 0.08744 0.17029 -0.11662 0.12763 24 1PZ 0.04254 -0.09419 -0.07208 -0.00367 0.02523 25 7 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 26 8 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06553 28 10 H 1S 0.15553 0.17755 0.05646 0.11267 -0.16631 29 11 C 1S -0.32728 0.32718 -0.16772 0.10095 -0.24095 30 1PX 0.03949 0.09165 -0.07832 0.16432 -0.11444 31 1PY 0.00041 0.01057 0.15468 0.00905 0.03073 32 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11699 33 12 C 1S 0.37825 0.26299 -0.15398 -0.11640 0.20960 34 1PX -0.01655 0.09878 -0.03095 -0.14311 0.11433 35 1PY 0.00057 0.04044 -0.18318 -0.06415 0.09304 36 1PZ -0.00078 0.05378 0.00328 -0.01971 0.09787 37 13 H 1S -0.12880 0.21035 -0.07593 0.10791 -0.17717 38 14 H 1S -0.14469 0.15787 -0.17706 0.06746 -0.15042 39 15 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17108 40 16 H 1S 0.17367 0.12866 -0.17568 -0.08341 0.13064 41 17 S 1S -0.03710 0.01419 0.00796 0.41393 0.31696 42 1PX 0.04397 -0.04526 0.00498 -0.07479 -0.00701 43 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00531 44 1PZ -0.01788 0.06677 -0.02189 0.00016 -0.04347 45 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 46 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 47 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 48 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 49 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 50 18 O 1S 0.05047 -0.04617 -0.03670 -0.41145 -0.30345 51 1PX -0.03124 -0.04679 0.00924 0.08622 0.05597 52 1PY 0.03599 0.02005 -0.03590 -0.24659 -0.16210 53 1PZ 0.03223 0.06666 -0.02041 -0.03961 0.01663 54 19 O 1S 0.06762 -0.04545 0.00980 -0.41214 -0.29640 55 1PX 0.00663 -0.01564 0.00520 -0.19168 -0.15645 56 1PY 0.00847 -0.01254 0.00732 0.05163 0.06854 57 1PZ -0.00957 0.02528 -0.01154 -0.04637 -0.07750 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S -0.04183 -0.02305 0.19246 0.01157 -0.01725 2 1PX 0.32491 0.00229 -0.13980 0.00304 -0.14043 3 1PY -0.04236 0.31659 0.03664 0.02904 0.02782 4 1PZ 0.16631 0.00452 -0.07113 0.09385 -0.02217 5 2 C 1S -0.00206 0.07563 -0.17456 -0.00555 0.01402 6 1PX -0.00479 -0.25131 0.03361 -0.08447 0.05738 7 1PY -0.27970 0.06209 -0.22375 -0.04682 0.00830 8 1PZ -0.00071 -0.12405 0.01628 0.08629 0.08612 9 3 C 1S -0.09592 -0.01551 0.21243 0.01718 0.06751 10 1PX -0.11851 0.18829 0.11581 -0.07690 -0.14036 11 1PY -0.14139 -0.20252 0.13187 0.00400 -0.14858 12 1PZ -0.05577 0.10836 0.04906 0.23939 0.02313 13 4 C 1S -0.10299 -0.02736 -0.21073 -0.00370 0.03514 14 1PX -0.15025 0.07586 -0.14926 -0.06065 -0.17246 15 1PY 0.07303 0.27014 0.03601 0.01850 0.08695 16 1PZ -0.06407 0.05658 -0.06070 0.23563 0.05456 17 5 C 1S -0.00752 0.07970 0.17719 0.00422 0.00149 18 1PX -0.12524 -0.20479 0.06593 -0.09695 0.06561 19 1PY 0.25011 -0.18298 -0.20866 -0.02373 -0.07554 20 1PZ -0.05740 -0.09876 0.03374 0.08258 0.11038 21 6 C 1S -0.03269 -0.03113 -0.18268 -0.00424 -0.02844 22 1PX 0.27513 0.12696 0.10997 0.00953 -0.16907 23 1PY 0.18980 -0.27660 0.12773 -0.00341 -0.10030 24 1PZ 0.14157 0.06507 0.05647 0.09729 -0.02893 25 7 H 1S -0.25657 0.03838 0.20746 -0.01936 0.09043 26 8 H 1S -0.17839 0.10807 -0.25044 -0.03100 0.00008 27 9 H 1S -0.17876 0.11330 0.24418 0.01020 0.07234 28 10 H 1S -0.25362 0.03096 -0.21561 -0.02952 0.12422 29 11 C 1S 0.07089 -0.06153 0.02579 0.06328 -0.01151 30 1PX 0.25879 0.06941 0.28163 -0.06734 0.09028 31 1PY -0.00766 0.30593 -0.17539 0.00292 -0.04043 32 1PZ 0.12397 0.06835 0.11834 0.26246 0.15583 33 12 C 1S 0.05904 -0.05714 -0.02328 0.05253 -0.03551 34 1PX 0.23427 0.18032 -0.20860 -0.08212 0.13001 35 1PY 0.11900 -0.26778 -0.27716 0.01638 0.03437 36 1PZ 0.09853 0.13157 -0.08000 0.24778 0.06105 37 13 H 1S 0.18725 0.13683 0.10476 0.11331 0.08603 38 14 H 1S 0.07759 -0.20234 0.17716 0.01973 0.04165 39 15 H 1S 0.18783 0.15700 -0.12322 0.08737 0.08496 40 16 H 1S 0.06892 -0.22918 -0.17239 -0.00520 -0.01018 41 17 S 1S -0.00361 -0.03350 -0.02014 -0.07738 -0.01229 42 1PX -0.01564 -0.05018 -0.02915 0.20615 0.31402 43 1PY -0.03578 0.00325 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0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.91757 37 13 H 1S 0.00000 0.82142 38 14 H 1S 0.00000 0.00000 0.82331 39 15 H 1S 0.00000 0.00000 0.00000 0.85241 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85223 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.88047 42 1PX 0.00000 0.80205 43 1PY 0.00000 0.00000 0.82764 44 1PZ 0.00000 0.00000 0.00000 0.81834 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07276 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05372 47 1D-1 0.00000 0.04772 48 1D+2 0.00000 0.00000 0.09634 49 1D-2 0.00000 0.00000 0.00000 0.20283 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88482 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.62249 52 1PY 0.00000 1.50550 53 1PZ 0.00000 0.00000 1.62598 54 19 O 1S 0.00000 0.00000 0.00000 1.87490 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49501 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.62544 57 1PZ 0.00000 1.63782 Gross orbital populations: 1 1 1 C 1S 1.10554 2 1PX 1.06684 3 1PY 0.98728 4 1PZ 1.06148 5 2 C 1S 1.10996 6 1PX 0.96135 7 1PY 1.05514 8 1PZ 0.94333 9 3 C 1S 1.08698 10 1PX 0.99505 11 1PY 0.97832 12 1PZ 1.08220 13 4 C 1S 1.08877 14 1PX 0.90551 15 1PY 0.92934 16 1PZ 0.87188 17 5 C 1S 1.11340 18 1PX 1.01335 19 1PY 1.07768 20 1PZ 1.05536 21 6 C 1S 1.10838 22 1PX 0.99900 23 1PY 1.00228 24 1PZ 0.94545 25 7 H 1S 0.84551 26 8 H 1S 0.85668 27 9 H 1S 0.83941 28 10 H 1S 0.85873 29 11 C 1S 1.12853 30 1PX 1.08292 31 1PY 1.17446 32 1PZ 1.15754 33 12 C 1S 1.13749 34 1PX 0.96649 35 1PY 1.06763 36 1PZ 0.91757 37 13 H 1S 0.82142 38 14 H 1S 0.82331 39 15 H 1S 0.85241 40 16 H 1S 0.85223 41 17 S 1S 1.88047 42 1PX 0.80205 43 1PY 0.82764 44 1PZ 0.81834 45 1D 0 0.07276 46 1D+1 0.05372 47 1D-1 0.04772 48 1D+2 0.09634 49 1D-2 0.20283 50 18 O 1S 1.88482 51 1PX 1.62249 52 1PY 1.50550 53 1PZ 1.62598 54 19 O 1S 1.87490 55 1PX 1.49501 56 1PY 1.62544 57 1PZ 1.63782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221140 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259791 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055104 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856677 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858727 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543443 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.089173 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823306 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852410 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852231 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801858 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638793 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633174 Mulliken charges: 1 1 C -0.221140 2 C -0.069777 3 C -0.142554 4 C 0.204502 5 C -0.259791 6 C -0.055104 7 H 0.154486 8 H 0.143323 9 H 0.160587 10 H 0.141273 11 C -0.543443 12 C -0.089173 13 H 0.178582 14 H 0.176694 15 H 0.147590 16 H 0.147769 17 S 1.198142 18 O -0.638793 19 O -0.633174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066654 2 C 0.073546 3 C -0.142554 4 C 0.204502 5 C -0.099204 6 C 0.086169 11 C -0.188167 12 C 0.206187 17 S 1.198142 18 O -0.638793 19 O -0.633174 APT charges: 1 1 C -0.438975 2 C 0.039176 3 C -0.430122 4 C 0.488906 5 C -0.407792 6 C 0.118579 7 H 0.201002 8 H 0.161257 9 H 0.183927 10 H 0.172898 11 C -0.885538 12 C 0.039349 13 H 0.186817 14 H 0.227721 15 H 0.129422 16 H 0.185746 17 S 1.399800 18 O -0.536325 19 O -0.835865 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237972 2 C 0.200433 3 C -0.430122 4 C 0.488906 5 C -0.223865 6 C 0.291477 11 C -0.471001 12 C 0.354517 17 S 1.399800 18 O -0.536325 19 O -0.835865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5586 Z= -0.3805 Tot= 2.9002 N-N= 3.373152314606D+02 E-N=-6.031472327543D+02 KE=-3.430470038479D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903631 2 O -1.101675 -1.079840 3 O -1.080568 -0.893066 4 O -1.018451 -1.014056 5 O -0.992432 -1.003331 6 O -0.905682 -0.908851 7 O -0.848906 -0.859793 8 O -0.775895 -0.777237 9 O -0.747675 -0.660443 10 O -0.716779 -0.679379 11 O -0.636858 -0.621374 12 O -0.613531 -0.578994 13 O -0.593757 -0.609628 14 O -0.561410 -0.453680 15 O -0.544896 -0.420805 16 O -0.540173 -0.425702 17 O -0.531518 -0.525533 18 O -0.518627 -0.427099 19 O -0.513117 -0.530808 20 O -0.496815 -0.469519 21 O -0.481655 -0.445779 22 O -0.457807 -0.442640 23 O -0.443673 -0.332505 24 O -0.436214 -0.436625 25 O -0.427618 -0.277543 26 O -0.401412 -0.384035 27 O -0.380391 -0.366203 28 O -0.343879 -0.288703 29 O -0.312836 -0.335548 30 V -0.038822 -0.289057 31 V -0.013123 -0.177986 32 V 0.022818 -0.163602 33 V 0.030636 -0.238935 34 V 0.040731 -0.195671 35 V 0.088661 -0.205869 36 V 0.100917 -0.068885 37 V 0.138642 -0.214489 38 V 0.140113 -0.210252 39 V 0.156064 -0.225793 40 V 0.165489 -0.197082 41 V 0.179585 -0.216213 42 V 0.185503 -0.207822 43 V 0.189862 -0.214367 44 V 0.203148 -0.217393 45 V 0.205690 -0.239003 46 V 0.209842 -0.244564 47 V 0.210878 -0.255902 48 V 0.212360 -0.238424 49 V 0.219695 -0.221976 50 V 0.221228 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279217 -0.063809 54 V 0.288620 -0.119638 55 V 0.294514 -0.095717 56 V 0.299859 -0.102750 57 V 0.331065 -0.035811 Total kinetic energy from orbitals=-3.430470038479D+01 Exact polarizability: 159.962 -11.121 117.258 17.458 0.061 47.191 Approx polarizability: 127.253 -14.940 106.602 18.814 -1.835 37.927 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 --- -351.6109 -1.3210 -0.4629 -0.1759 0.2495 0.5365 Low frequencies --- 1.3411 66.1062 96.0081 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2659492 37.4046936 41.2764155 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 -- -351.6109 66.1062 96.0081 Red. masses -- 7.2565 7.5122 5.8473 Frc consts -- 0.5286 0.0193 0.0318 IR Inten -- 33.3484 3.0353 0.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 8 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 12 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 13 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 15 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 16 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7715 158.3494 218.2812 Red. masses -- 4.9998 13.1336 5.5484 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9390 6.9521 38.8018 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 7 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 8 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.02 0.06 0.21 10 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 12 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 13 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 15 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 16 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2817 291.8021 303.9712 Red. masses -- 3.7027 10.5461 10.8964 Frc consts -- 0.1249 0.5291 0.5932 IR Inten -- 8.2987 42.1440 109.5836 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 2 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 5 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 6 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 7 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 8 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 9 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 10 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 11 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 12 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 13 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 14 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 15 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 16 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 17 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 18 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 19 8 0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0546 419.6430 436.5606 Red. masses -- 2.7375 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5897 4.4530 8.3247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 8 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 10 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 11 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 13 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 14 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 16 1 0.29 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 18 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 448.2621 489.3917 558.2128 Red. masses -- 2.8236 4.8024 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6108 0.5107 1.3800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 -0.12 -0.08 -0.09 13 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 15 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 16 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 707.5188 712.6780 747.4829 Red. masses -- 1.4182 1.7319 1.1258 Frc consts -- 0.4183 0.5183 0.3706 IR Inten -- 21.3666 0.6828 7.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 0.01 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 0.02 -0.01 -0.05 4 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 -0.03 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 8 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 10 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 12 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 13 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 15 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 16 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7871 822.3771 855.4622 Red. masses -- 1.2855 5.2304 2.8850 Frc consts -- 0.5016 2.0841 1.2439 IR Inten -- 51.7125 5.3850 28.5981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 8 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 10 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 12 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 13 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 15 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 16 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 18 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.3702 897.8432 945.4730 Red. masses -- 4.4490 1.6014 1.5383 Frc consts -- 2.0921 0.7606 0.8102 IR Inten -- 84.2566 16.4147 6.3024 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 2 6 0.06 -0.09 0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 3 6 0.04 -0.06 -0.05 -0.03 0.00 0.06 0.02 0.00 0.01 4 6 -0.02 0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 5 6 0.06 0.12 -0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 6 6 0.04 0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 7 1 0.21 0.10 -0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 8 1 0.25 -0.07 -0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 9 1 -0.03 0.13 0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 10 1 0.08 -0.06 0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 11 6 -0.10 0.07 -0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 12 6 -0.06 -0.11 -0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 13 1 0.14 0.12 -0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 14 1 -0.03 0.09 -0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 15 1 0.05 -0.10 -0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 16 1 0.05 -0.17 -0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 17 16 0.01 0.09 0.05 0.00 0.02 0.01 0.00 0.01 0.00 18 8 0.10 -0.29 0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 19 8 -0.19 0.09 -0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6340 962.5802 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0117 1.4694 3.7762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 8 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 12 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 13 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 14 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 15 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 16 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5443 1058.0092 1106.3676 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.5083 19.8665 4.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 8 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 10 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 13 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 14 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 15 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 16 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9196 1178.5385 1194.4459 Red. masses -- 1.3700 11.5530 1.0587 Frc consts -- 1.0991 9.4544 0.8900 IR Inten -- 11.9790 266.7366 1.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 8 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 10 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 11 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 12 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 13 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 14 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 15 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 16 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 17 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4414 1301.9210 1322.5799 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1093 23.0327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 7 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 8 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 9 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 10 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 11 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 12 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 13 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 14 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 15 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 16 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -- 1359.6730 1382.1734 1448.0922 Red. masses -- 1.9049 1.9547 6.5210 Frc consts -- 2.0749 2.2001 8.0567 IR Inten -- 7.2020 14.5307 16.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 9 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 10 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 13 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 15 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 16 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7047 1651.0804 1658.8023 Red. masses -- 8.3356 9.6259 9.8552 Frc consts -- 12.1474 15.4607 15.9774 IR Inten -- 140.3315 98.4424 18.1056 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 12 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 13 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 16 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2703 2707.7628 2709.9269 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7356 4.7331 IR Inten -- 48.6847 34.7816 63.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 9 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 12 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 13 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 14 1 0.00 -0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 15 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 16 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8973 2746.8369 2756.4938 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5735 50.2027 71.8747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 6 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 0.01 0.00 13 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2279 2765.5638 2776.0054 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1472 209.4479 111.9525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 8 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 11 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 13 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 14 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 16 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.318902612.302923048.81602 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01126 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.2 (Joules/Mol) 82.76774 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.13 155.06 227.83 314.06 (Kelvin) 344.27 419.84 437.35 500.77 603.77 628.11 644.95 704.12 803.14 1017.96 1025.38 1075.46 1170.86 1183.22 1230.82 1285.36 1291.79 1360.32 1374.94 1384.94 1418.19 1497.11 1522.24 1591.81 1678.93 1695.65 1718.54 1829.32 1873.17 1902.90 1956.26 1988.64 2083.48 2262.77 2375.53 2386.64 2495.22 3895.86 3898.98 3947.85 3952.08 3965.97 3972.79 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857048D-44 -44.066995 -101.468006 Total V=0 0.400042D+17 16.602106 38.227762 Vib (Bot) 0.104615D-57 -57.980406 -133.504819 Vib (Bot) 1 0.312147D+01 0.494360 1.138305 Vib (Bot) 2 0.213923D+01 0.330257 0.760444 Vib (Bot) 3 0.190132D+01 0.279054 0.642546 Vib (Bot) 4 0.127735D+01 0.106310 0.244788 Vib (Bot) 5 0.906838D+00 -0.042470 -0.097791 Vib (Bot) 6 0.819724D+00 -0.086332 -0.198788 Vib (Bot) 7 0.654707D+00 -0.183953 -0.423567 Vib (Bot) 8 0.624235D+00 -0.204652 -0.471228 Vib (Bot) 9 0.530756D+00 -0.275105 -0.633453 Vib (Bot) 10 0.418540D+00 -0.378263 -0.870983 Vib (Bot) 11 0.397066D+00 -0.401137 -0.923653 Vib (Bot) 12 0.383099D+00 -0.416688 -0.959461 Vib (Bot) 13 0.338980D+00 -0.469826 -1.081814 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488309D+03 2.688695 6.190948 Vib (V=0) 1 0.366126D+01 0.563631 1.297809 Vib (V=0) 2 0.269688D+01 0.430862 0.992096 Vib (V=0) 3 0.246596D+01 0.391986 0.902582 Vib (V=0) 4 0.187172D+01 0.272242 0.626859 Vib (V=0) 5 0.153555D+01 0.186263 0.428886 Vib (V=0) 6 0.146018D+01 0.164407 0.378560 Vib (V=0) 7 0.132380D+01 0.121821 0.280504 Vib (V=0) 8 0.129979D+01 0.113874 0.262205 Vib (V=0) 9 0.122918D+01 0.089615 0.206346 Vib (V=0) 10 0.115205D+01 0.061473 0.141547 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112989D+01 0.053037 0.122123 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956968D+06 5.980897 13.771525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000277 -0.000000432 -0.000000202 2 6 0.000000113 -0.000000770 0.000001118 3 6 0.000004670 -0.000001403 -0.000003328 4 6 -0.000002138 0.000003693 -0.000003141 5 6 0.000000779 -0.000000020 0.000000696 6 6 -0.000000745 0.000001101 0.000000492 7 1 0.000000211 -0.000000106 0.000000250 8 1 -0.000000064 -0.000000009 0.000000132 9 1 0.000000412 0.000000206 -0.000000562 10 1 0.000000153 -0.000000023 -0.000000291 11 6 0.000002326 0.000000090 0.000001148 12 6 -0.000000162 0.000003347 -0.000004957 13 1 0.000000221 0.000000599 0.000000079 14 1 -0.000000401 0.000001019 -0.000000779 15 1 0.000003757 -0.000002593 -0.000002535 16 1 -0.000002266 0.000000856 0.000001533 17 16 0.000005396 -0.000010792 0.000000597 18 8 -0.000011452 0.000004224 0.000011244 19 8 -0.000000531 0.000001013 -0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011452 RMS 0.000003174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014079 RMS 0.000003008 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04660 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09861 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27737 0.28039 Eigenvalues --- 0.30878 0.40265 0.41082 0.43440 0.45176 Eigenvalues --- 0.49209 0.62198 0.64062 0.67296 0.70976 Eigenvalues --- 0.92273 Eigenvectors required to have negative eigenvalues: R17 D27 D20 D29 D17 1 -0.69495 0.31196 -0.28432 0.25508 -0.24056 R18 R19 A27 R9 R7 1 -0.16533 0.16035 -0.14723 0.12462 0.11189 Angle between quadratic step and forces= 72.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 -0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.58995 -0.00001 0.00000 -0.00002 -0.00002 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92593 -0.00001 0.00000 0.00009 0.00009 3.92602 R18 4.17139 0.00000 0.00000 -0.00028 -0.00028 4.17112 R19 2.74753 0.00001 0.00000 0.00000 0.00000 2.74753 R20 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A9 2.11014 -0.00001 0.00000 0.00002 0.00002 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A12 2.10304 0.00000 0.00000 -0.00001 -0.00001 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A20 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A21 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.16437 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A24 1.67311 -0.00001 0.00000 -0.00007 -0.00007 1.67305 A25 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A26 1.72883 0.00001 0.00000 0.00019 0.00019 1.72903 A27 2.24695 0.00000 0.00000 0.00002 0.00002 2.24697 A28 2.12812 0.00000 0.00000 0.00011 0.00011 2.12823 A29 1.87615 0.00000 0.00000 0.00009 0.00009 1.87624 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D2 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D3 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D4 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D5 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D6 3.13754 0.00000 0.00000 0.00005 0.00005 3.13759 D7 3.13477 0.00000 0.00000 0.00004 0.00004 3.13481 D8 -0.00599 0.00000 0.00000 0.00005 0.00005 -0.00595 D9 0.02961 0.00000 0.00000 -0.00007 -0.00007 0.02953 D10 3.03852 0.00000 0.00000 0.00000 0.00000 3.03852 D11 -3.12315 0.00000 0.00000 -0.00007 -0.00007 -3.12322 D12 -0.11424 0.00000 0.00000 0.00000 0.00000 -0.11423 D13 -0.01419 0.00000 0.00000 0.00012 0.00012 -0.01407 D14 3.00410 0.00000 0.00000 0.00016 0.00016 3.00427 D15 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D16 -0.00424 0.00000 0.00000 0.00009 0.00009 -0.00415 D17 2.88348 0.00000 0.00000 0.00011 0.00011 2.88359 D18 -0.10154 0.00000 0.00000 0.00002 0.00002 -0.10151 D19 -1.92627 -0.00001 0.00000 -0.00016 -0.00016 -1.92643 D20 -0.39447 0.00000 0.00000 0.00019 0.00019 -0.39428 D21 2.90370 0.00000 0.00000 0.00010 0.00010 2.90380 D22 1.07898 -0.00001 0.00000 -0.00009 -0.00009 1.07889 D23 -0.00996 0.00000 0.00000 -0.00009 -0.00009 -0.01004 D24 -3.13201 0.00000 0.00000 -0.00009 -0.00009 -3.13211 D25 -3.02969 0.00000 0.00000 -0.00014 -0.00014 -3.02983 D26 0.13144 0.00000 0.00000 -0.00014 -0.00014 0.13130 D27 0.49635 0.00000 0.00000 -0.00013 -0.00013 0.49622 D28 -3.04823 0.00000 0.00000 -0.00006 -0.00006 -3.04830 D29 -2.77217 0.00000 0.00000 -0.00008 -0.00008 -2.77225 D30 -0.03357 0.00000 0.00000 -0.00002 -0.00002 -0.03359 D31 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14132 0.00000 0.00000 0.00002 0.00002 3.14134 D34 -0.00113 0.00000 0.00000 0.00001 0.00001 -0.00113 D35 -0.98847 0.00000 0.00000 0.00001 0.00001 -0.98845 D36 3.13262 0.00000 0.00000 -0.00001 -0.00001 3.13261 D37 -1.82037 0.00000 0.00000 -0.00004 -0.00004 -1.82042 D38 -1.33185 0.00000 0.00000 0.00000 0.00000 -1.33185 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.616239D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(12,18) 2.0775 -DE/DX = 0.0 ! ! R18 R(15,18) 2.2074 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6883 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4925 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.9022 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6107 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4951 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0023 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5297 -DE/DX = 0.0 ! ! A19 A(4,11,13) 122.9936 -DE/DX = 0.0 ! ! A20 A(4,11,14) 121.8326 -DE/DX = 0.0 ! ! A21 A(13,11,14) 111.6097 -DE/DX = 0.0 ! ! A22 A(3,12,15) 124.0095 -DE/DX = 0.0 ! ! A23 A(3,12,16) 122.1097 -DE/DX = 0.0 ! ! A24 A(3,12,18) 95.8624 -DE/DX = 0.0 ! ! A25 A(15,12,16) 113.3436 -DE/DX = 0.0 ! ! A26 A(16,12,18) 99.0548 -DE/DX = 0.0 ! ! A27 A(18,17,19) 128.7406 -DE/DX = 0.0 ! ! A28 A(12,18,17) 121.9322 -DE/DX = 0.0 ! ! A29 A(15,18,17) 107.4955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1701 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4969 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9454 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.3876 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2797 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7678 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6092 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6963 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 174.0944 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9432 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -6.5452 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.813 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1224 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -173.1785 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.2431 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 165.2111 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) -5.8176 -DE/DX = 0.0 ! ! D19 D(2,3,12,18) -110.3669 -DE/DX = 0.0 ! ! D20 D(4,3,12,15) -22.6012 -DE/DX = 0.0 ! ! D21 D(4,3,12,16) 166.37 -DE/DX = 0.0 ! ! D22 D(4,3,12,18) 61.8208 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5705 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4511 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.5886 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 7.5308 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 28.4388 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) -174.6509 -DE/DX = 0.0 ! ! D29 D(5,4,11,13) -158.8339 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -1.9235 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1526 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8968 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9844 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.065 -DE/DX = 0.0 ! ! D35 D(3,12,18,17) -56.6349 -DE/DX = 0.0 ! ! D36 D(16,12,18,17) 179.4859 -DE/DX = 0.0 ! ! D37 D(19,17,18,12) -104.2998 -DE/DX = 0.0 ! ! 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SMITH Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 23:04:02 2016.