Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10300. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=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=2,75=-5,140=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=1,75=-5,135=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 -1.60538 -1.54873 0.10263 C -0.6016 -0.63303 0.63871 C -0.86555 0.7944 0.52633 C -2.09474 1.21995 -0.12776 C -3.00029 0.32445 -0.59162 C -2.74678 -1.09454 -0.469 H -1.4052 -2.61478 0.20005 H -2.26315 2.2936 -0.2189 H -3.92821 0.63858 -1.0636 H -3.50339 -1.77927 -0.85228 C 0.60213 -1.10909 1.09491 H 1.23478 -0.56155 1.78287 H 0.84069 -2.16363 1.08489 C 0.09552 1.71624 0.87465 H 0.88684 1.51788 1.58945 H 0.01014 2.76254 0.60252 O 1.44809 1.19538 -0.5094 S 1.98791 -0.15487 -0.61655 O 3.25454 -0.64955 -0.18477 Add virtual bond connecting atoms O17 and C14 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4606 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.089 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.456 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3725 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3765 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3554 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.0041 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4581 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4267 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5751 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0345 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3799 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.4976 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.4819 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.6489 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.312 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.6947 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.4902 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6474 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1065 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.2422 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1303 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8567 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 118.0129 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8086 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.4994 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6919 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.2304 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.9192 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.7173 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.6186 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 121.8472 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 97.031 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.531 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 85.136 calculate D2E/DX2 analytically ! ! A27 A(16,14,17) 97.5034 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 122.7715 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.8672 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.5427 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -173.6592 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.3755 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 7.508 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1948 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8664 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9771 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0842 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9576 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -172.8606 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 172.0735 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 0.1705 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -159.0878 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -0.7676 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 28.0863 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -173.5935 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.8971 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -178.8123 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 173.8173 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -6.8921 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -25.736 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 166.4696 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 63.084 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) 162.5375 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) -5.2568 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -108.6424 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.3004 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 178.8098 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.4382 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.4516 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.2715 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.7875 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.6225 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3185 calculate D2E/DX2 analytically ! ! D35 D(3,14,17,18) -57.6506 calculate D2E/DX2 analytically ! ! D36 D(15,14,17,18) 65.6737 calculate D2E/DX2 analytically ! ! D37 D(16,14,17,18) 178.8113 calculate D2E/DX2 analytically ! ! D38 D(14,17,18,19) -102.4033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -1.605378 -1.548725 0.102634 2 6 0 -0.601596 -0.633034 0.638713 3 6 0 -0.865545 0.794400 0.526334 4 6 0 -2.094741 1.219945 -0.127756 5 6 0 -3.000288 0.324451 -0.591622 6 6 0 -2.746783 -1.094540 -0.469003 7 1 0 -1.405202 -2.614775 0.200054 8 1 0 -2.263147 2.293597 -0.218900 9 1 0 -3.928209 0.638580 -1.063601 10 1 0 -3.503387 -1.779273 -0.852282 11 6 0 0.602133 -1.109094 1.094907 12 1 0 1.234777 -0.561550 1.782874 13 1 0 0.840685 -2.163630 1.084894 14 6 0 0.095522 1.716240 0.874652 15 1 0 0.886839 1.517882 1.589449 16 1 0 0.010143 2.762536 0.602521 17 8 0 1.448090 1.195383 -0.509397 18 16 0 1.987906 -0.154871 -0.616552 19 8 0 3.254542 -0.649546 -0.184771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460633 0.000000 3 C 2.493413 1.455976 0.000000 4 C 2.821009 2.500098 1.455969 0.000000 5 C 2.436504 2.860808 2.455159 1.355395 0.000000 6 C 1.354938 2.458017 2.845672 2.428672 1.446664 7 H 1.089047 2.183003 3.467011 3.909987 3.436583 8 H 3.911455 3.472956 2.180884 1.090595 2.135377 9 H 3.397050 3.947307 3.454285 2.139018 1.087418 10 H 2.137161 3.457936 3.934792 3.391833 2.178694 11 C 2.459875 1.372483 2.469948 3.767288 4.228105 12 H 3.444445 2.164828 2.798007 4.232012 4.935484 13 H 2.706689 2.149878 3.460224 4.640671 4.873841 14 C 3.761525 2.461855 1.376504 2.459346 3.697442 15 H 4.222066 2.783124 2.173589 3.453604 4.614228 16 H 4.631065 3.450425 2.155503 2.709876 4.053755 17 O 4.150708 2.976991 2.566405 3.563412 4.533580 18 S 3.920682 2.917165 3.217062 4.335556 5.011232 19 O 4.950752 3.943120 4.423321 5.666840 6.343272 6 7 8 9 10 6 C 0.000000 7 H 2.135086 0.000000 8 H 3.431607 5.000371 0.000000 9 H 2.180142 4.306589 2.495002 0.000000 10 H 1.090051 2.491557 4.304374 2.463969 0.000000 11 C 3.696115 2.664063 4.638343 5.313899 4.593036 12 H 4.605198 3.700073 4.939072 6.016573 5.556716 13 H 4.053082 2.455704 5.585743 5.933866 4.771933 14 C 4.217178 4.633028 2.663178 4.594408 5.305946 15 H 4.925970 4.925721 3.714064 5.567453 6.008940 16 H 4.860642 5.575003 2.462211 4.774701 5.923628 17 O 4.779366 4.812681 3.881204 5.433393 5.786473 18 S 4.829289 4.269796 4.921847 5.985803 5.731365 19 O 6.024509 5.071827 6.253651 7.350070 6.884145 11 12 13 14 15 11 C 0.000000 12 H 1.083209 0.000000 13 H 1.081228 1.791409 0.000000 14 C 2.878833 2.703904 3.956370 0.000000 15 H 2.688240 2.117194 3.716213 1.084649 0.000000 16 H 3.947457 3.733967 5.018924 1.084472 1.814328 17 O 2.932584 2.896001 3.767449 2.004077 2.196398 18 S 2.400000 2.547516 2.871611 3.050551 2.979411 19 O 2.980610 2.821138 3.119488 4.086408 3.667645 16 17 18 19 16 H 0.000000 17 O 2.400005 0.000000 18 S 3.729470 1.458105 0.000000 19 O 4.773705 2.602386 1.426711 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 -1.605378 -1.548725 0.102634 2 6 0 -0.601596 -0.633034 0.638713 3 6 0 -0.865545 0.794400 0.526334 4 6 0 -2.094741 1.219945 -0.127756 5 6 0 -3.000288 0.324451 -0.591622 6 6 0 -2.746783 -1.094540 -0.469003 7 1 0 -1.405202 -2.614775 0.200054 8 1 0 -2.263147 2.293597 -0.218900 9 1 0 -3.928209 0.638580 -1.063601 10 1 0 -3.503387 -1.779273 -0.852282 11 6 0 0.602133 -1.109094 1.094907 12 1 0 1.234777 -0.561550 1.782874 13 1 0 0.840685 -2.163630 1.084894 14 6 0 0.095522 1.716240 0.874652 15 1 0 0.886839 1.517882 1.589449 16 1 0 0.010143 2.762536 0.602521 17 8 0 1.448090 1.195383 -0.509397 18 16 0 1.987906 -0.154871 -0.616552 19 8 0 3.254542 -0.649546 -0.184771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153808 0.6904281 0.5923433 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.033724829631 -2.926665599316 0.193950431087 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 -1.136851647715 -1.196260501844 1.206992926678 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 -1.635642807404 1.501198861133 0.994627393590 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 -3.958486562341 2.305362509025 -0.241423572669 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 -5.669722495281 0.613124199017 -1.118003275026 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 -5.190667634358 -2.068380205024 -0.886286946338 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 -2.655447133257 -4.941208166187 0.378047550952 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 -4.276727658603 4.334270770323 -0.413660771325 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 -7.423239022284 1.206742085609 -2.009914325499 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 -6.620442063768 -3.362337962585 -1.610579288824 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 1.137866446015 -2.095883662425 2.069074650144 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 H12 Shell 12 S 6 bf 33 - 33 2.333390408291 -1.061175529122 3.369143868606 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 H13 Shell 13 S 6 bf 34 - 34 1.588664273782 -4.088667926994 2.050152822375 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 C14 Shell 14 SP 6 bf 35 - 38 0.180510723449 3.243223889484 1.652853020745 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 H15 Shell 15 S 6 bf 39 - 39 1.675883115045 2.868381502656 3.003623591353 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 0.019167915691 5.220436793189 1.138599958476 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 O17 Shell 17 SP 6 bf 41 - 44 2.736493759945 2.258946650295 -0.962620543749 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 S18 Shell 18 SPD 6 bf 45 - 53 3.756598007567 -0.292663681317 -1.165114147519 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 O19 Shell 19 SP 6 bf 54 - 57 6.150193101008 -1.227464101061 -0.349166308135 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 337.4465407572 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) = -0.355643844551E-02 A.U. after 22 cycles NFock= 21 Conv=0.70D-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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=6.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=9.00D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.08D-07 Max=6.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.65D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.45D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.15D-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 -- -1.17044 -1.10102 -1.08271 -1.01656 -0.99018 Alpha occ. eigenvalues -- -0.90389 -0.84754 -0.77475 -0.75054 -0.71700 Alpha occ. eigenvalues -- -0.63540 -0.61215 -0.59179 -0.56564 -0.54695 Alpha occ. eigenvalues -- -0.54128 -0.52938 -0.51826 -0.51245 -0.49643 Alpha occ. eigenvalues -- -0.48085 -0.45682 -0.44754 -0.43496 -0.42974 Alpha occ. eigenvalues -- -0.39924 -0.37764 -0.34508 -0.31037 Alpha virt. eigenvalues -- -0.03519 -0.01741 0.02052 0.03128 0.04157 Alpha virt. eigenvalues -- 0.08922 0.10003 0.14102 0.14235 0.15922 Alpha virt. eigenvalues -- 0.16793 0.18102 0.18663 0.19131 0.20456 Alpha virt. eigenvalues -- 0.20632 0.20965 0.21163 0.21436 0.22156 Alpha virt. eigenvalues -- 0.22336 0.22478 0.23718 0.27474 0.28433 Alpha virt. eigenvalues -- 0.28987 0.29585 0.32664 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17044 -1.10102 -1.08271 -1.01656 -0.99018 1 1 C 1S 0.01754 0.29505 -0.18404 0.15807 -0.36674 2 1PX 0.00926 -0.00408 0.02416 -0.15964 -0.05046 3 1PY 0.00751 0.10725 -0.05866 0.02061 -0.01226 4 1PZ 0.00306 -0.00228 0.01007 -0.07881 -0.02454 5 2 C 1S 0.06078 0.37303 -0.14772 -0.26404 -0.32810 6 1PX 0.02721 -0.03614 0.05415 -0.15110 -0.04121 7 1PY 0.00750 0.04754 -0.00045 -0.07100 0.18921 8 1PZ -0.00135 -0.03209 0.02127 -0.06493 -0.00468 9 3 C 1S 0.04330 0.37669 -0.13325 -0.29996 0.26651 10 1PX 0.02028 -0.00885 0.05722 -0.17290 -0.04873 11 1PY -0.01097 -0.05474 0.03376 -0.02660 0.20912 12 1PZ 0.00159 -0.02357 0.01864 -0.07364 -0.03525 13 4 C 1S 0.01053 0.29777 -0.17769 0.12030 0.39349 14 1PX 0.00651 0.03365 0.00595 -0.14332 0.02147 15 1PY -0.00444 -0.09712 0.06349 -0.08588 0.00351 16 1PZ 0.00225 0.01588 0.00057 -0.07157 0.01117 17 5 C 1S 0.00563 0.26643 -0.19083 0.35328 0.20143 18 1PX 0.00408 0.09476 -0.05657 0.03542 0.05585 19 1PY -0.00083 -0.02150 0.01841 -0.06350 0.12945 20 1PZ 0.00172 0.04774 -0.02932 0.01810 0.02903 21 6 C 1S 0.00671 0.27140 -0.19595 0.37676 -0.14083 22 1PX 0.00463 0.07959 -0.04683 0.01871 -0.09286 23 1PY 0.00183 0.05795 -0.03858 0.06045 0.10555 24 1PZ 0.00199 0.03995 -0.02421 0.00987 -0.04583 25 7 H 1S 0.00665 0.08976 -0.05655 0.04270 -0.16913 26 8 H 1S 0.00295 0.09297 -0.05366 0.02469 0.18149 27 9 H 1S 0.00086 0.07538 -0.05798 0.13427 0.08135 28 10 H 1S 0.00115 0.07790 -0.06043 0.14542 -0.05757 29 11 C 1S 0.08307 0.17225 -0.04784 -0.29107 -0.31345 30 1PX 0.01460 -0.08814 0.03023 0.06913 0.10634 31 1PY 0.02670 0.04838 0.00254 -0.06654 0.00897 32 1PZ -0.02407 -0.03415 0.00882 0.01691 0.04108 33 12 H 1S 0.05107 0.06317 -0.01196 -0.13361 -0.09765 34 13 H 1S 0.02993 0.05234 -0.02352 -0.09702 -0.14000 35 14 C 1S 0.03793 0.20582 -0.01230 -0.36146 0.29173 36 1PX 0.00873 -0.05314 0.04603 0.05302 -0.08721 37 1PY -0.02396 -0.07818 0.00612 0.08577 -0.00935 38 1PZ -0.00523 -0.03064 -0.00649 0.00473 -0.03594 39 15 H 1S 0.02995 0.08166 0.01050 -0.15904 0.08869 40 16 H 1S 0.00869 0.06939 -0.00437 -0.12824 0.13963 41 17 O 1S 0.39467 0.24297 0.57902 0.14559 0.03242 42 1PX 0.10520 -0.01470 0.05200 0.07042 -0.02198 43 1PY -0.20907 -0.06612 -0.16970 -0.05207 0.01771 44 1PZ 0.00878 0.01549 -0.01422 -0.05394 0.01965 45 18 S 1S 0.62241 -0.02161 0.05081 0.03785 -0.00979 46 1PX 0.15891 -0.18088 -0.26845 0.00406 0.03738 47 1PY 0.11378 0.12985 0.30861 0.08928 0.01627 48 1PZ 0.12534 -0.01012 -0.04353 -0.04284 -0.01232 49 1D 0 -0.05507 0.00163 -0.01140 -0.01099 -0.00259 50 1D+1 0.02867 -0.01881 -0.02632 0.00227 0.00437 51 1D-1 -0.00790 0.00943 0.01676 0.00118 0.00206 52 1D+2 0.00767 -0.03115 -0.06781 -0.01786 0.00375 53 1D-2 -0.07635 0.00419 -0.00942 -0.01042 -0.00575 54 19 O 1S 0.48929 -0.28412 -0.46142 -0.03920 0.04955 55 1PX -0.23904 0.08326 0.12411 0.01060 -0.00355 56 1PY 0.12002 -0.02705 -0.02232 0.01166 0.00926 57 1PZ -0.06789 0.03634 0.04739 -0.00838 -0.00825 6 7 8 9 10 O O O O O Eigenvalues -- -0.90389 -0.84754 -0.77475 -0.75054 -0.71700 1 1 C 1S 0.26593 -0.21135 -0.29913 -0.01971 0.13341 2 1PX -0.18170 -0.11190 -0.03096 -0.14992 0.20591 3 1PY -0.02921 -0.04713 0.19674 -0.05634 0.03290 4 1PZ -0.08985 -0.06178 -0.01116 -0.08319 0.10218 5 2 C 1S -0.15964 -0.15820 0.18664 -0.16682 0.14129 6 1PX -0.14322 0.23992 -0.01176 0.05175 -0.11372 7 1PY 0.04265 -0.04443 0.32364 0.06353 -0.11374 8 1PZ -0.05895 0.10712 0.00609 0.00230 -0.07525 9 3 C 1S 0.09142 -0.21085 0.23565 0.11231 -0.16885 10 1PX 0.15022 0.18191 0.09564 -0.07524 0.12695 11 1PY 0.13232 0.10029 -0.27680 0.10808 -0.07066 12 1PZ 0.06517 0.08359 0.05793 -0.02743 0.07225 13 4 C 1S -0.29900 -0.16523 -0.27995 0.08654 -0.11152 14 1PX 0.13736 -0.16506 0.07073 0.13359 -0.20938 15 1PY 0.04384 -0.01896 -0.18618 0.06528 -0.06059 16 1PZ 0.06752 -0.08922 0.03947 0.07251 -0.10857 17 5 C 1S -0.24205 0.31856 0.08990 -0.15490 0.20050 18 1PX -0.04289 -0.12928 -0.06709 0.04873 -0.07498 19 1PY -0.20949 -0.12519 -0.23010 -0.04936 0.11629 20 1PZ -0.02337 -0.06819 -0.03355 0.02520 -0.03889 21 6 C 1S 0.31595 0.25581 0.11514 0.12820 -0.20381 22 1PX 0.07774 -0.18179 -0.14349 0.00454 0.05687 23 1PY -0.16077 0.09889 0.16765 -0.11938 0.13250 24 1PZ 0.03858 -0.09346 -0.07034 -0.00056 0.02845 25 7 H 1S 0.11145 -0.08106 -0.25465 0.00316 0.06952 26 8 H 1S -0.12394 -0.06398 -0.24652 0.06185 -0.06237 27 9 H 1S -0.11602 0.20296 0.04458 -0.11007 0.16158 28 10 H 1S 0.16001 0.17150 0.06373 0.10111 -0.17526 29 11 C 1S -0.32147 0.33671 -0.16505 0.09826 -0.24756 30 1PX 0.04155 0.08772 -0.06399 0.15497 -0.12842 31 1PY -0.00209 0.00651 0.15692 -0.00299 0.03386 32 1PZ 0.01265 0.05244 -0.02819 0.01531 -0.11272 33 12 H 1S -0.12580 0.21357 -0.07115 0.10321 -0.18452 34 13 H 1S -0.14152 0.16266 -0.17441 0.06989 -0.15462 35 14 C 1S 0.38290 0.25364 -0.15230 -0.07600 0.21870 36 1PX -0.01072 0.10306 -0.04557 -0.13811 0.12520 37 1PY 0.00596 0.03893 -0.18530 -0.04266 0.09329 38 1PZ 0.00112 0.05601 0.00174 -0.00215 0.10925 39 15 H 1S 0.16608 0.18605 -0.07721 -0.08735 0.18384 40 16 H 1S 0.17775 0.12474 -0.17672 -0.05710 0.13553 41 17 O 1S 0.05103 -0.03839 -0.06983 -0.43044 -0.26738 42 1PX -0.04102 -0.05014 0.01776 0.09731 0.04960 43 1PY 0.04233 0.02353 -0.05811 -0.25920 -0.13813 44 1PZ 0.04315 0.07273 -0.02778 -0.05417 0.02197 45 18 S 1S -0.04122 0.00749 0.03970 0.43648 0.28336 46 1PX 0.04134 -0.04141 -0.00330 -0.07473 -0.00191 47 1PY 0.01326 -0.04924 0.01479 -0.03125 -0.00090 48 1PZ -0.01171 0.06425 -0.02100 -0.00764 -0.03834 49 1D 0 -0.00203 0.01102 -0.00307 0.00743 0.00032 50 1D+1 0.00436 -0.00648 0.00018 -0.00647 -0.00159 51 1D-1 0.00407 0.00184 0.00014 -0.00295 0.00669 52 1D+2 0.00669 0.00542 0.00048 -0.00956 0.00303 53 1D-2 -0.00512 0.00898 -0.00374 0.00730 0.00234 54 19 O 1S 0.06888 -0.03688 -0.02259 -0.43086 -0.26506 55 1PX 0.00693 -0.01446 -0.00757 -0.19906 -0.14085 56 1PY 0.00708 -0.01323 0.01043 0.05840 0.06628 57 1PZ -0.00739 0.02444 -0.01358 -0.05165 -0.07031 11 12 13 14 15 O O O O O Eigenvalues -- -0.63540 -0.61215 -0.59179 -0.56564 -0.54695 1 1 C 1S -0.01088 0.07990 0.17732 0.00461 0.00413 2 1PX -0.11957 -0.20713 0.05877 -0.08402 0.00089 3 1PY 0.25382 -0.17611 -0.20581 -0.01279 -0.09274 4 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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 1D-1 0.04524 52 1D+2 0.00000 0.09520 53 1D-2 0.00000 0.00000 0.20533 54 19 O 1S 0.00000 0.00000 0.00000 1.87454 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49274 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 1.62048 57 1PZ 0.00000 1.63706 Gross orbital populations: 1 1 1 C 1S 1.11332 2 1PX 1.01280 3 1PY 1.07867 4 1PZ 1.05574 5 2 C 1S 1.08729 6 1PX 0.90561 7 1PY 0.92785 8 1PZ 0.87245 9 3 C 1S 1.08663 10 1PX 0.99738 11 1PY 0.98107 12 1PZ 1.09640 13 4 C 1S 1.10912 14 1PX 0.96006 15 1PY 1.05431 16 1PZ 0.94101 17 5 C 1S 1.10516 18 1PX 1.06660 19 1PY 0.98927 20 1PZ 1.06482 21 6 C 1S 1.10796 22 1PX 1.00087 23 1PY 0.99939 24 1PZ 0.94705 25 7 H 1S 0.84003 26 8 H 1S 0.85832 27 9 H 1S 0.84603 28 10 H 1S 0.85958 29 11 C 1S 1.12768 30 1PX 1.08599 31 1PY 1.17132 32 1PZ 1.16255 33 12 H 1S 0.82396 34 13 H 1S 0.82485 35 14 C 1S 1.13793 36 1PX 0.95202 37 1PY 1.06818 38 1PZ 0.91012 39 15 H 1S 0.85555 40 16 H 1S 0.85324 41 17 O 1S 1.88487 42 1PX 1.61476 43 1PY 1.50727 44 1PZ 1.62129 45 18 S 1S 1.88316 46 1PX 0.80082 47 1PY 0.82675 48 1PZ 0.82577 49 1D 0 0.07420 50 1D+1 0.05234 51 1D-1 0.04524 52 1D+2 0.09520 53 1D-2 0.20533 54 19 O 1S 1.87454 55 1PX 1.49274 56 1PY 1.62048 57 1PZ 1.63706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.260531 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.793200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.064502 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.225848 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055272 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 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0.840034 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858315 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846033 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859581 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.547545 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823957 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824846 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.068247 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855555 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853236 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628190 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808804 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 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.624825 Mulliken charges: 1 1 C -0.260531 2 C 0.206800 3 C -0.161482 4 C -0.064502 5 C -0.225848 6 C -0.055272 7 H 0.159966 8 H 0.141685 9 H 0.153967 10 H 0.140419 11 C -0.547545 12 H 0.176043 13 H 0.175154 14 C -0.068247 15 H 0.144445 16 H 0.146764 17 O -0.628190 18 S 1.191196 19 O -0.624825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100565 2 C 0.206800 3 C -0.161482 4 C 0.077183 5 C -0.071881 6 C 0.085147 11 C -0.196348 14 C 0.222963 17 O -0.628190 18 S 1.191196 19 O -0.624825 APT charges: 1 1 C -0.260531 2 C 0.206800 3 C -0.161482 4 C -0.064502 5 C -0.225848 6 C -0.055272 7 H 0.159966 8 H 0.141685 9 H 0.153967 10 H 0.140419 11 C -0.547545 12 H 0.176043 13 H 0.175154 14 C -0.068247 15 H 0.144445 16 H 0.146764 17 O -0.628190 18 S 1.191196 19 O -0.624825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100565 2 C 0.206800 3 C -0.161482 4 C 0.077183 5 C -0.071881 6 C 0.085147 11 C -0.196348 14 C 0.222963 17 O -0.628190 18 S 1.191196 19 O -0.624825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4851 Y= 0.7156 Z= -0.5253 Tot= 2.6389 N-N= 3.374465407572D+02 E-N=-6.034142790093D+02 KE=-3.431270664581D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170441 -0.901241 2 O -1.101021 -1.064468 3 O -1.082706 -0.910186 4 O -1.016556 -1.013783 5 O -0.990183 -1.003139 6 O -0.903892 -0.908366 7 O -0.847538 -0.860546 8 O -0.774750 -0.776512 9 O -0.750541 -0.651195 10 O -0.716999 -0.690038 11 O -0.635401 -0.620695 12 O -0.612151 -0.578206 13 O -0.591792 -0.608620 14 O -0.565644 -0.452012 15 O -0.546946 -0.407700 16 O -0.541284 -0.436355 17 O -0.529382 -0.525355 18 O -0.518256 -0.431612 19 O -0.512449 -0.528424 20 O -0.496428 -0.472650 21 O -0.480852 -0.444238 22 O -0.456818 -0.436914 23 O -0.447544 -0.340470 24 O -0.434964 -0.429342 25 O -0.429741 -0.288466 26 O -0.399238 -0.383935 27 O -0.377641 -0.365196 28 O -0.345079 -0.287795 29 O -0.310366 -0.338895 30 V -0.035186 -0.290383 31 V -0.017413 -0.168643 32 V 0.020521 -0.145129 33 V 0.031282 -0.252948 34 V 0.041574 -0.205039 35 V 0.089223 -0.177137 36 V 0.100029 -0.099128 37 V 0.141024 -0.213580 38 V 0.142353 -0.210124 39 V 0.159215 -0.224025 40 V 0.167928 -0.197465 41 V 0.181015 -0.222618 42 V 0.186633 -0.204999 43 V 0.191313 -0.215192 44 V 0.204560 -0.220711 45 V 0.206317 -0.235839 46 V 0.209650 -0.256874 47 V 0.211634 -0.242038 48 V 0.214356 -0.238729 49 V 0.221564 -0.221211 50 V 0.223361 -0.212012 51 V 0.224778 -0.223829 52 V 0.237181 -0.256630 53 V 0.274744 -0.062977 54 V 0.284332 -0.119560 55 V 0.289875 -0.096885 56 V 0.295855 -0.102110 57 V 0.326640 -0.035584 Total kinetic energy from orbitals=-3.431270664581D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.828 -15.567 106.929 17.345 -1.705 38.736 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 0.000003254 -0.000001625 0.000004710 2 6 0.000055410 -0.000018225 0.000017912 3 6 -0.000010152 -0.000013463 -0.000008118 4 6 0.000004730 0.000031444 -0.000001976 5 6 -0.000003907 -0.000034112 -0.000004799 6 6 -0.000010994 0.000037139 -0.000002913 7 1 0.000005574 -0.000002285 -0.000010488 8 1 -0.000001865 -0.000017803 0.000009588 9 1 0.000003707 0.000004122 0.000001430 10 1 -0.000002322 -0.000009188 -0.000000466 11 6 0.002509478 0.001763062 -0.003134265 12 1 0.000003653 0.000008454 -0.000001818 13 1 -0.000003021 -0.000010010 -0.000005286 14 6 0.000481163 -0.000156747 -0.000522728 15 1 0.000018733 -0.000015853 -0.000003010 16 1 -0.000003448 0.000002076 0.000000364 17 8 -0.000494262 0.000210817 0.000523727 18 16 -0.002608987 -0.001758547 0.003112669 19 8 0.000053254 -0.000019260 0.000025469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134265 RMS 0.000836902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012081169 RMS 0.002415088 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08268 0.00701 0.00843 0.00903 0.01118 Eigenvalues --- 0.01644 0.01983 0.02270 0.02291 0.02451 Eigenvalues --- 0.02536 0.02796 0.03045 0.03272 0.04310 Eigenvalues --- 0.04947 0.06417 0.07037 0.07884 0.08445 Eigenvalues --- 0.10270 0.10707 0.10924 0.10957 0.11179 Eigenvalues --- 0.11213 0.14184 0.14844 0.15028 0.16480 Eigenvalues --- 0.19966 0.23684 0.25814 0.26250 0.26373 Eigenvalues --- 0.26662 0.27392 0.27503 0.27952 0.28059 Eigenvalues --- 0.29298 0.40533 0.41572 0.42466 0.45486 Eigenvalues --- 0.49597 0.61795 0.63772 0.66946 0.70757 Eigenvalues --- 0.85561 Eigenvectors required to have negative eigenvalues: R17 D15 D13 R18 D21 1 0.71291 -0.30714 -0.25879 -0.21322 0.18623 A29 R5 D24 R7 D23 1 0.16311 -0.15656 0.14081 -0.14004 0.13605 RFO step: Lambda0=9.223553807D-04 Lambda=-1.29612864D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02737109 RMS(Int)= 0.00037206 Iteration 2 RMS(Cart)= 0.00052210 RMS(Int)= 0.00016184 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76020 -0.00019 0.00000 0.00094 0.00094 2.76114 R2 2.56046 0.00034 0.00000 -0.00134 -0.00134 2.55912 R3 2.05800 0.00000 0.00000 0.00042 0.00042 2.05842 R4 2.75140 -0.00203 0.00000 0.00648 0.00648 2.75787 R5 2.59362 0.00055 0.00000 -0.00096 -0.00096 2.59265 R6 2.75138 -0.00032 0.00000 0.00555 0.00555 2.75693 R7 2.60122 -0.00215 0.00000 -0.01189 -0.01189 2.58933 R8 2.56133 0.00024 0.00000 -0.00245 -0.00245 2.55888 R9 2.06092 -0.00002 0.00000 0.00009 0.00009 2.06102 R10 2.73380 0.00052 0.00000 0.00260 0.00260 2.73639 R11 2.05492 0.00000 0.00000 0.00050 0.00050 2.05543 R12 2.05990 0.00001 0.00000 0.00021 0.00021 2.06011 R13 2.04697 0.00001 0.00000 0.00365 0.00365 2.05062 R14 2.04322 0.00001 0.00000 0.00253 0.00253 2.04576 R15 2.04969 0.00001 0.00000 -0.00174 -0.00174 2.04795 R16 2.04936 0.00000 0.00000 -0.00165 -0.00165 2.04770 R17 3.78716 -0.00418 0.00000 0.13780 0.13780 3.92496 R18 2.75542 0.00047 0.00000 -0.00844 -0.00844 2.74698 R19 2.69609 0.00006 0.00000 0.00246 0.00246 2.69855 A1 2.12189 -0.00061 0.00000 0.00070 0.00070 2.12259 A2 2.04264 0.00030 0.00000 -0.00065 -0.00065 2.04199 A3 2.11848 0.00032 0.00000 -0.00004 -0.00004 2.11844 A4 2.05072 0.00031 0.00000 0.00026 0.00026 2.05098 A5 2.10281 0.00223 0.00000 -0.00007 -0.00008 2.10273 A6 2.12317 -0.00269 0.00000 -0.00049 -0.00050 2.12268 A7 2.06493 0.00104 0.00000 -0.00285 -0.00285 2.06208 A8 2.10652 -0.00581 0.00000 0.00394 0.00393 2.11045 A9 2.10295 0.00462 0.00000 -0.00037 -0.00038 2.10257 A10 2.12315 -0.00087 0.00000 0.00080 0.00080 2.12395 A11 2.04389 0.00044 0.00000 -0.00202 -0.00202 2.04188 A12 2.11607 0.00043 0.00000 0.00122 0.00122 2.11730 A13 2.09667 0.00000 0.00000 0.00092 0.00092 2.09758 A14 2.12680 -0.00001 0.00000 0.00041 0.00041 2.12721 A15 2.05971 0.00000 0.00000 -0.00133 -0.00133 2.05839 A16 2.10851 0.00010 0.00000 0.00023 0.00023 2.10874 A17 2.12056 -0.00006 0.00000 0.00058 0.00058 2.12115 A18 2.05411 -0.00004 0.00000 -0.00081 -0.00081 2.05330 A19 2.15078 0.00000 0.00000 -0.00420 -0.00428 2.14649 A20 2.12789 -0.00001 0.00000 -0.00144 -0.00152 2.12637 A21 1.94984 0.00001 0.00000 -0.00178 -0.00187 1.94797 A22 2.15755 -0.00053 0.00000 0.00764 0.00665 2.16421 A23 2.12663 0.00129 0.00000 0.00496 0.00465 2.13129 A24 1.69351 -0.00940 0.00000 -0.02317 -0.02299 1.67052 A25 1.98149 -0.00022 0.00000 -0.00240 -0.00262 1.97887 A26 1.48590 0.00017 0.00000 -0.05028 -0.05014 1.43576 A27 1.70176 0.00731 0.00000 0.02331 0.02336 1.72511 A28 2.14277 -0.01208 0.00000 -0.01402 -0.01402 2.12875 A29 2.24916 -0.00001 0.00000 -0.00249 -0.00249 2.24667 D1 -0.00947 0.00026 0.00000 0.00011 0.00011 -0.00936 D2 -3.03092 0.00187 0.00000 0.00296 0.00296 -3.02796 D3 -3.13069 -0.00016 0.00000 -0.00067 -0.00067 -3.13137 D4 0.13104 0.00145 0.00000 0.00218 0.00218 0.13322 D5 0.02085 0.00047 0.00000 -0.00058 -0.00058 0.02028 D6 -3.12181 -0.00009 0.00000 -0.00047 -0.00047 -3.12228 D7 3.14119 0.00091 0.00000 0.00023 0.00023 3.14142 D8 -0.00147 0.00035 0.00000 0.00034 0.00034 -0.00113 D9 -0.01671 -0.00109 0.00000 0.00131 0.00131 -0.01540 D10 -3.01699 -0.00029 0.00000 -0.00437 -0.00437 -3.02136 D11 3.00325 -0.00236 0.00000 -0.00154 -0.00155 3.00170 D12 0.00298 -0.00155 0.00000 -0.00723 -0.00723 -0.00426 D13 -2.77661 -0.00073 0.00000 0.00579 0.00578 -2.77083 D14 -0.01340 -0.00072 0.00000 -0.01931 -0.01930 -0.03269 D15 0.49020 0.00072 0.00000 0.00871 0.00870 0.49889 D16 -3.02978 0.00073 0.00000 -0.01639 -0.01638 -3.04616 D17 0.03311 0.00124 0.00000 -0.00234 -0.00234 0.03077 D18 -3.12086 0.00082 0.00000 -0.00147 -0.00147 -3.12233 D19 3.03368 -0.00044 0.00000 0.00369 0.00368 3.03737 D20 -0.12029 -0.00086 0.00000 0.00456 0.00455 -0.11574 D21 -0.44918 -0.00045 0.00000 0.05160 0.05168 -0.39750 D22 2.90544 -0.00362 0.00000 -0.00948 -0.00951 2.89593 D23 1.10102 -0.00653 0.00000 -0.02355 -0.02359 1.07744 D24 2.83682 0.00068 0.00000 0.04598 0.04605 2.88287 D25 -0.09175 -0.00249 0.00000 -0.01510 -0.01514 -0.10689 D26 -1.89617 -0.00540 0.00000 -0.02917 -0.02921 -1.92538 D27 -0.02270 -0.00050 0.00000 0.00185 0.00185 -0.02085 D28 3.12082 -0.00040 0.00000 0.00196 0.00196 3.12278 D29 3.13179 -0.00006 0.00000 0.00097 0.00096 3.13275 D30 -0.00788 0.00004 0.00000 0.00108 0.00108 -0.00680 D31 -0.00474 -0.00036 0.00000 -0.00040 -0.00040 -0.00514 D32 3.13788 0.00018 0.00000 -0.00050 -0.00050 3.13738 D33 3.13500 -0.00046 0.00000 -0.00051 -0.00051 3.13449 D34 -0.00556 0.00008 0.00000 -0.00061 -0.00061 -0.00617 D35 -1.00619 0.00064 0.00000 0.01256 0.01190 -0.99430 D36 1.14622 0.00032 0.00000 0.01613 0.01690 1.16312 D37 3.12085 -0.00016 0.00000 0.00749 0.00739 3.12823 D38 -1.78728 0.00001 0.00000 -0.02748 -0.02748 -1.81476 Item Value Threshold Converged? Maximum Force 0.012081 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.120000 0.001800 NO RMS Displacement 0.027603 0.001200 NO Predicted change in Energy=-1.953177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592012 -1.541758 0.091831 2 6 0 -0.595391 -0.621382 0.634568 3 6 0 -0.871989 0.808001 0.533482 4 6 0 -2.109470 1.225250 -0.116862 5 6 0 -3.004765 0.324677 -0.586972 6 6 0 -2.737309 -1.094070 -0.475445 7 1 0 -1.381657 -2.606835 0.180532 8 1 0 -2.288369 2.298013 -0.198582 9 1 0 -3.936245 0.632238 -1.056874 10 1 0 -3.488096 -1.782423 -0.863966 11 6 0 0.613549 -1.090151 1.082929 12 1 0 1.238266 -0.541284 1.780072 13 1 0 0.854243 -2.145610 1.077616 14 6 0 0.072035 1.734782 0.890393 15 1 0 0.891997 1.533841 1.569920 16 1 0 -0.016576 2.780545 0.620744 17 8 0 1.475323 1.157230 -0.527751 18 16 0 1.979905 -0.204041 -0.601252 19 8 0 3.242923 -0.713047 -0.171236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461133 0.000000 3 C 2.496970 1.459404 0.000000 4 C 2.822703 2.503424 1.458904 0.000000 5 C 2.437257 2.862213 2.457183 1.354101 0.000000 6 C 1.354228 2.458328 2.848724 2.429405 1.448037 7 H 1.089268 2.183206 3.470654 3.911909 3.437630 8 H 3.913195 3.476086 2.182243 1.090643 2.134977 9 H 3.397236 3.948904 3.456847 2.138316 1.087685 10 H 2.136960 3.458520 3.937915 3.391883 2.179496 11 C 2.459822 1.371973 2.472185 3.770333 4.228770 12 H 3.444065 2.163538 2.797809 4.233951 4.935189 13 H 2.705655 2.149652 3.464069 4.644682 4.874947 14 C 3.760647 2.462196 1.370215 2.456246 3.692925 15 H 4.220706 2.780682 2.170874 3.456771 4.615085 16 H 4.630773 3.450844 2.151808 2.709836 4.052054 17 O 4.132428 2.966867 2.599626 3.608905 4.557174 18 S 3.876653 2.886793 3.231896 4.358955 5.012652 19 O 4.912490 3.923057 4.443278 5.692808 6.346913 6 7 8 9 10 6 C 0.000000 7 H 2.134610 0.000000 8 H 3.432845 5.002338 0.000000 9 H 2.180744 4.306819 2.495389 0.000000 10 H 1.090165 2.491529 4.304886 2.463461 0.000000 11 C 3.695510 2.663737 4.641450 5.314697 4.592725 12 H 4.604143 3.699868 4.941036 6.016725 5.556065 13 H 4.051787 2.452903 5.590212 5.934750 4.770487 14 C 4.214300 4.633223 2.659812 4.590616 5.303115 15 H 4.925576 4.923931 3.718371 5.569996 6.008878 16 H 4.859698 5.575043 2.462758 4.774247 5.922541 17 O 4.776752 4.778304 3.946532 5.462660 5.778419 18 S 4.802092 4.205319 4.963927 5.992310 5.697310 19 O 6.000075 5.009681 6.297811 7.357622 6.850551 11 12 13 14 15 11 C 0.000000 12 H 1.085143 0.000000 13 H 1.082568 1.792981 0.000000 14 C 2.882803 2.707785 3.962870 0.000000 15 H 2.683287 2.114287 3.712432 1.083731 0.000000 16 H 3.948793 3.735401 5.023352 1.083598 1.811273 17 O 2.896147 2.875272 3.724472 2.076997 2.209600 18 S 2.342773 2.516836 2.802749 3.102258 2.986263 19 O 2.937473 2.802811 3.052484 4.144087 3.688765 16 17 18 19 16 H 0.000000 17 O 2.485952 0.000000 18 S 3.793015 1.453638 0.000000 19 O 4.843217 2.597970 1.428011 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 -1.563719 -1.555417 0.125045 2 6 0 -0.582899 -0.605980 0.646075 3 6 0 -0.885105 0.815746 0.514825 4 6 0 -2.130770 1.196810 -0.142071 5 6 0 -3.010528 0.270534 -0.591101 6 6 0 -2.717639 -1.140497 -0.449623 7 1 0 -1.334264 -2.614425 0.236213 8 1 0 -2.328901 2.264211 -0.246481 9 1 0 -3.948025 0.551283 -1.065799 10 1 0 -3.456581 -1.850308 -0.821903 11 6 0 0.634858 -1.043396 1.102193 12 1 0 1.250686 -0.468627 1.786249 13 1 0 0.894340 -2.094271 1.119106 14 6 0 0.042744 1.766652 0.850030 15 1 0 0.867139 1.595004 1.532218 16 1 0 -0.064902 2.804632 0.558149 17 8 0 1.454070 1.183824 -0.557943 18 16 0 1.982756 -0.169510 -0.603116 19 8 0 3.255274 -0.646579 -0.164574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140062 0.6914437 0.5923771 Standard basis: VSTO-6G (5D, 7F) 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 337.3950754979 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013295 -0.000043 -0.005464 Ang= 1.65 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) = -0.372390799123E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 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 0.000138993 0.000037087 0.000106857 2 6 -0.000482109 0.000175937 -0.000046505 3 6 -0.000584410 -0.000560719 -0.000285525 4 6 0.000164052 0.000016235 0.000151408 5 6 -0.000061065 -0.000167984 -0.000031794 6 6 -0.000090005 0.000129705 -0.000044323 7 1 -0.000002602 0.000001821 -0.000001974 8 1 -0.000001362 -0.000002368 -0.000001682 9 1 0.000006240 0.000000466 -0.000003274 10 1 0.000002198 -0.000001157 -0.000000851 11 6 0.000358595 -0.000007702 -0.000068694 12 1 -0.000078568 -0.000017352 0.000186543 13 1 -0.000072782 -0.000093528 0.000121611 14 6 0.000711056 0.000117850 -0.000333930 15 1 0.000066968 0.000017195 0.000090046 16 1 -0.000120096 0.000169354 0.000175977 17 8 -0.000202268 0.000663566 0.000200149 18 16 0.000155756 -0.000464989 -0.000240168 19 8 0.000091409 -0.000013415 0.000026128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711056 RMS 0.000225375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794039 RMS 0.000178612 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08318 0.00700 0.00838 0.00902 0.01118 Eigenvalues --- 0.01657 0.01953 0.02275 0.02286 0.02462 Eigenvalues --- 0.02600 0.02784 0.03047 0.03262 0.04311 Eigenvalues --- 0.04948 0.06415 0.07037 0.07885 0.08449 Eigenvalues --- 0.10272 0.10712 0.10940 0.10992 0.11187 Eigenvalues --- 0.11214 0.14183 0.14844 0.15028 0.16480 Eigenvalues --- 0.19977 0.23697 0.25815 0.26250 0.26373 Eigenvalues --- 0.26661 0.27393 0.27503 0.27954 0.28059 Eigenvalues --- 0.29282 0.40532 0.41577 0.42470 0.45486 Eigenvalues --- 0.49627 0.61836 0.63772 0.66962 0.70762 Eigenvalues --- 0.85877 Eigenvectors required to have negative eigenvalues: R17 D15 D13 R18 D21 1 0.71274 -0.30642 -0.25664 -0.21071 0.18872 A29 R5 D24 D23 R7 1 0.16230 -0.15582 0.14100 0.13938 -0.13733 RFO step: Lambda0=2.514373707D-07 Lambda=-9.42649020D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285008 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76114 -0.00010 0.00000 -0.00011 -0.00011 2.76103 R2 2.55912 0.00007 0.00000 0.00009 0.00009 2.55921 R3 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05838 R4 2.75787 -0.00011 0.00000 -0.00018 -0.00018 2.75770 R5 2.59265 0.00030 0.00000 -0.00014 -0.00014 2.59251 R6 2.75693 -0.00012 0.00000 -0.00047 -0.00047 2.75646 R7 2.58933 0.00079 0.00000 0.00080 0.00080 2.59013 R8 2.55888 0.00009 0.00000 0.00019 0.00019 2.55907 R9 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R10 2.73639 -0.00014 0.00000 -0.00012 -0.00012 2.73628 R11 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 2.05062 0.00007 0.00000 -0.00013 -0.00013 2.05050 R14 2.04576 0.00007 0.00000 0.00006 0.00006 2.04581 R15 2.04795 0.00010 0.00000 0.00042 0.00042 2.04838 R16 2.04770 0.00013 0.00000 0.00034 0.00034 2.04804 R17 3.92496 -0.00001 0.00000 -0.00155 -0.00155 3.92340 R18 2.74698 0.00054 0.00000 0.00080 0.00080 2.74777 R19 2.69855 0.00009 0.00000 -0.00024 -0.00024 2.69830 A1 2.12259 0.00002 0.00000 -0.00013 -0.00013 2.12246 A2 2.04199 0.00000 0.00000 0.00012 0.00012 2.04210 A3 2.11844 -0.00001 0.00000 0.00001 0.00001 2.11845 A4 2.05098 0.00002 0.00000 -0.00002 -0.00002 2.05096 A5 2.10273 -0.00006 0.00000 0.00039 0.00039 2.10312 A6 2.12268 0.00005 0.00000 -0.00025 -0.00025 2.12243 A7 2.06208 -0.00001 0.00000 0.00027 0.00027 2.06235 A8 2.11045 0.00019 0.00000 -0.00043 -0.00043 2.11003 A9 2.10257 -0.00016 0.00000 0.00045 0.00045 2.10303 A10 2.12395 0.00003 0.00000 -0.00014 -0.00014 2.12381 A11 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04207 A12 2.11730 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A13 2.09758 -0.00003 0.00000 -0.00001 -0.00001 2.09757 A14 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A15 2.05839 0.00002 0.00000 0.00006 0.00006 2.05845 A16 2.10874 -0.00003 0.00000 0.00006 0.00006 2.10880 A17 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A18 2.05330 0.00002 0.00000 0.00002 0.00002 2.05332 A19 2.14649 -0.00007 0.00000 0.00006 0.00006 2.14656 A20 2.12637 -0.00005 0.00000 -0.00009 -0.00009 2.12628 A21 1.94797 0.00003 0.00000 -0.00001 -0.00001 1.94795 A22 2.16421 0.00002 0.00000 0.00003 0.00003 2.16423 A23 2.13129 -0.00005 0.00000 0.00015 0.00014 2.13143 A24 1.67052 0.00063 0.00000 0.00269 0.00268 1.67320 A25 1.97887 -0.00002 0.00000 -0.00079 -0.00079 1.97808 A26 1.43576 -0.00003 0.00000 -0.00164 -0.00163 1.43413 A27 1.72511 -0.00034 0.00000 0.00302 0.00302 1.72813 A28 2.12875 0.00054 0.00000 -0.00074 -0.00074 2.12801 A29 2.24667 -0.00005 0.00000 0.00006 0.00006 2.24673 D1 -0.00936 -0.00002 0.00000 -0.00060 -0.00060 -0.00996 D2 -3.02796 -0.00014 0.00000 -0.00171 -0.00171 -3.02967 D3 -3.13137 0.00001 0.00000 -0.00067 -0.00067 -3.13203 D4 0.13322 -0.00011 0.00000 -0.00178 -0.00178 0.13144 D5 0.02028 -0.00004 0.00000 -0.00014 -0.00014 0.02013 D6 -3.12228 0.00001 0.00000 -0.00005 -0.00005 -3.12234 D7 3.14142 -0.00007 0.00000 -0.00007 -0.00007 3.14135 D8 -0.00113 -0.00003 0.00000 0.00002 0.00002 -0.00111 D9 -0.01540 0.00009 0.00000 0.00120 0.00120 -0.01420 D10 -3.02136 -0.00001 0.00000 -0.00131 -0.00131 -3.02267 D11 3.00170 0.00020 0.00000 0.00238 0.00237 3.00408 D12 -0.00426 0.00010 0.00000 -0.00014 -0.00014 -0.00439 D13 -2.77083 0.00022 0.00000 -0.00097 -0.00097 -2.77180 D14 -0.03269 -0.00007 0.00000 -0.00112 -0.00112 -0.03381 D15 0.49889 0.00011 0.00000 -0.00215 -0.00215 0.49674 D16 -3.04616 -0.00019 0.00000 -0.00230 -0.00230 -3.04845 D17 0.03077 -0.00010 0.00000 -0.00114 -0.00114 0.02963 D18 -3.12233 -0.00006 0.00000 -0.00078 -0.00078 -3.12311 D19 3.03737 0.00002 0.00000 0.00129 0.00129 3.03866 D20 -0.11574 0.00006 0.00000 0.00165 0.00165 -0.11409 D21 -0.39750 0.00001 0.00000 0.00275 0.00275 -0.39475 D22 2.89593 0.00040 0.00000 0.00807 0.00807 2.90400 D23 1.07744 0.00040 0.00000 0.00257 0.00257 1.08001 D24 2.88287 -0.00010 0.00000 0.00019 0.00019 2.88306 D25 -0.10689 0.00029 0.00000 0.00551 0.00551 -0.10138 D26 -1.92538 0.00029 0.00000 0.00001 0.00001 -1.92537 D27 -0.02085 0.00004 0.00000 0.00041 0.00041 -0.02044 D28 3.12278 0.00004 0.00000 0.00041 0.00041 3.12319 D29 3.13275 0.00000 0.00000 0.00003 0.00003 3.13279 D30 -0.00680 0.00000 0.00000 0.00003 0.00003 -0.00677 D31 -0.00514 0.00003 0.00000 0.00025 0.00025 -0.00489 D32 3.13738 -0.00001 0.00000 0.00017 0.00017 3.13755 D33 3.13449 0.00003 0.00000 0.00026 0.00026 3.13475 D34 -0.00617 -0.00001 0.00000 0.00017 0.00017 -0.00600 D35 -0.99430 0.00006 0.00000 0.00410 0.00411 -0.99019 D36 1.16312 0.00002 0.00000 0.00382 0.00382 1.16695 D37 3.12823 0.00002 0.00000 0.00259 0.00259 3.13082 D38 -1.81476 -0.00002 0.00000 -0.00414 -0.00414 -1.81890 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.011178 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-4.587537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592771 -1.542371 0.092244 2 6 0 -0.595882 -0.622060 0.634448 3 6 0 -0.871585 0.807284 0.531738 4 6 0 -2.108954 1.224826 -0.118073 5 6 0 -3.004744 0.324305 -0.587627 6 6 0 -2.737850 -1.094428 -0.475389 7 1 0 -1.382907 -2.607478 0.181520 8 1 0 -2.287481 2.297602 -0.200323 9 1 0 -3.936131 0.632050 -1.057548 10 1 0 -3.488875 -1.782699 -0.863585 11 6 0 0.612146 -1.090715 1.085151 12 1 0 1.236801 -0.540579 1.781243 13 1 0 0.851681 -2.146478 1.083097 14 6 0 0.072934 1.733745 0.889793 15 1 0 0.893122 1.531807 1.569110 16 1 0 -0.017822 2.780912 0.625636 17 8 0 1.479021 1.161638 -0.526582 18 16 0 1.981604 -0.200572 -0.604553 19 8 0 3.244056 -0.712812 -0.177152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461077 0.000000 3 C 2.496827 1.459310 0.000000 4 C 2.822775 2.503330 1.458656 0.000000 5 C 2.437288 2.862112 2.456952 1.354200 0.000000 6 C 1.354277 2.458230 2.848466 2.429429 1.447976 7 H 1.089250 2.183217 3.470548 3.911963 3.437629 8 H 3.913261 3.476029 2.182137 1.090635 2.135034 9 H 3.397274 3.948785 3.456584 2.138357 1.087665 10 H 2.136956 3.458409 3.937658 3.391929 2.179450 11 C 2.459983 1.371897 2.471866 3.770127 4.228753 12 H 3.444240 2.163448 2.797015 4.232982 4.934600 13 H 2.705934 2.149552 3.463864 4.644767 4.875253 14 C 3.760798 2.462181 1.370639 2.456711 3.693426 15 H 4.220352 2.780264 2.171467 3.457352 4.615510 16 H 4.632035 3.451731 2.152425 2.710597 4.053224 17 O 4.138903 2.972338 2.602106 3.611708 4.561688 18 S 3.880994 2.890711 3.232278 4.359024 5.013925 19 O 4.914838 3.925819 4.444290 5.693210 6.347566 6 7 8 9 10 6 C 0.000000 7 H 2.134647 0.000000 8 H 3.432836 5.002386 0.000000 9 H 2.180714 4.306830 2.495384 0.000000 10 H 1.090161 2.491507 4.304895 2.463468 0.000000 11 C 3.695642 2.664086 4.641225 5.314687 4.592906 12 H 4.604019 3.700549 4.939883 6.016064 5.556078 13 H 4.052212 2.453313 5.590291 5.935126 4.770989 14 C 4.214594 4.633287 2.660423 4.591130 5.303415 15 H 4.925551 4.923353 3.719351 5.570510 6.008815 16 H 4.860974 5.576329 2.463158 4.775338 5.923895 17 O 4.782725 4.785215 3.947581 5.466832 5.784694 18 S 4.805093 4.210825 4.962798 5.993167 5.700559 19 O 6.001481 5.012703 6.297700 7.357910 6.851876 11 12 13 14 15 11 C 0.000000 12 H 1.085076 0.000000 13 H 1.082598 1.792941 0.000000 14 C 2.882098 2.705886 3.962316 0.000000 15 H 2.681564 2.111374 3.710486 1.083955 0.000000 16 H 3.949368 3.733873 5.024388 1.083778 1.811139 17 O 2.902111 2.877893 3.732058 2.076175 2.207312 18 S 2.350079 2.522372 2.812729 3.101237 2.985086 19 O 2.943326 2.809634 3.060569 4.144879 3.689801 16 17 18 19 16 H 0.000000 17 O 2.488009 0.000000 18 S 3.794775 1.454058 0.000000 19 O 4.846692 2.598271 1.427881 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 -1.566849 -1.555115 0.123877 2 6 0 -0.585122 -0.607307 0.646008 3 6 0 -0.884777 0.814812 0.514220 4 6 0 -2.129412 1.198154 -0.142749 5 6 0 -3.010334 0.273315 -0.592758 6 6 0 -2.719658 -1.138149 -0.451654 7 1 0 -1.339128 -2.614503 0.234813 8 1 0 -2.325923 2.265877 -0.246852 9 1 0 -3.947067 0.555715 -1.067937 10 1 0 -3.459331 -1.846719 -0.824836 11 6 0 0.630892 -1.046331 1.104993 12 1 0 1.246740 -0.471626 1.788978 13 1 0 0.888060 -2.097762 1.124397 14 6 0 0.044356 1.764103 0.852170 15 1 0 0.868281 1.589923 1.534641 16 1 0 -0.064095 2.803950 0.566634 17 8 0 1.458832 1.186562 -0.553606 18 16 0 1.984087 -0.168372 -0.604078 19 8 0 3.255230 -0.650536 -0.167549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116410 0.6907965 0.5919421 Standard basis: VSTO-6G (5D, 7F) 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 337.3170399475 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000695 0.000182 0.000414 Ang= -0.10 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) = -0.372762384558E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 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 -0.000002436 -0.000003154 -0.000005132 2 6 0.000042971 0.000000033 -0.000014688 3 6 -0.000010722 0.000023048 0.000023270 4 6 -0.000000120 -0.000005212 -0.000000158 5 6 0.000001648 0.000000544 -0.000000045 6 6 0.000000953 -0.000001141 0.000001426 7 1 0.000000460 -0.000000015 -0.000000137 8 1 -0.000000389 -0.000000249 -0.000000093 9 1 -0.000000180 0.000000245 0.000000453 10 1 0.000000263 0.000000017 0.000000077 11 6 0.000007852 0.000030936 -0.000014324 12 1 0.000007985 -0.000007474 -0.000029449 13 1 0.000018193 0.000024552 -0.000028307 14 6 0.000050084 -0.000000964 -0.000032797 15 1 -0.000014698 0.000000314 0.000004202 16 1 -0.000024212 -0.000002503 -0.000007187 17 8 -0.000006327 -0.000028465 0.000041044 18 16 -0.000053039 -0.000031437 0.000061452 19 8 -0.000018285 0.000000923 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061452 RMS 0.000019728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000281174 RMS 0.000065328 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07958 0.00439 0.00719 0.00895 0.01113 Eigenvalues --- 0.01663 0.01690 0.02187 0.02280 0.02380 Eigenvalues --- 0.02634 0.02770 0.03046 0.03258 0.04313 Eigenvalues --- 0.04949 0.06451 0.07039 0.07890 0.08466 Eigenvalues --- 0.10280 0.10719 0.10945 0.11120 0.11210 Eigenvalues --- 0.11319 0.14186 0.14844 0.15026 0.16480 Eigenvalues --- 0.20022 0.23804 0.25832 0.26251 0.26373 Eigenvalues --- 0.26663 0.27397 0.27503 0.27960 0.28060 Eigenvalues --- 0.29260 0.40533 0.41584 0.42517 0.45484 Eigenvalues --- 0.49692 0.62016 0.63772 0.66983 0.70783 Eigenvalues --- 0.86895 Eigenvectors required to have negative eigenvalues: R17 D15 D13 R18 D21 1 -0.73050 0.29356 0.25009 0.21310 -0.16571 A29 R5 D24 R7 R4 1 -0.16343 0.15408 -0.13822 0.13796 -0.13528 RFO step: Lambda0=5.099597680D-07 Lambda=-9.91481641D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139847 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76103 0.00000 0.00000 0.00005 0.00005 2.76109 R2 2.55921 0.00001 0.00000 -0.00004 -0.00004 2.55917 R3 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R4 2.75770 -0.00005 0.00000 0.00015 0.00015 2.75784 R5 2.59251 -0.00001 0.00000 -0.00010 -0.00010 2.59241 R6 2.75646 -0.00001 0.00000 0.00011 0.00011 2.75657 R7 2.59013 -0.00007 0.00000 -0.00024 -0.00024 2.58990 R8 2.55907 0.00001 0.00000 -0.00005 -0.00005 2.55901 R9 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R10 2.73628 0.00002 0.00000 0.00005 0.00005 2.73633 R11 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05050 R14 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R15 2.04838 -0.00001 0.00000 -0.00007 -0.00007 2.04830 R16 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R17 3.92340 -0.00011 0.00000 0.00293 0.00293 3.92633 R18 2.74777 0.00000 0.00000 -0.00025 -0.00025 2.74752 R19 2.69830 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.12246 -0.00002 0.00000 0.00002 0.00002 2.12247 A2 2.04210 0.00001 0.00000 -0.00002 -0.00002 2.04209 A3 2.11845 0.00001 0.00000 0.00000 0.00000 2.11846 A4 2.05096 0.00001 0.00000 0.00003 0.00003 2.05099 A5 2.10312 0.00006 0.00000 -0.00009 -0.00009 2.10304 A6 2.12243 -0.00007 0.00000 0.00006 0.00006 2.12249 A7 2.06235 0.00003 0.00000 -0.00011 -0.00011 2.06224 A8 2.11003 -0.00017 0.00000 0.00017 0.00017 2.11020 A9 2.10303 0.00013 0.00000 -0.00002 -0.00002 2.10301 A10 2.12381 -0.00002 0.00000 0.00005 0.00005 2.12386 A11 2.04207 0.00001 0.00000 -0.00004 -0.00004 2.04203 A12 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A13 2.09757 0.00000 0.00000 0.00002 0.00002 2.09760 A14 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A15 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A16 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10878 A17 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A18 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A19 2.14656 0.00001 0.00000 0.00010 0.00010 2.14666 A20 2.12628 0.00001 0.00000 0.00013 0.00013 2.12641 A21 1.94795 -0.00001 0.00000 -0.00002 -0.00002 1.94793 A22 2.16423 -0.00002 0.00000 0.00031 0.00031 2.16454 A23 2.13143 0.00002 0.00000 -0.00032 -0.00032 2.13111 A24 1.67320 -0.00026 0.00000 -0.00016 -0.00016 1.67304 A25 1.97808 0.00001 0.00000 0.00005 0.00005 1.97813 A26 1.43413 0.00001 0.00000 -0.00190 -0.00190 1.43223 A27 1.72813 0.00021 0.00000 0.00184 0.00184 1.72996 A28 2.12801 -0.00028 0.00000 0.00028 0.00028 2.12828 A29 2.24673 0.00001 0.00000 0.00033 0.00033 2.24706 D1 -0.00996 0.00001 0.00000 -0.00031 -0.00031 -0.01027 D2 -3.02967 0.00005 0.00000 -0.00037 -0.00037 -3.03005 D3 -3.13203 -0.00001 0.00000 -0.00038 -0.00038 -3.13242 D4 0.13144 0.00004 0.00000 -0.00045 -0.00045 0.13099 D5 0.02013 0.00001 0.00000 0.00013 0.00013 0.02026 D6 -3.12234 0.00000 0.00000 0.00003 0.00003 -3.12230 D7 3.14135 0.00003 0.00000 0.00021 0.00021 3.14156 D8 -0.00111 0.00001 0.00000 0.00011 0.00011 -0.00100 D9 -0.01420 -0.00003 0.00000 0.00029 0.00029 -0.01391 D10 -3.02267 0.00000 0.00000 -0.00007 -0.00007 -3.02274 D11 3.00408 -0.00007 0.00000 0.00035 0.00035 3.00442 D12 -0.00439 -0.00004 0.00000 -0.00001 -0.00001 -0.00440 D13 -2.77180 -0.00004 0.00000 -0.00063 -0.00063 -2.77244 D14 -0.03381 0.00001 0.00000 0.00002 0.00002 -0.03379 D15 0.49674 0.00000 0.00000 -0.00070 -0.00070 0.49604 D16 -3.04845 0.00005 0.00000 -0.00005 -0.00005 -3.04850 D17 0.02963 0.00003 0.00000 -0.00011 -0.00011 0.02952 D18 -3.12311 0.00002 0.00000 -0.00008 -0.00008 -3.12319 D19 3.03866 -0.00002 0.00000 0.00026 0.00026 3.03892 D20 -0.11409 -0.00003 0.00000 0.00029 0.00029 -0.11379 D21 -0.39475 -0.00003 0.00000 0.00105 0.00105 -0.39370 D22 2.90400 -0.00010 0.00000 0.00070 0.00070 2.90469 D23 1.08001 -0.00019 0.00000 -0.00134 -0.00134 1.07867 D24 2.88306 0.00001 0.00000 0.00069 0.00069 2.88375 D25 -0.10138 -0.00006 0.00000 0.00034 0.00034 -0.10104 D26 -1.92537 -0.00015 0.00000 -0.00170 -0.00170 -1.92706 D27 -0.02044 -0.00002 0.00000 -0.00008 -0.00008 -0.02052 D28 3.12319 -0.00001 0.00000 -0.00004 -0.00004 3.12315 D29 3.13279 0.00000 0.00000 -0.00011 -0.00011 3.13267 D30 -0.00677 0.00000 0.00000 -0.00007 -0.00007 -0.00684 D31 -0.00489 -0.00001 0.00000 0.00007 0.00007 -0.00481 D32 3.13755 0.00001 0.00000 0.00016 0.00016 3.13771 D33 3.13475 -0.00001 0.00000 0.00003 0.00003 3.13479 D34 -0.00600 0.00000 0.00000 0.00012 0.00012 -0.00588 D35 -0.99019 0.00002 0.00000 0.00308 0.00308 -0.98711 D36 1.16695 0.00002 0.00000 0.00334 0.00334 1.17029 D37 3.13082 0.00002 0.00000 0.00303 0.00302 3.13384 D38 -1.81890 0.00002 0.00000 -0.00339 -0.00339 -1.82229 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008043 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-2.407826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592116 -1.542103 0.091837 2 6 0 -0.595609 -0.621529 0.634370 3 6 0 -0.871725 0.807825 0.531814 4 6 0 -2.109357 1.224955 -0.117897 5 6 0 -3.004822 0.324198 -0.587533 6 6 0 -2.737376 -1.094488 -0.475640 7 1 0 -1.381738 -2.607149 0.180689 8 1 0 -2.288286 2.297680 -0.200000 9 1 0 -3.936371 0.631673 -1.057323 10 1 0 -3.488119 -1.782947 -0.864050 11 6 0 0.612373 -1.089960 1.085272 12 1 0 1.237091 -0.539593 1.781131 13 1 0 0.852271 -2.145635 1.083182 14 6 0 0.072193 1.734597 0.890174 15 1 0 0.892909 1.533018 1.568896 16 1 0 -0.019585 2.781795 0.626485 17 8 0 1.480834 1.160822 -0.525261 18 16 0 1.980904 -0.202115 -0.604222 19 8 0 3.242891 -0.717068 -0.178775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461104 0.000000 3 C 2.496939 1.459387 0.000000 4 C 2.822789 2.503366 1.458716 0.000000 5 C 2.437285 2.862123 2.457017 1.354171 0.000000 6 C 1.354256 2.458246 2.848580 2.429445 1.448004 7 H 1.089255 2.183234 3.470656 3.911982 3.437639 8 H 3.913279 3.476077 2.182169 1.090640 2.135003 9 H 3.397264 3.948801 3.456651 2.138337 1.087671 10 H 2.136950 3.458434 3.937772 3.391932 2.179472 11 C 2.459902 1.371846 2.471933 3.770180 4.228737 12 H 3.444293 2.163462 2.797041 4.233043 4.934625 13 H 2.705928 2.149579 3.463972 4.644859 4.875298 14 C 3.760854 2.462260 1.370514 2.456644 3.693354 15 H 4.220596 2.780486 2.171493 3.457423 4.615597 16 H 4.631933 3.451737 2.152130 2.710167 4.052810 17 O 4.138797 2.972059 2.603181 3.613797 4.563433 18 S 3.878987 2.889367 3.232345 4.359275 5.013456 19 O 4.912353 3.924846 4.445256 5.694007 6.347064 6 7 8 9 10 6 C 0.000000 7 H 2.134635 0.000000 8 H 3.432850 5.002409 0.000000 9 H 2.180728 4.306831 2.495348 0.000000 10 H 1.090162 2.491512 4.304890 2.463468 0.000000 11 C 3.695576 2.663947 4.641320 5.314678 4.592834 12 H 4.604054 3.700604 4.939968 6.016095 5.556125 13 H 4.052210 2.453220 5.590412 5.935175 4.770980 14 C 4.214599 4.633361 2.660339 4.591053 5.303417 15 H 4.925737 4.923629 3.719369 5.570583 6.009015 16 H 4.860724 5.576282 2.462611 4.774877 5.923622 17 O 4.783532 4.784380 3.950254 5.468930 5.785417 18 S 4.803648 4.208044 4.963704 5.992883 5.698838 19 O 5.999514 5.008873 6.299450 7.357496 6.849248 11 12 13 14 15 11 C 0.000000 12 H 1.085079 0.000000 13 H 1.082592 1.792928 0.000000 14 C 2.882356 2.706054 3.962572 0.000000 15 H 2.681904 2.111687 3.710804 1.083915 0.000000 16 H 3.949727 3.734175 5.024766 1.083780 1.811140 17 O 2.900700 2.875807 3.730260 2.077726 2.206735 18 S 2.348518 2.521321 2.810412 3.102782 2.986112 19 O 2.942190 2.809975 3.057516 4.148088 3.693190 16 17 18 19 16 H 0.000000 17 O 2.491050 0.000000 18 S 3.797409 1.453926 0.000000 19 O 4.851209 2.598339 1.427863 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 -1.565010 -1.555360 0.125097 2 6 0 -0.584387 -0.605985 0.646526 3 6 0 -0.885501 0.815772 0.513300 4 6 0 -2.130652 1.197049 -0.144025 5 6 0 -3.010548 0.270827 -0.593109 6 6 0 -2.718284 -1.140214 -0.450770 7 1 0 -1.335998 -2.614395 0.236794 8 1 0 -2.328350 2.264455 -0.249174 9 1 0 -3.947632 0.551736 -1.068494 10 1 0 -3.457136 -1.849933 -0.823396 11 6 0 0.631888 -1.043372 1.106232 12 1 0 1.247347 -0.467224 1.789357 13 1 0 0.890192 -2.094497 1.126776 14 6 0 0.042314 1.766431 0.850521 15 1 0 0.866868 1.593974 1.532607 16 1 0 -0.067917 2.805903 0.564292 17 8 0 1.459846 1.186767 -0.553595 18 16 0 1.983600 -0.168626 -0.603513 19 8 0 3.254667 -0.652127 -0.168303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110663 0.6909468 0.5919751 Standard basis: VSTO-6G (5D, 7F) 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 337.3173143177 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000582 0.000009 -0.000199 Ang= 0.07 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) = -0.372769110459E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 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 0.000002367 0.000000906 0.000001362 2 6 -0.000013045 0.000002041 -0.000008981 3 6 -0.000013375 -0.000010865 0.000022592 4 6 0.000001725 0.000001241 -0.000003538 5 6 -0.000000541 -0.000000693 -0.000000133 6 6 0.000000730 0.000000840 -0.000004523 7 1 -0.000002450 -0.000000205 0.000005065 8 1 -0.000000453 0.000000109 0.000001933 9 1 -0.000000138 -0.000000244 -0.000000093 10 1 -0.000000505 0.000000118 0.000000653 11 6 0.000004796 -0.000007706 0.000002408 12 1 -0.000006978 -0.000000490 0.000016061 13 1 -0.000003592 -0.000007917 0.000001503 14 6 -0.000008042 0.000013716 0.000026114 15 1 -0.000005899 -0.000006027 0.000006406 16 1 0.000020633 -0.000002417 -0.000023563 17 8 -0.000013838 0.000008439 -0.000017050 18 16 0.000035022 0.000011425 -0.000035555 19 8 0.000003583 -0.000002272 0.000009339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035555 RMS 0.000011029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000112814 RMS 0.000023609 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08667 0.00616 0.00740 0.00892 0.01114 Eigenvalues --- 0.01645 0.01930 0.02246 0.02277 0.02411 Eigenvalues --- 0.02565 0.02779 0.03045 0.03266 0.04308 Eigenvalues --- 0.04948 0.06450 0.07043 0.07900 0.08469 Eigenvalues --- 0.10282 0.10720 0.10945 0.11125 0.11211 Eigenvalues --- 0.11337 0.14186 0.14844 0.15028 0.16480 Eigenvalues --- 0.20029 0.23910 0.25852 0.26251 0.26376 Eigenvalues --- 0.26672 0.27400 0.27503 0.27962 0.28060 Eigenvalues --- 0.29335 0.40537 0.41584 0.42549 0.45486 Eigenvalues --- 0.49703 0.62084 0.63772 0.66985 0.70790 Eigenvalues --- 0.87145 Eigenvectors required to have negative eigenvalues: R17 D15 D13 R18 D21 1 -0.73799 0.28373 0.23975 0.21149 -0.17361 A29 R5 D24 R7 R4 1 -0.15928 0.15273 -0.14050 0.13700 -0.13447 RFO step: Lambda0=5.133557724D-08 Lambda=-2.39126410D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060391 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R2 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75784 0.00002 0.00000 -0.00001 -0.00001 2.75783 R5 2.59241 0.00001 0.00000 0.00001 0.00001 2.59242 R6 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R7 2.58990 0.00003 0.00000 0.00005 0.00005 2.58994 R8 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05050 0.00001 0.00000 -0.00001 -0.00001 2.05049 R14 2.04580 0.00001 0.00000 0.00000 0.00000 2.04581 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92633 0.00004 0.00000 -0.00051 -0.00051 3.92582 R18 2.74752 0.00001 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.12247 0.00001 0.00000 0.00001 0.00001 2.12248 A2 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A3 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A4 2.05099 0.00000 0.00000 -0.00002 -0.00002 2.05098 A5 2.10304 -0.00002 0.00000 -0.00001 -0.00001 2.10302 A6 2.12249 0.00002 0.00000 0.00003 0.00003 2.12252 A7 2.06224 -0.00001 0.00000 0.00001 0.00001 2.06225 A8 2.11020 0.00005 0.00000 -0.00004 -0.00004 2.11015 A9 2.10301 -0.00004 0.00000 -0.00002 -0.00002 2.10299 A10 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A11 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A13 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A14 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.14666 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A20 2.12641 0.00000 0.00000 -0.00004 -0.00004 2.12637 A21 1.94793 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.16454 0.00000 0.00000 -0.00016 -0.00016 2.16438 A23 2.13111 -0.00001 0.00000 0.00010 0.00010 2.13121 A24 1.67304 0.00009 0.00000 -0.00001 -0.00001 1.67303 A25 1.97813 0.00000 0.00000 0.00010 0.00010 1.97823 A26 1.43223 0.00000 0.00000 0.00074 0.00074 1.43297 A27 1.72996 -0.00009 0.00000 -0.00102 -0.00102 1.72895 A28 2.12828 0.00011 0.00000 -0.00003 -0.00003 2.12825 A29 2.24706 0.00000 0.00000 -0.00012 -0.00012 2.24694 D1 -0.01027 0.00000 0.00000 0.00024 0.00024 -0.01003 D2 -3.03005 -0.00001 0.00000 0.00026 0.00026 -3.02979 D3 -3.13242 0.00000 0.00000 0.00033 0.00033 -3.13209 D4 0.13099 -0.00001 0.00000 0.00035 0.00035 0.13134 D5 0.02026 0.00000 0.00000 -0.00013 -0.00013 0.02013 D6 -3.12230 0.00000 0.00000 -0.00003 -0.00003 -3.12234 D7 3.14156 -0.00001 0.00000 -0.00022 -0.00022 3.14134 D8 -0.00100 0.00000 0.00000 -0.00013 -0.00013 -0.00113 D9 -0.01391 0.00001 0.00000 -0.00019 -0.00019 -0.01410 D10 -3.02274 0.00001 0.00000 0.00024 0.00024 -3.02250 D11 3.00442 0.00002 0.00000 -0.00022 -0.00022 3.00421 D12 -0.00440 0.00002 0.00000 0.00021 0.00021 -0.00419 D13 -2.77244 0.00002 0.00000 0.00029 0.00029 -2.77214 D14 -0.03379 0.00000 0.00000 0.00019 0.00019 -0.03361 D15 0.49604 0.00001 0.00000 0.00032 0.00032 0.49636 D16 -3.04850 -0.00001 0.00000 0.00021 0.00021 -3.04829 D17 0.02952 -0.00001 0.00000 0.00004 0.00004 0.02956 D18 -3.12319 -0.00001 0.00000 0.00000 0.00000 -3.12320 D19 3.03892 0.00000 0.00000 -0.00039 -0.00039 3.03853 D20 -0.11379 0.00000 0.00000 -0.00043 -0.00043 -0.11422 D21 -0.39370 0.00000 0.00000 -0.00064 -0.00064 -0.39434 D22 2.90469 0.00001 0.00000 -0.00097 -0.00097 2.90372 D23 1.07867 0.00006 0.00000 0.00024 0.00024 1.07891 D24 2.88375 -0.00001 0.00000 -0.00021 -0.00021 2.88354 D25 -0.10104 0.00001 0.00000 -0.00054 -0.00054 -0.10158 D26 -1.92706 0.00006 0.00000 0.00068 0.00068 -1.92639 D27 -0.02052 0.00000 0.00000 0.00008 0.00008 -0.02044 D28 3.12315 0.00000 0.00000 0.00003 0.00003 3.12318 D29 3.13267 0.00000 0.00000 0.00012 0.00012 3.13280 D30 -0.00684 0.00000 0.00000 0.00007 0.00007 -0.00677 D31 -0.00481 0.00000 0.00000 -0.00004 -0.00004 -0.00485 D32 3.13771 0.00000 0.00000 -0.00013 -0.00013 3.13758 D33 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D34 -0.00588 0.00000 0.00000 -0.00008 -0.00008 -0.00595 D35 -0.98711 -0.00001 0.00000 -0.00146 -0.00146 -0.98857 D36 1.17029 -0.00002 0.00000 -0.00159 -0.00159 1.16870 D37 3.13384 0.00000 0.00000 -0.00133 -0.00133 3.13252 D38 -1.82229 0.00002 0.00000 0.00197 0.00197 -1.82031 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003110 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-9.389552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592343 -1.542162 0.091962 2 6 0 -0.595709 -0.621687 0.634434 3 6 0 -0.871761 0.807681 0.531982 4 6 0 -2.109321 1.224934 -0.117773 5 6 0 -3.004823 0.324266 -0.587519 6 6 0 -2.737520 -1.094440 -0.475603 7 1 0 -1.382165 -2.607230 0.181012 8 1 0 -2.288184 2.297676 -0.199782 9 1 0 -3.936311 0.631832 -1.057369 10 1 0 -3.488336 -1.782831 -0.863991 11 6 0 0.612305 -1.090242 1.085141 12 1 0 1.237007 -0.540071 1.781163 13 1 0 0.852155 -2.145929 1.082762 14 6 0 0.072400 1.734358 0.890043 15 1 0 0.892947 1.532675 1.568939 16 1 0 -0.018821 2.781440 0.625700 17 8 0 1.480091 1.160841 -0.526046 18 16 0 1.981345 -0.201713 -0.604336 19 8 0 3.243405 -0.715422 -0.177573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461105 0.000000 3 C 2.496922 1.459382 0.000000 4 C 2.822777 2.503367 1.458710 0.000000 5 C 2.437283 2.862137 2.457016 1.354174 0.000000 6 C 1.354258 2.458257 2.848570 2.429439 1.448000 7 H 1.089255 2.183228 3.470636 3.911970 3.437635 8 H 3.913267 3.476071 2.182159 1.090639 2.135007 9 H 3.397263 3.948814 3.456649 2.138341 1.087670 10 H 2.136951 3.458442 3.937761 3.391928 2.179468 11 C 2.459900 1.371852 2.471953 3.770184 4.228740 12 H 3.444243 2.163446 2.797104 4.233097 4.934659 13 H 2.705881 2.149563 3.463966 4.644819 4.875242 14 C 3.760835 2.462246 1.370539 2.456646 3.693352 15 H 4.220515 2.780409 2.171426 3.457356 4.615536 16 H 4.631887 3.451688 2.152211 2.710286 4.052877 17 O 4.138600 2.972048 2.602952 3.613126 4.562685 18 S 3.879804 2.890006 3.232694 4.359543 5.013862 19 O 4.913309 3.925167 4.444987 5.693877 6.347390 6 7 8 9 10 6 C 0.000000 7 H 2.134634 0.000000 8 H 3.432846 5.002397 0.000000 9 H 2.180726 4.306829 2.495359 0.000000 10 H 1.090162 2.491510 4.304890 2.463468 0.000000 11 C 3.695574 2.663947 4.641320 5.314677 4.592826 12 H 4.604040 3.700499 4.940033 6.016132 5.556092 13 H 4.052147 2.453189 5.590374 5.935109 4.770907 14 C 4.214586 4.633344 2.660339 4.591050 5.303404 15 H 4.925665 4.923545 3.719300 5.570525 6.008941 16 H 4.860724 5.576219 2.462815 4.774962 5.923621 17 O 4.782999 4.784434 3.949524 5.468050 5.784867 18 S 4.804291 4.209096 4.963818 5.993220 5.699541 19 O 6.000328 5.010332 6.299027 7.357816 6.850319 11 12 13 14 15 11 C 0.000000 12 H 1.085075 0.000000 13 H 1.082594 1.792946 0.000000 14 C 2.882347 2.706184 3.962548 0.000000 15 H 2.681887 2.111799 3.710817 1.083915 0.000000 16 H 3.949598 3.734251 5.024587 1.083780 1.811196 17 O 2.901095 2.876701 3.730590 2.077456 2.207252 18 S 2.349060 2.521732 2.810933 3.102516 2.985939 19 O 2.942384 2.809454 3.058247 4.146866 3.691734 16 17 18 19 16 H 0.000000 17 O 2.489899 0.000000 18 S 3.796426 1.453939 0.000000 19 O 4.849269 2.598283 1.427872 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 -1.565606 -1.555286 0.124633 2 6 0 -0.584631 -0.606429 0.646347 3 6 0 -0.885375 0.815464 0.513796 4 6 0 -2.130395 1.197395 -0.143386 5 6 0 -3.010546 0.271629 -0.592920 6 6 0 -2.718726 -1.139555 -0.451124 7 1 0 -1.337022 -2.614436 0.236103 8 1 0 -2.327798 2.264905 -0.248013 9 1 0 -3.947524 0.553019 -1.068226 10 1 0 -3.457820 -1.848898 -0.823986 11 6 0 0.631597 -1.044390 1.105649 12 1 0 1.247190 -0.468838 1.789150 13 1 0 0.889624 -2.095598 1.125481 14 6 0 0.042902 1.765690 0.851064 15 1 0 0.867272 1.592681 1.533233 16 1 0 -0.066554 2.805178 0.564599 17 8 0 1.459308 1.186500 -0.553983 18 16 0 1.983943 -0.168571 -0.603791 19 8 0 3.254971 -0.651248 -0.167523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113409 0.6908561 0.5919435 Standard basis: VSTO-6G (5D, 7F) 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 337.3159755920 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 -0.000001 0.000051 Ang= -0.02 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) = -0.372778215160E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 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 0.000001070 0.000000188 0.000000693 2 6 -0.000001714 0.000001911 -0.000002013 3 6 -0.000006311 -0.000006060 0.000000098 4 6 0.000001962 0.000000589 0.000001845 5 6 -0.000000478 -0.000001818 -0.000000431 6 6 -0.000000820 0.000001222 -0.000000364 7 1 -0.000000009 0.000000031 -0.000000072 8 1 -0.000000050 -0.000000047 -0.000000002 9 1 0.000000062 0.000000004 -0.000000007 10 1 0.000000025 0.000000004 0.000000009 11 6 0.000004060 0.000002364 -0.000000935 12 1 -0.000000248 -0.000000570 -0.000000910 13 1 0.000000240 0.000000812 -0.000000639 14 6 0.000012252 0.000000468 -0.000009821 15 1 -0.000001028 -0.000000179 0.000002331 16 1 -0.000001860 0.000001148 0.000001938 17 8 -0.000005122 0.000007998 0.000004729 18 16 -0.000001534 -0.000007988 0.000003203 19 8 -0.000000498 -0.000000077 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012252 RMS 0.000003187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017420 RMS 0.000003553 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08462 0.00558 0.00730 0.00882 0.01112 Eigenvalues --- 0.01664 0.01879 0.02240 0.02280 0.02420 Eigenvalues --- 0.02592 0.02777 0.03045 0.03255 0.04290 Eigenvalues --- 0.04949 0.06444 0.07035 0.07898 0.08472 Eigenvalues --- 0.10284 0.10720 0.10945 0.11134 0.11211 Eigenvalues --- 0.11402 0.14186 0.14844 0.15027 0.16480 Eigenvalues --- 0.20038 0.23931 0.25856 0.26251 0.26376 Eigenvalues --- 0.26672 0.27400 0.27502 0.27965 0.28060 Eigenvalues --- 0.29325 0.40537 0.41587 0.42556 0.45485 Eigenvalues --- 0.49717 0.62121 0.63772 0.66989 0.70794 Eigenvalues --- 0.87366 Eigenvectors required to have negative eigenvalues: R17 D15 D13 R18 D21 1 0.72554 -0.29236 -0.24876 -0.21221 0.16597 A29 R5 R7 R4 D24 1 0.16521 -0.15293 -0.13622 0.13385 0.13173 RFO step: Lambda0=3.964724576D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R2 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75783 -0.00001 0.00000 0.00001 0.00001 2.75784 R5 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59241 R6 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R7 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R8 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73632 0.00000 0.00000 0.00000 0.00000 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92582 -0.00001 0.00000 0.00014 0.00014 3.92596 R18 2.74755 0.00001 0.00000 -0.00001 -0.00001 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A2 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A3 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A4 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A5 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A6 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A9 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A10 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.14662 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A24 1.67303 -0.00001 0.00000 0.00003 0.00003 1.67306 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.43297 0.00000 0.00000 -0.00007 -0.00007 1.43290 A27 1.72895 0.00001 0.00000 0.00005 0.00005 1.72900 A28 2.12825 -0.00002 0.00000 0.00000 0.00000 2.12825 A29 2.24694 0.00000 0.00000 0.00003 0.00003 2.24696 D1 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D2 -3.02979 0.00000 0.00000 -0.00003 -0.00003 -3.02982 D3 -3.13209 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D4 0.13134 0.00000 0.00000 -0.00004 -0.00004 0.13130 D5 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D6 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D7 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D8 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D9 -0.01410 0.00000 0.00000 0.00002 0.00002 -0.01408 D10 -3.02250 0.00000 0.00000 0.00001 0.00001 -3.02249 D11 3.00421 0.00000 0.00000 0.00004 0.00004 3.00425 D12 -0.00419 0.00000 0.00000 0.00003 0.00003 -0.00416 D13 -2.77214 0.00000 0.00000 -0.00009 -0.00009 -2.77223 D14 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D15 0.49636 0.00000 0.00000 -0.00011 -0.00011 0.49625 D16 -3.04829 0.00000 0.00000 0.00000 0.00000 -3.04829 D17 0.02956 0.00000 0.00000 -0.00002 -0.00002 0.02954 D18 -3.12320 0.00000 0.00000 -0.00001 -0.00001 -3.12321 D19 3.03853 0.00000 0.00000 -0.00001 -0.00001 3.03853 D20 -0.11422 0.00000 0.00000 0.00000 0.00000 -0.11423 D21 -0.39434 0.00000 0.00000 0.00003 0.00003 -0.39432 D22 2.90372 0.00000 0.00000 0.00005 0.00005 2.90377 D23 1.07891 -0.00001 0.00000 -0.00004 -0.00004 1.07888 D24 2.88354 0.00000 0.00000 0.00002 0.00002 2.88356 D25 -0.10158 0.00000 0.00000 0.00004 0.00004 -0.10154 D26 -1.92639 -0.00001 0.00000 -0.00005 -0.00005 -1.92643 D27 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02043 D28 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D29 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D30 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D31 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D32 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D33 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D34 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D35 -0.98857 0.00000 0.00000 0.00015 0.00015 -0.98842 D36 1.16870 0.00000 0.00000 0.00015 0.00015 1.16884 D37 3.13252 0.00000 0.00000 0.00013 0.00013 3.13265 D38 -1.82031 0.00000 0.00000 -0.00013 -0.00013 -1.82045 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy= 5.862390D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3543 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3719 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0839 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,17) 2.0775 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6094 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0023 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5123 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.4944 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.6114 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1583 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.9029 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.4923 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6885 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9991 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3092 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.183 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8776 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9393 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5296 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.646 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.9925 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.8319 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.6102 -DE/DX = 0.0 ! ! A22 A(3,14,15) 124.0099 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.1095 -DE/DX = 0.0 ! ! A24 A(3,14,17) 95.8576 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3442 -DE/DX = 0.0 ! ! A26 A(15,14,17) 82.1033 -DE/DX = 0.0 ! ! A27 A(16,14,17) 99.0614 -DE/DX = 0.0 ! ! A28 A(14,17,18) 121.9397 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5747 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.594 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4556 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 7.5251 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1535 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8967 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9855 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0646 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8079 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.1767 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 172.1285 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.2403 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -158.8322 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -1.9255 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 28.4394 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -174.654 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.6937 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.9459 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 174.0951 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -6.5445 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -22.5943 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 166.3711 -DE/DX = 0.0 ! ! D23 D(2,3,14,17) 61.8172 -DE/DX = 0.0 ! ! D24 D(4,3,14,15) 165.2147 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) -5.82 -DE/DX = 0.0 ! ! D26 D(4,3,14,17) -110.3739 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.1709 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 178.945 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.4961 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.388 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.2779 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.7703 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.6107 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3411 -DE/DX = 0.0 ! ! D35 D(3,14,17,18) -56.6408 -DE/DX = 0.0 ! ! D36 D(15,14,17,18) 66.9615 -DE/DX = 0.0 ! ! D37 D(16,14,17,18) 179.48 -DE/DX = 0.0 ! ! D38 D(14,17,18,19) -104.2963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592343 -1.542162 0.091962 2 6 0 -0.595709 -0.621687 0.634434 3 6 0 -0.871761 0.807681 0.531982 4 6 0 -2.109321 1.224934 -0.117773 5 6 0 -3.004823 0.324266 -0.587519 6 6 0 -2.737520 -1.094440 -0.475603 7 1 0 -1.382165 -2.607230 0.181012 8 1 0 -2.288184 2.297676 -0.199782 9 1 0 -3.936311 0.631832 -1.057369 10 1 0 -3.488336 -1.782831 -0.863991 11 6 0 0.612305 -1.090242 1.085141 12 1 0 1.237007 -0.540071 1.781163 13 1 0 0.852155 -2.145929 1.082762 14 6 0 0.072400 1.734358 0.890043 15 1 0 0.892947 1.532675 1.568939 16 1 0 -0.018821 2.781440 0.625700 17 8 0 1.480091 1.160841 -0.526046 18 16 0 1.981345 -0.201713 -0.604336 19 8 0 3.243405 -0.715422 -0.177573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461105 0.000000 3 C 2.496922 1.459382 0.000000 4 C 2.822777 2.503367 1.458710 0.000000 5 C 2.437283 2.862137 2.457016 1.354174 0.000000 6 C 1.354258 2.458257 2.848570 2.429439 1.448000 7 H 1.089255 2.183228 3.470636 3.911970 3.437635 8 H 3.913267 3.476071 2.182159 1.090639 2.135007 9 H 3.397263 3.948814 3.456649 2.138341 1.087670 10 H 2.136951 3.458442 3.937761 3.391928 2.179468 11 C 2.459900 1.371852 2.471953 3.770184 4.228740 12 H 3.444243 2.163446 2.797104 4.233097 4.934659 13 H 2.705881 2.149563 3.463966 4.644819 4.875242 14 C 3.760835 2.462246 1.370539 2.456646 3.693352 15 H 4.220515 2.780409 2.171426 3.457356 4.615536 16 H 4.631887 3.451688 2.152211 2.710286 4.052877 17 O 4.138600 2.972048 2.602952 3.613126 4.562685 18 S 3.879804 2.890006 3.232694 4.359543 5.013862 19 O 4.913309 3.925167 4.444987 5.693877 6.347390 6 7 8 9 10 6 C 0.000000 7 H 2.134634 0.000000 8 H 3.432846 5.002397 0.000000 9 H 2.180726 4.306829 2.495359 0.000000 10 H 1.090162 2.491510 4.304890 2.463468 0.000000 11 C 3.695574 2.663947 4.641320 5.314677 4.592826 12 H 4.604040 3.700499 4.940033 6.016132 5.556092 13 H 4.052147 2.453189 5.590374 5.935109 4.770907 14 C 4.214586 4.633344 2.660339 4.591050 5.303404 15 H 4.925665 4.923545 3.719300 5.570525 6.008941 16 H 4.860724 5.576219 2.462815 4.774962 5.923621 17 O 4.782999 4.784434 3.949524 5.468050 5.784867 18 S 4.804291 4.209096 4.963818 5.993220 5.699541 19 O 6.000328 5.010332 6.299027 7.357816 6.850319 11 12 13 14 15 11 C 0.000000 12 H 1.085075 0.000000 13 H 1.082594 1.792946 0.000000 14 C 2.882347 2.706184 3.962548 0.000000 15 H 2.681887 2.111799 3.710817 1.083915 0.000000 16 H 3.949598 3.734251 5.024587 1.083780 1.811196 17 O 2.901095 2.876701 3.730590 2.077456 2.207252 18 S 2.349060 2.521732 2.810933 3.102516 2.985939 19 O 2.942384 2.809454 3.058247 4.146866 3.691734 16 17 18 19 16 H 0.000000 17 O 2.489899 0.000000 18 S 3.796426 1.453939 0.000000 19 O 4.849269 2.598283 1.427872 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 -1.565606 -1.555286 0.124633 2 6 0 -0.584631 -0.606429 0.646347 3 6 0 -0.885375 0.815464 0.513796 4 6 0 -2.130395 1.197395 -0.143386 5 6 0 -3.010546 0.271629 -0.592920 6 6 0 -2.718726 -1.139555 -0.451124 7 1 0 -1.337022 -2.614436 0.236103 8 1 0 -2.327798 2.264905 -0.248013 9 1 0 -3.947524 0.553019 -1.068226 10 1 0 -3.457820 -1.848898 -0.823986 11 6 0 0.631597 -1.044390 1.105649 12 1 0 1.247190 -0.468838 1.789150 13 1 0 0.889624 -2.095598 1.125481 14 6 0 0.042902 1.765690 0.851064 15 1 0 0.867272 1.592681 1.533233 16 1 0 -0.066554 2.805178 0.564599 17 8 0 1.459308 1.186500 -0.553983 18 16 0 1.983943 -0.168571 -0.603791 19 8 0 3.254971 -0.651248 -0.167523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113409 0.6908561 0.5919435 ********************************************************************** 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 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -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 0.15607 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 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.02044 0.31354 -0.15229 0.15302 -0.36895 2 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04618 3 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 4 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 5 2 C 1S 0.06749 0.38694 -0.10600 -0.27090 -0.31983 6 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 7 1PY 0.00787 0.04435 0.00588 -0.07191 0.19086 8 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 9 3 C 1S 0.04703 0.38665 -0.09378 -0.29622 0.27742 10 1PX 0.02075 -0.01402 0.05371 -0.17129 -0.05059 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 13 4 C 1S 0.01235 0.31333 -0.14636 0.12573 0.39194 14 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 15 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 16 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 17 5 C 1S 0.00692 0.28449 -0.16339 0.35598 0.19455 18 1PX 0.00475 0.10053 -0.04688 0.03777 0.05233 19 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 20 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 21 6 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 22 1PX 0.00532 0.08267 -0.03733 0.01595 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0.04834 0.06495 -0.01665 43 1PY -0.21446 -0.04576 -0.17578 -0.05216 0.01446 44 1PZ 0.01634 0.01603 -0.00723 -0.04666 0.01550 45 18 S 1S 0.62413 -0.03483 0.04120 0.03670 -0.00784 46 1PX 0.15322 -0.15557 -0.28715 0.00746 0.03910 47 1PY 0.12469 0.09537 0.32012 0.08975 0.01915 48 1PZ 0.11731 -0.01004 -0.05770 -0.04703 -0.01498 49 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 50 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 51 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 52 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 53 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 54 19 O 1S 0.47653 -0.24403 -0.49700 -0.03439 0.04954 55 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 56 1PY 0.11709 -0.02569 -0.02515 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 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.26833 -0.20911 -0.29715 -0.04865 0.12729 2 1PX -0.17806 -0.11895 -0.02563 -0.16422 0.19339 3 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 4 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 5 2 C 1S -0.15307 -0.16656 0.20026 -0.16261 0.13015 6 1PX -0.14889 0.23833 -0.02315 0.05170 -0.10686 7 1PY 0.04239 -0.03093 0.31807 0.09735 -0.10792 8 1PZ -0.06094 0.10571 0.00151 0.00068 -0.07646 9 3 C 1S 0.10517 -0.20156 0.22713 0.13987 -0.15582 10 1PX 0.14443 0.18321 0.10338 -0.08941 0.12489 11 1PY 0.13547 0.11250 -0.28260 0.08296 -0.06003 12 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 13 4 C 1S -0.29640 -0.17197 -0.28256 0.08110 -0.10916 14 1PX 0.14321 -0.15736 0.06829 0.15534 -0.19428 15 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 16 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10094 17 5 C 1S -0.25337 0.30968 0.09791 -0.16778 0.18873 18 1PX -0.03509 -0.12680 -0.06213 0.05787 -0.07495 19 1PY -0.20858 -0.13696 -0.22855 -0.06903 0.10495 20 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 21 6 C 1S 0.30818 0.26574 0.10561 0.14540 -0.19176 22 1PX 0.08557 -0.18384 -0.14761 -0.00134 0.05211 23 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 24 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 25 7 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 26 8 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 27 9 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 28 10 H 1S 0.15553 0.17755 0.05646 0.11268 -0.16631 29 11 C 1S -0.32728 0.32719 -0.16772 0.10095 -0.24095 30 1PX 0.03949 0.09165 -0.07832 0.16432 -0.11443 31 1PY 0.00041 0.01057 0.15467 0.00905 0.03072 32 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 33 12 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 34 13 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 35 14 C 1S 0.37824 0.26299 -0.15397 -0.11639 0.20961 36 1PX -0.01654 0.09878 -0.03094 -0.14313 0.11432 37 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 38 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09786 39 15 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17107 40 16 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 41 17 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 42 1PX -0.03125 -0.04679 0.00922 0.08625 0.05599 43 1PY 0.03600 0.02006 -0.03590 -0.24659 -0.16209 44 1PZ 0.03223 0.06667 -0.02040 -0.03961 0.01664 45 18 S 1S -0.03711 0.01418 0.00794 0.41392 0.31697 46 1PX 0.04397 -0.04526 0.00498 -0.07479 -0.00701 47 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 48 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 49 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 54 19 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 55 1PX 0.00663 -0.01564 0.00520 -0.19167 -0.15647 56 1PY 0.00847 -0.01254 0.00732 0.05159 0.06851 57 1PZ -0.00957 0.02528 -0.01154 -0.04636 -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 -0.00753 0.07970 0.17719 0.00424 0.00149 2 1PX -0.12527 -0.20477 0.06594 -0.09696 0.06562 3 1PY 0.25010 -0.18299 -0.20865 -0.02375 -0.07553 4 1PZ -0.05739 -0.09876 0.03372 0.08258 0.11038 5 2 C 1S -0.10299 -0.02736 -0.21074 -0.00371 0.03514 6 1PX -0.15024 0.07587 -0.14925 -0.06066 -0.17247 7 1PY 0.07303 0.27014 0.03601 0.01854 0.08694 8 1PZ -0.06406 0.05656 -0.06072 0.23564 0.05458 9 3 C 1S -0.09592 -0.01551 0.21243 0.01719 0.06751 10 1PX -0.11851 0.18831 0.11581 -0.07689 -0.14035 11 1PY -0.14140 -0.20250 0.13188 0.00399 -0.14858 12 1PZ -0.05576 0.10835 0.04903 0.23940 0.02314 13 4 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 14 1PX -0.00478 -0.25132 0.03362 -0.08447 0.05738 15 1PY -0.27970 0.06209 -0.22375 -0.04683 0.00831 16 1PZ -0.00071 -0.12403 0.01627 0.08630 0.08611 17 5 C 1S -0.04183 -0.02306 0.19246 0.01159 -0.01725 18 1PX 0.32493 0.00226 -0.13979 0.00300 -0.14043 19 1PY -0.04234 0.31659 0.03664 0.02906 0.02781 20 1PZ 0.16629 0.00452 -0.07112 0.09383 -0.02216 21 6 C 1S -0.03269 -0.03112 -0.18268 -0.00426 -0.02844 22 1PX 0.27513 0.12697 0.10998 0.00956 -0.16906 23 1PY 0.18980 -0.27659 0.12774 -0.00342 -0.10031 24 1PZ 0.14156 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0.47030 44 1PZ 0.11509 0.14721 -0.01703 -0.27906 0.06447 45 18 S 1S -0.00361 -0.03349 -0.02013 -0.07740 -0.01229 46 1PX -0.01563 -0.05018 -0.02916 0.20606 0.31405 47 1PY -0.03578 0.00324 -0.01831 0.30813 -0.12390 48 1PZ 0.10652 0.12519 0.02459 -0.27355 0.02471 49 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 50 1D+1 -0.00109 -0.00387 0.00299 -0.01030 0.02040 51 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 52 1D+2 0.00130 0.00340 -0.00630 -0.03316 0.04816 53 1D-2 0.00734 -0.00049 -0.00743 0.03786 0.02841 54 19 O 1S -0.03601 0.03204 0.02087 0.06370 -0.31547 55 1PX -0.04660 0.01051 0.00252 0.27862 -0.38454 56 1PY -0.00606 -0.00707 -0.03694 0.20122 0.17806 57 1PZ 0.05933 0.09076 0.04090 -0.17360 -0.19018 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S 0.02207 0.06662 0.00118 0.05271 0.06195 2 1PX 0.19073 -0.11509 -0.05727 -0.08160 0.08317 3 1PY -0.00745 0.43538 -0.00570 -0.11334 -0.10033 4 1PZ 0.12515 -0.02581 -0.03863 -0.04607 0.21006 5 2 C 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0.28039 -0.05409 -0.05891 45 18 S 1S -0.08459 -0.01279 -0.09969 -0.00941 0.04064 46 1PX -0.06169 0.02729 0.21434 0.00941 -0.10210 47 1PY 0.22066 -0.00730 0.14117 0.03336 -0.15835 48 1PZ 0.34472 0.01221 0.26333 0.04899 -0.03997 49 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 50 1D+1 0.00739 0.00589 0.02287 0.00838 -0.00145 51 1D-1 0.03561 -0.00643 0.02981 -0.00828 -0.01528 52 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00606 53 1D-2 0.03918 0.00125 0.06339 0.01591 -0.05733 54 19 O 1S 0.08895 -0.02425 -0.14030 -0.00533 0.01100 55 1PX 0.13374 -0.03734 -0.13287 -0.00412 -0.10335 56 1PY 0.13581 0.01142 0.36543 0.06516 -0.26206 57 1PZ 0.40531 0.00891 0.15475 0.07319 -0.04533 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 1 1 C 1S -0.04255 0.00914 0.00406 -0.02363 0.00198 2 1PX -0.21457 0.27124 0.14793 -0.06144 -0.02134 3 1PY 0.06245 0.09366 -0.01139 -0.31831 0.04188 4 1PZ 0.22207 0.18788 -0.20586 0.01900 -0.00894 5 2 C 1S 0.03790 0.05385 0.01221 0.00549 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H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633182 Mulliken charges: 1 1 C -0.259797 2 C 0.204514 3 C -0.142556 4 C -0.069775 5 C -0.221143 6 C -0.055100 7 H 0.160587 8 H 0.143322 9 H 0.154486 10 H 0.141273 11 C -0.543461 12 H 0.178583 13 H 0.176692 14 C -0.089146 15 H 0.147594 16 H 0.147765 17 O -0.638806 18 S 1.198149 19 O -0.633182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099210 2 C 0.204514 3 C -0.142556 4 C 0.073547 5 C -0.066656 6 C 0.086173 11 C -0.188186 14 C 0.206213 17 O -0.638806 18 S 1.198149 19 O -0.633182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373159755920D+02 E-N=-6.031487522541D+02 KE=-3.430471220378D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101675 -1.079845 3 O -1.080562 -0.893065 4 O -1.018450 -1.014050 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848906 -0.859793 8 O -0.775896 -0.777238 9 O -0.747677 -0.660447 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578996 13 O -0.593757 -0.609627 14 O -0.561410 -0.453686 15 O -0.544897 -0.420808 16 O -0.540172 -0.425708 17 O -0.531518 -0.525534 18 O -0.518624 -0.427110 19 O -0.513118 -0.530803 20 O -0.496814 -0.469512 21 O -0.481656 -0.445771 22 O -0.457806 -0.442640 23 O -0.443670 -0.332509 24 O -0.436215 -0.436624 25 O -0.427615 -0.277547 26 O -0.401412 -0.384029 27 O -0.380389 -0.366194 28 O -0.343876 -0.288711 29 O -0.312835 -0.335547 30 V -0.038823 -0.289051 31 V -0.013121 -0.177995 32 V 0.022819 -0.163617 33 V 0.030636 -0.238921 34 V 0.040733 -0.195664 35 V 0.088662 -0.205864 36 V 0.100918 -0.068894 37 V 0.138643 -0.214490 38 V 0.140114 -0.210251 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179584 -0.216213 42 V 0.185503 -0.207823 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209841 -0.244579 47 V 0.210876 -0.255889 48 V 0.212360 -0.238423 49 V 0.219695 -0.221974 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279216 -0.063812 54 V 0.288617 -0.119637 55 V 0.294512 -0.095717 56 V 0.299856 -0.102749 57 V 0.331063 -0.035810 Total kinetic energy from orbitals=-3.430471220378D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|JD2615|11-Mar-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,-1.5923430311,-1.5421 615538,0.091961839|C,-0.5957089651,-0.6216874996,0.6344338727|C,-0.871 7612865,0.8076812613,0.5319824964|C,-2.109320954,1.2249337808,-0.11777 25236|C,-3.0048229641,0.3242664533,-0.5875190995|C,-2.7375195793,-1.09 44401832,-0.4756028903|H,-1.3821652472,-2.6072303023,0.1810122278|H,-2 .2881842168,2.2976760274,-0.1997815309|H,-3.9363110615,0.6318318758,-1 .0573687469|H,-3.4883361535,-1.7828307882,-0.8639911811|C,0.6123051361 ,-1.0902419616,1.0851409283|H,1.2370070467,-0.5400711169,1.7811633171| H,0.8521547811,-2.1459293796,1.082762134|C,0.0724000033,1.7343578572,0 .8900428615|H,0.8929470813,1.5326754706,1.5689385843|H,-0.0188211385,2 .7814397942,0.625700392|O,1.4800913828,1.1608414355,-0.5260460508|S,1. 9813449376,-0.2017130512,-0.6043357023|O,3.2434052287,-0.7154221198,-0 .1775729278||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=9.3 78e-009|RMSF=3.187e-006|Dipole=-1.1055552,0.2419388,-0.1456725|PG=C01 [X(C8H8O2S1)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 16:45:20 2018. 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=2,75=-5,116=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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5923430311,-1.5421615538,0.091961839 C,0,-0.5957089651,-0.6216874996,0.6344338727 C,0,-0.8717612865,0.8076812613,0.5319824964 C,0,-2.109320954,1.2249337808,-0.1177725236 C,0,-3.0048229641,0.3242664533,-0.5875190995 C,0,-2.7375195793,-1.0944401832,-0.4756028903 H,0,-1.3821652472,-2.6072303023,0.1810122278 H,0,-2.2881842168,2.2976760274,-0.1997815309 H,0,-3.9363110615,0.6318318758,-1.0573687469 H,0,-3.4883361535,-1.7828307882,-0.8639911811 C,0,0.6123051361,-1.0902419616,1.0851409283 H,0,1.2370070467,-0.5400711169,1.7811633171 H,0,0.8521547811,-2.1459293796,1.082762134 C,0,0.0724000033,1.7343578572,0.8900428615 H,0,0.8929470813,1.5326754706,1.5689385843 H,0,-0.0188211385,2.7814397942,0.625700392 O,0,1.4800913828,1.1608414355,-0.5260460508 S,0,1.9813449376,-0.2017130512,-0.6043357023 O,0,3.2434052287,-0.7154221198,-0.1775729278 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3543 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3719 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.0775 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6094 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0023 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3786 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5123 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.4944 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.6114 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1583 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.9029 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.4923 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6885 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9991 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3092 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.183 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8776 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.9393 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5296 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.646 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 122.9925 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 121.8319 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 111.6102 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 124.0099 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 122.1095 calculate D2E/DX2 analytically ! ! A24 A(3,14,17) 95.8576 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.3442 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 82.1033 calculate D2E/DX2 analytically ! ! A27 A(16,14,17) 99.0614 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 121.9397 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.7399 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.5747 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -173.594 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4556 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 7.5251 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1535 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8967 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9855 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0646 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8079 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.1767 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 172.1285 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -0.2403 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -158.8322 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -1.9255 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 28.4394 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -174.654 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 1.6937 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -178.9459 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 174.0951 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) -6.5445 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) -22.5943 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) 166.3711 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,17) 61.8172 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,15) 165.2147 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,16) -5.82 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,17) -110.3739 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -1.1709 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 178.945 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) 179.4961 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.388 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.2779 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.7703 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.6107 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3411 calculate D2E/DX2 analytically ! ! D35 D(3,14,17,18) -56.6408 calculate D2E/DX2 analytically ! ! D36 D(15,14,17,18) 66.9615 calculate D2E/DX2 analytically ! ! D37 D(16,14,17,18) 179.48 calculate D2E/DX2 analytically ! ! D38 D(14,17,18,19) -104.2963 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 -1.592343 -1.542162 0.091962 2 6 0 -0.595709 -0.621687 0.634434 3 6 0 -0.871761 0.807681 0.531982 4 6 0 -2.109321 1.224934 -0.117773 5 6 0 -3.004823 0.324266 -0.587519 6 6 0 -2.737520 -1.094440 -0.475603 7 1 0 -1.382165 -2.607230 0.181012 8 1 0 -2.288184 2.297676 -0.199782 9 1 0 -3.936311 0.631832 -1.057369 10 1 0 -3.488336 -1.782831 -0.863991 11 6 0 0.612305 -1.090242 1.085141 12 1 0 1.237007 -0.540071 1.781163 13 1 0 0.852155 -2.145929 1.082762 14 6 0 0.072400 1.734358 0.890043 15 1 0 0.892947 1.532675 1.568939 16 1 0 -0.018821 2.781440 0.625700 17 8 0 1.480091 1.160841 -0.526046 18 16 0 1.981345 -0.201713 -0.604336 19 8 0 3.243405 -0.715422 -0.177573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461105 0.000000 3 C 2.496922 1.459382 0.000000 4 C 2.822777 2.503367 1.458710 0.000000 5 C 2.437283 2.862137 2.457016 1.354174 0.000000 6 C 1.354258 2.458257 2.848570 2.429439 1.448000 7 H 1.089255 2.183228 3.470636 3.911970 3.437635 8 H 3.913267 3.476071 2.182159 1.090639 2.135007 9 H 3.397263 3.948814 3.456649 2.138341 1.087670 10 H 2.136951 3.458442 3.937761 3.391928 2.179468 11 C 2.459900 1.371852 2.471953 3.770184 4.228740 12 H 3.444243 2.163446 2.797104 4.233097 4.934659 13 H 2.705881 2.149563 3.463966 4.644819 4.875242 14 C 3.760835 2.462246 1.370539 2.456646 3.693352 15 H 4.220515 2.780409 2.171426 3.457356 4.615536 16 H 4.631887 3.451688 2.152211 2.710286 4.052877 17 O 4.138600 2.972048 2.602952 3.613126 4.562685 18 S 3.879804 2.890006 3.232694 4.359543 5.013862 19 O 4.913309 3.925167 4.444987 5.693877 6.347390 6 7 8 9 10 6 C 0.000000 7 H 2.134634 0.000000 8 H 3.432846 5.002397 0.000000 9 H 2.180726 4.306829 2.495359 0.000000 10 H 1.090162 2.491510 4.304890 2.463468 0.000000 11 C 3.695574 2.663947 4.641320 5.314677 4.592826 12 H 4.604040 3.700499 4.940033 6.016132 5.556092 13 H 4.052147 2.453189 5.590374 5.935109 4.770907 14 C 4.214586 4.633344 2.660339 4.591050 5.303404 15 H 4.925665 4.923545 3.719300 5.570525 6.008941 16 H 4.860724 5.576219 2.462815 4.774962 5.923621 17 O 4.782999 4.784434 3.949524 5.468050 5.784867 18 S 4.804291 4.209096 4.963818 5.993220 5.699541 19 O 6.000328 5.010332 6.299027 7.357816 6.850319 11 12 13 14 15 11 C 0.000000 12 H 1.085075 0.000000 13 H 1.082594 1.792946 0.000000 14 C 2.882347 2.706184 3.962548 0.000000 15 H 2.681887 2.111799 3.710817 1.083915 0.000000 16 H 3.949598 3.734251 5.024587 1.083780 1.811196 17 O 2.901095 2.876701 3.730590 2.077456 2.207252 18 S 2.349060 2.521732 2.810933 3.102516 2.985939 19 O 2.942384 2.809454 3.058247 4.146866 3.691734 16 17 18 19 16 H 0.000000 17 O 2.489899 0.000000 18 S 3.796426 1.453939 0.000000 19 O 4.849269 2.598283 1.427872 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 -1.565606 -1.555286 0.124633 2 6 0 -0.584631 -0.606429 0.646347 3 6 0 -0.885375 0.815464 0.513796 4 6 0 -2.130395 1.197395 -0.143386 5 6 0 -3.010546 0.271629 -0.592920 6 6 0 -2.718726 -1.139555 -0.451124 7 1 0 -1.337022 -2.614436 0.236103 8 1 0 -2.327798 2.264905 -0.248013 9 1 0 -3.947524 0.553019 -1.068226 10 1 0 -3.457820 -1.848898 -0.823986 11 6 0 0.631597 -1.044390 1.105649 12 1 0 1.247190 -0.468838 1.789150 13 1 0 0.889624 -2.095598 1.125481 14 6 0 0.042902 1.765690 0.851064 15 1 0 0.867272 1.592681 1.533233 16 1 0 -0.066554 2.805178 0.564599 17 8 0 1.459308 1.186500 -0.553983 18 16 0 1.983943 -0.168571 -0.603791 19 8 0 3.254971 -0.651248 -0.167523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113409 0.6908561 0.5919435 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.958567014756 -2.939064501415 0.235521436471 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 -1.104792382288 -1.145984787082 1.221418730325 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 -1.673116633409 1.541003412325 0.970934385092 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 -4.025863710605 2.262747959077 -0.270960714967 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 -5.689106524339 0.513303688420 -1.120455610971 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 -5.137648286224 -2.153447706185 -0.852500681466 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 -2.526604766142 -4.940568617673 0.446170515950 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 -4.398899991096 4.280050710422 -0.468677374606 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 -7.459738805887 1.045055299383 -2.018654622647 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 -6.534332080374 -3.493911516779 -1.557108749139 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 1.193544800671 -1.973610921186 2.089374602704 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 H12 Shell 12 S 6 bf 33 - 33 2.356847400386 -0.885976101913 3.381003437828 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 H13 Shell 13 S 6 bf 34 - 34 1.681146012295 -3.960105904859 2.126850532070 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 C14 Shell 14 SP 6 bf 35 - 38 0.081072393453 3.336670636703 1.608278224472 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 H15 Shell 15 S 6 bf 39 - 39 1.638906266281 3.009731722631 2.897390772887 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 -0.125768575971 5.301018737092 1.066936832496 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 O17 Shell 17 SP 6 bf 41 - 44 2.757691944854 2.242159691254 -1.046875382147 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 S18 Shell 18 SPD 6 bf 45 - 53 3.749108635558 -0.318552589743 -1.140999126385 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 O19 Shell 19 SP 6 bf 54 - 57 6.151004369717 -1.230679638299 -0.316573061933 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 337.3159755920 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_TS.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) = -0.372778215177E-02 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -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 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -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 0.15607 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 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.02044 0.31354 -0.15229 0.15302 -0.36895 2 1PX 0.01011 -0.00934 0.02580 -0.16206 -0.04618 3 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 4 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 5 2 C 1S 0.06749 0.38694 -0.10600 -0.27090 -0.31983 6 1PX 0.02935 -0.04239 0.05035 -0.15110 -0.04395 7 1PY 0.00787 0.04435 0.00588 -0.07191 0.19086 8 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 9 3 C 1S 0.04703 0.38665 -0.09378 -0.29622 0.27742 10 1PX 0.02075 -0.01402 0.05371 -0.17129 -0.05059 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 13 4 C 1S 0.01235 0.31333 -0.14636 0.12573 0.39194 14 1PX 0.00714 0.03504 0.00819 -0.14048 0.02506 15 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 16 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 17 5 C 1S 0.00692 0.28449 -0.16339 0.35598 0.19455 18 1PX 0.00475 0.10053 -0.04688 0.03777 0.05233 19 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 20 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 21 6 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 22 1PX 0.00532 0.08267 -0.03733 0.01595 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0.04834 0.06495 -0.01665 43 1PY -0.21446 -0.04576 -0.17578 -0.05216 0.01446 44 1PZ 0.01634 0.01603 -0.00723 -0.04666 0.01550 45 18 S 1S 0.62413 -0.03483 0.04120 0.03670 -0.00784 46 1PX 0.15322 -0.15557 -0.28715 0.00746 0.03910 47 1PY 0.12469 0.09537 0.32012 0.08975 0.01915 48 1PZ 0.11731 -0.01004 -0.05770 -0.04703 -0.01498 49 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 50 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 51 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 52 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 53 1D-2 -0.07479 0.00616 -0.00818 -0.01074 -0.00621 54 19 O 1S 0.47653 -0.24403 -0.49700 -0.03439 0.04954 55 1PX -0.23622 0.07413 0.13657 0.01029 -0.00386 56 1PY 0.11709 -0.02569 -0.02515 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 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.26833 -0.20911 -0.29715 -0.04865 0.12729 2 1PX -0.17806 -0.11895 -0.02563 -0.16422 0.19339 3 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 4 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 5 2 C 1S -0.15307 -0.16656 0.20026 -0.16261 0.13015 6 1PX -0.14889 0.23833 -0.02315 0.05170 -0.10686 7 1PY 0.04239 -0.03093 0.31807 0.09735 -0.10792 8 1PZ -0.06094 0.10571 0.00151 0.00068 -0.07646 9 3 C 1S 0.10517 -0.20156 0.22713 0.13987 -0.15582 10 1PX 0.14443 0.18321 0.10338 -0.08941 0.12489 11 1PY 0.13547 0.11250 -0.28260 0.08296 -0.06003 12 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 13 4 C 1S -0.29640 -0.17197 -0.28256 0.08110 -0.10916 14 1PX 0.14321 -0.15736 0.06829 0.15534 -0.19428 15 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 16 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10094 17 5 C 1S -0.25337 0.30968 0.09791 -0.16778 0.18873 18 1PX -0.03509 -0.12680 -0.06213 0.05787 -0.07495 19 1PY -0.20858 -0.13696 -0.22855 -0.06903 0.10495 20 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 21 6 C 1S 0.30818 0.26574 0.10561 0.14540 -0.19176 22 1PX 0.08557 -0.18384 -0.14761 -0.00134 0.05211 23 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 24 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 25 7 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 26 8 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 27 9 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 28 10 H 1S 0.15553 0.17755 0.05646 0.11268 -0.16631 29 11 C 1S -0.32728 0.32719 -0.16772 0.10095 -0.24095 30 1PX 0.03949 0.09165 -0.07832 0.16432 -0.11443 31 1PY 0.00041 0.01057 0.15467 0.00905 0.03072 32 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 33 12 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 34 13 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 35 14 C 1S 0.37824 0.26299 -0.15397 -0.11639 0.20961 36 1PX -0.01654 0.09878 -0.03094 -0.14313 0.11432 37 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 38 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09786 39 15 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17107 40 16 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 41 17 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 42 1PX -0.03125 -0.04679 0.00922 0.08625 0.05599 43 1PY 0.03600 0.02006 -0.03590 -0.24659 -0.16209 44 1PZ 0.03223 0.06667 -0.02040 -0.03961 0.01664 45 18 S 1S -0.03711 0.01418 0.00794 0.41392 0.31697 46 1PX 0.04397 -0.04526 0.00498 -0.07479 -0.00701 47 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 48 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 49 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 54 19 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 55 1PX 0.00663 -0.01564 0.00520 -0.19167 -0.15647 56 1PY 0.00847 -0.01254 0.00732 0.05159 0.06851 57 1PZ -0.00957 0.02528 -0.01154 -0.04636 -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 -0.00753 0.07970 0.17719 0.00424 0.00149 2 1PX -0.12527 -0.20477 0.06594 -0.09696 0.06562 3 1PY 0.25010 -0.18299 -0.20865 -0.02375 -0.07553 4 1PZ -0.05739 -0.09876 0.03372 0.08258 0.11038 5 2 C 1S -0.10299 -0.02736 -0.21074 -0.00371 0.03514 6 1PX -0.15024 0.07587 -0.14925 -0.06066 -0.17247 7 1PY 0.07303 0.27014 0.03601 0.01854 0.08694 8 1PZ -0.06406 0.05656 -0.06072 0.23564 0.05458 9 3 C 1S -0.09592 -0.01551 0.21243 0.01719 0.06751 10 1PX -0.11851 0.18831 0.11581 -0.07689 -0.14035 11 1PY -0.14140 -0.20250 0.13188 0.00399 -0.14858 12 1PZ -0.05576 0.10835 0.04903 0.23940 0.02314 13 4 C 1S -0.00205 0.07564 -0.17456 -0.00557 0.01402 14 1PX -0.00478 -0.25132 0.03362 -0.08447 0.05738 15 1PY -0.27970 0.06209 -0.22375 -0.04683 0.00831 16 1PZ -0.00071 -0.12403 0.01627 0.08630 0.08611 17 5 C 1S -0.04183 -0.02306 0.19246 0.01159 -0.01725 18 1PX 0.32493 0.00226 -0.13979 0.00300 -0.14043 19 1PY -0.04234 0.31659 0.03664 0.02906 0.02781 20 1PZ 0.16629 0.00452 -0.07112 0.09383 -0.02216 21 6 C 1S -0.03269 -0.03112 -0.18268 -0.00426 -0.02844 22 1PX 0.27513 0.12697 0.10998 0.00956 -0.16906 23 1PY 0.18980 -0.27659 0.12774 -0.00342 -0.10031 24 1PZ 0.14156 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0.47030 44 1PZ 0.11509 0.14721 -0.01703 -0.27906 0.06447 45 18 S 1S -0.00361 -0.03349 -0.02013 -0.07740 -0.01229 46 1PX -0.01563 -0.05018 -0.02916 0.20606 0.31405 47 1PY -0.03578 0.00324 -0.01831 0.30813 -0.12390 48 1PZ 0.10652 0.12519 0.02459 -0.27355 0.02471 49 1D 0 0.01297 0.00984 0.00221 -0.01956 0.00900 50 1D+1 -0.00109 -0.00387 0.00299 -0.01030 0.02040 51 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00240 52 1D+2 0.00130 0.00340 -0.00630 -0.03316 0.04816 53 1D-2 0.00734 -0.00049 -0.00743 0.03786 0.02841 54 19 O 1S -0.03601 0.03204 0.02087 0.06370 -0.31547 55 1PX -0.04660 0.01051 0.00252 0.27862 -0.38454 56 1PY -0.00606 -0.00707 -0.03694 0.20122 0.17806 57 1PZ 0.05933 0.09076 0.04090 -0.17360 -0.19018 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S 0.02207 0.06662 0.00118 0.05271 0.06195 2 1PX 0.19073 -0.11509 -0.05727 -0.08160 0.08317 3 1PY -0.00745 0.43538 -0.00570 -0.11334 -0.10033 4 1PZ 0.12515 -0.02581 -0.03863 -0.04607 0.21006 5 2 C 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0.28039 -0.05409 -0.05891 45 18 S 1S -0.08459 -0.01279 -0.09969 -0.00941 0.04064 46 1PX -0.06169 0.02729 0.21434 0.00941 -0.10210 47 1PY 0.22066 -0.00730 0.14117 0.03336 -0.15835 48 1PZ 0.34472 0.01221 0.26333 0.04899 -0.03997 49 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 50 1D+1 0.00739 0.00589 0.02287 0.00838 -0.00145 51 1D-1 0.03561 -0.00643 0.02981 -0.00828 -0.01528 52 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00606 53 1D-2 0.03918 0.00125 0.06339 0.01591 -0.05733 54 19 O 1S 0.08895 -0.02425 -0.14030 -0.00533 0.01100 55 1PX 0.13374 -0.03734 -0.13287 -0.00412 -0.10335 56 1PY 0.13581 0.01142 0.36543 0.06516 -0.26206 57 1PZ 0.40531 0.00891 0.15475 0.07319 -0.04533 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 1 1 C 1S -0.04255 0.00914 0.00406 -0.02363 0.00198 2 1PX -0.21457 0.27124 0.14793 -0.06144 -0.02134 3 1PY 0.06245 0.09366 -0.01139 -0.31831 0.04188 4 1PZ 0.22207 0.18788 -0.20586 0.01900 -0.00894 5 2 C 1S 0.03790 0.05385 0.01221 0.00549 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H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633182 Mulliken charges: 1 1 C -0.259797 2 C 0.204514 3 C -0.142556 4 C -0.069775 5 C -0.221143 6 C -0.055100 7 H 0.160587 8 H 0.143322 9 H 0.154486 10 H 0.141273 11 C -0.543461 12 H 0.178583 13 H 0.176692 14 C -0.089146 15 H 0.147594 16 H 0.147765 17 O -0.638806 18 S 1.198149 19 O -0.633182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099210 2 C 0.204514 3 C -0.142556 4 C 0.073547 5 C -0.066656 6 C 0.086173 11 C -0.188186 14 C 0.206213 17 O -0.638806 18 S 1.198149 19 O -0.633182 APT charges: 1 1 C -0.407803 2 C 0.488927 3 C -0.430144 4 C 0.039186 5 C -0.438993 6 C 0.118595 7 H 0.183926 8 H 0.161256 9 H 0.201005 10 H 0.172898 11 C -0.885579 12 H 0.186820 13 H 0.227720 14 C 0.039383 15 H 0.129420 16 H 0.185739 17 O -0.536320 18 S 1.399850 19 O -0.835901 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.223878 2 C 0.488927 3 C -0.430144 4 C 0.200442 5 C -0.237988 6 C 0.291492 11 C -0.471039 14 C 0.354541 17 O -0.536320 18 S 1.399850 19 O -0.835901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373159755920D+02 E-N=-6.031487522419D+02 KE=-3.430471220214D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101675 -1.079845 3 O -1.080562 -0.893065 4 O -1.018450 -1.014050 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848906 -0.859793 8 O -0.775896 -0.777238 9 O -0.747677 -0.660447 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578996 13 O -0.593757 -0.609627 14 O -0.561410 -0.453686 15 O -0.544897 -0.420808 16 O -0.540172 -0.425708 17 O -0.531518 -0.525534 18 O -0.518624 -0.427110 19 O -0.513118 -0.530803 20 O -0.496814 -0.469512 21 O -0.481656 -0.445771 22 O -0.457806 -0.442640 23 O -0.443670 -0.332509 24 O -0.436215 -0.436624 25 O -0.427615 -0.277547 26 O -0.401412 -0.384029 27 O -0.380389 -0.366194 28 O -0.343876 -0.288711 29 O -0.312835 -0.335547 30 V -0.038823 -0.289051 31 V -0.013121 -0.177995 32 V 0.022819 -0.163617 33 V 0.030636 -0.238921 34 V 0.040733 -0.195664 35 V 0.088662 -0.205864 36 V 0.100918 -0.068894 37 V 0.138643 -0.214490 38 V 0.140114 -0.210251 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179584 -0.216213 42 V 0.185503 -0.207823 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209841 -0.244579 47 V 0.210876 -0.255889 48 V 0.212360 -0.238423 49 V 0.219695 -0.221974 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279216 -0.063812 54 V 0.288617 -0.119637 55 V 0.294512 -0.095717 56 V 0.299856 -0.102749 57 V 0.331063 -0.035810 Total kinetic energy from orbitals=-3.430471220214D+01 Exact polarizability: 159.972 -11.122 117.255 17.454 0.061 47.190 Approx polarizability: 127.264 -14.940 106.598 18.811 -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 --- -351.6882 -1.4624 -0.4150 -0.1949 0.2366 0.5234 Low frequencies --- 1.3129 66.1114 96.0087 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2686729 37.4147300 41.2749659 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 -- -351.6882 66.1114 96.0087 Red. masses -- 7.2550 7.5119 5.8483 Frc consts -- 0.5287 0.0193 0.0318 IR Inten -- 33.3605 3.0370 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 2 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 5 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 8 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 9 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 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 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 13 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 14 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 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 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 18 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 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 -- 107.7788 158.3493 218.2978 Red. masses -- 4.9992 13.1323 5.5489 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9400 6.9541 38.8344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 2 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 4 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 5 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 7 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 8 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 9 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 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 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 13 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 14 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 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 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 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 -- 239.2838 291.8144 304.0014 Red. masses -- 3.7028 10.5482 10.8880 Frc consts -- 0.1249 0.5292 0.5929 IR Inten -- 8.2934 42.1460 109.5473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 2 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 5 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 8 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 9 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 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 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 13 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 14 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 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 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 18 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 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 -- 348.0487 419.6481 436.5593 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6122 4.4549 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 2 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 5 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 6 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 8 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 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 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 13 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 14 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 15 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 16 1 0.29 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 17 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 18 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 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 -- 448.2688 489.3973 558.2152 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6059 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 2 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 4 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 5 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 7 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 9 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 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 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 13 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 14 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 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 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -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 -- 707.5555 712.6895 747.4988 Red. masses -- 1.4219 1.7266 1.1258 Frc consts -- 0.4194 0.5167 0.3706 IR Inten -- 21.3560 0.7097 7.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 2 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 4 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 5 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 8 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 9 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 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 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 13 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 14 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 -0.40 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 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -- 813.7904 822.3785 855.4555 Red. masses -- 1.2854 5.2313 2.8850 Frc consts -- 0.5016 2.0845 1.2439 IR Inten -- 51.7061 5.3822 28.6382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 2 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 5 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 8 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 9 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 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 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 13 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 14 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 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 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 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 -- 893.3517 897.8432 945.4777 Red. masses -- 4.4538 1.6007 1.5382 Frc consts -- 2.0942 0.7603 0.8102 IR Inten -- 84.3037 16.3465 6.3013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 2 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 3 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 4 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 5 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 6 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 7 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 8 1 -0.25 0.07 0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 9 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 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 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 13 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 14 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 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 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 18 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 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 -- 955.6367 962.5815 985.6936 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0109 1.4699 3.7759 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 2 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 5 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 8 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 9 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 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 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 13 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 14 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 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 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 -- 1040.5408 1058.0250 1106.3704 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5080 19.8689 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 2 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 5 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 8 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 9 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 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 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 13 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 14 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 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 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 16 0.03 0.02 0.00 0.01 0.00 0.01 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 -- 1166.9200 1178.5302 1194.4458 Red. masses -- 1.3700 11.5473 1.0587 Frc consts -- 1.0992 9.4495 0.8900 IR Inten -- 11.9879 266.7599 1.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 2 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 5 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 8 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 9 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 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 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 13 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 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 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 18 16 0.01 -0.01 0.00 0.29 -0.24 0.07 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 -- 1271.4440 1301.9219 1322.5821 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0051 27.1084 23.0334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 2 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 4 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 5 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 6 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 7 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 8 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 9 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 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 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 13 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 1359.6750 1382.1731 1448.0939 Red. masses -- 1.9049 1.9546 6.5208 Frc consts -- 2.0749 2.2001 8.0565 IR Inten -- 7.2004 14.5382 16.7497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 2 6 0.04 0.09 0.03 0.04 0.09 0.02 0.11 0.35 0.06 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 4 6 0.10 -0.06 0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 5 6 0.03 0.07 0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 0.19 0.00 7 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 0.02 0.05 0.02 9 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 0.15 0.39 0.08 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 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 -0.06 0.04 0.00 13 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 0.22 0.09 0.10 14 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 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 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 -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 -- 1572.6919 1651.0686 1658.7904 Red. masses -- 8.3351 9.6259 9.8552 Frc consts -- 12.1464 15.4604 15.9772 IR Inten -- 140.3558 98.4871 18.0639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 2 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 5 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 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 -0.15 0.18 -0.06 0.08 12 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 13 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 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 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 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 -- 1734.2683 2707.7571 2709.9238 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6880 34.7791 63.6489 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.28 0.14 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 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 8 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 9 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 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 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 13 1 0.00 -0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 14 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 2746.8366 2756.4946 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5712 50.1982 71.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 5 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 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 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 13 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2761.2228 2765.5644 2776.0026 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1404 209.4993 111.9513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 5 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 8 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 9 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 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 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 13 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 14 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 897.282592612.325793048.84023 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): 2.01134 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.13 155.07 227.83 314.08 (Kelvin) 344.28 419.86 437.39 500.76 603.78 628.11 644.96 704.13 803.15 1018.01 1025.40 1075.48 1170.86 1183.22 1230.81 1285.33 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.75 2375.52 2386.63 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 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= 0.139343 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 99.478 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 27.865 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 0.856618D-44 -44.067213 -101.468507 Total V=0 0.399939D+17 16.601994 38.227504 Vib (Bot) 0.104564D-57 -57.980619 -133.505309 Vib (Bot) 1 0.312123D+01 0.494326 1.138227 Vib (Bot) 2 0.213921D+01 0.330254 0.760437 Vib (Bot) 3 0.190119D+01 0.279024 0.642477 Vib (Bot) 4 0.127735D+01 0.106310 0.244789 Vib (Bot) 5 0.906763D+00 -0.042506 -0.097874 Vib (Bot) 6 0.819716D+00 -0.086337 -0.198797 Vib (Bot) 7 0.654675D+00 -0.183974 -0.423616 Vib (Bot) 8 0.624163D+00 -0.204702 -0.471344 Vib (Bot) 9 0.530767D+00 -0.275096 -0.633432 Vib (Bot) 10 0.418533D+00 -0.378270 -0.870999 Vib (Bot) 11 0.397068D+00 -0.401135 -0.923649 Vib (Bot) 12 0.383092D+00 -0.416697 -0.959481 Vib (Bot) 13 0.338974D+00 -0.469833 -1.081831 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276862 Vib (V=0) 0.488189D+03 2.688588 6.190702 Vib (V=0) 1 0.366102D+01 0.563602 1.297743 Vib (V=0) 2 0.269687D+01 0.430860 0.992091 Vib (V=0) 3 0.246583D+01 0.391964 0.902530 Vib (V=0) 4 0.187172D+01 0.272242 0.626860 Vib (V=0) 5 0.153548D+01 0.186244 0.428843 Vib (V=0) 6 0.146017D+01 0.164405 0.378556 Vib (V=0) 7 0.132377D+01 0.121813 0.280485 Vib (V=0) 8 0.129974D+01 0.113855 0.262162 Vib (V=0) 9 0.122919D+01 0.089618 0.206353 Vib (V=0) 10 0.115205D+01 0.061472 0.141543 Vib (V=0) 11 0.113848D+01 0.056327 0.129698 Vib (V=0) 12 0.112989D+01 0.053035 0.122119 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956956D+06 5.980892 13.771513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001069 0.000000188 0.000000694 2 6 -0.000001714 0.000001910 -0.000002012 3 6 -0.000006312 -0.000006059 0.000000103 4 6 0.000001962 0.000000589 0.000001844 5 6 -0.000000478 -0.000001817 -0.000000432 6 6 -0.000000819 0.000001222 -0.000000364 7 1 -0.000000009 0.000000031 -0.000000072 8 1 -0.000000050 -0.000000047 -0.000000002 9 1 0.000000062 0.000000005 -0.000000007 10 1 0.000000025 0.000000004 0.000000009 11 6 0.000004060 0.000002365 -0.000000936 12 1 -0.000000249 -0.000000570 -0.000000910 13 1 0.000000240 0.000000812 -0.000000639 14 6 0.000012253 0.000000467 -0.000009823 15 1 -0.000001028 -0.000000179 0.000002331 16 1 -0.000001859 0.000001148 0.000001937 17 8 -0.000005120 0.000007998 0.000004732 18 16 -0.000001536 -0.000007987 0.000003199 19 8 -0.000000498 -0.000000078 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012253 RMS 0.000003187 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017419 RMS 0.000003553 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 --- -0.04917 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20326 0.24760 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27991 0.28044 Eigenvalues --- 0.31122 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64045 0.64520 0.67272 0.71104 Eigenvalues --- 0.96924 Eigenvectors required to have negative eigenvalues: R17 D15 D13 D21 R18 1 -0.74602 0.32285 0.27505 -0.21023 0.16784 D24 A29 R5 R4 R7 1 -0.16632 -0.15393 0.12894 -0.11368 0.11287 Angle between quadratic step and forces= 97.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R2 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R5 2.59242 0.00000 0.00000 -0.00002 -0.00002 2.59240 R6 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R7 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R8 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92582 -0.00001 0.00000 0.00020 0.00020 3.92602 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A2 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A3 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A4 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A5 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A6 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.11015 -0.00001 0.00000 0.00000 0.00000 2.11016 A9 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A10 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A24 1.67303 -0.00001 0.00000 0.00002 0.00002 1.67305 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.43297 0.00000 0.00000 -0.00008 -0.00008 1.43289 A27 1.72895 0.00001 0.00000 0.00008 0.00008 1.72903 A28 2.12825 -0.00002 0.00000 -0.00002 -0.00002 2.12823 A29 2.24694 0.00000 0.00000 0.00003 0.00003 2.24697 D1 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D2 -3.02979 0.00000 0.00000 -0.00004 -0.00004 -3.02983 D3 -3.13209 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D4 0.13134 0.00000 0.00000 -0.00004 -0.00004 0.13130 D5 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D6 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D7 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D8 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D9 -0.01410 0.00000 0.00000 0.00003 0.00003 -0.01407 D10 -3.02250 0.00000 0.00000 0.00001 0.00001 -3.02249 D11 3.00421 0.00000 0.00000 0.00006 0.00006 3.00427 D12 -0.00419 0.00000 0.00000 0.00004 0.00004 -0.00415 D13 -2.77214 0.00000 0.00000 -0.00011 -0.00011 -2.77225 D14 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D15 0.49636 0.00000 0.00000 -0.00014 -0.00014 0.49622 D16 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D17 0.02956 0.00000 0.00000 -0.00003 -0.00003 0.02953 D18 -3.12320 0.00000 0.00000 -0.00002 -0.00002 -3.12322 D19 3.03853 0.00000 0.00000 -0.00001 -0.00001 3.03852 D20 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D21 -0.39434 0.00000 0.00000 0.00006 0.00006 -0.39428 D22 2.90372 0.00000 0.00000 0.00008 0.00008 2.90380 D23 1.07891 -0.00001 0.00000 -0.00003 -0.00003 1.07889 D24 2.88354 0.00000 0.00000 0.00005 0.00005 2.88359 D25 -0.10158 0.00000 0.00000 0.00006 0.00006 -0.10151 D26 -1.92639 -0.00001 0.00000 -0.00004 -0.00004 -1.92643 D27 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D28 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D29 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D30 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D31 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D32 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D33 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D34 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D35 -0.98857 0.00000 0.00000 0.00011 0.00011 -0.98845 D36 1.16870 0.00000 0.00000 0.00011 0.00011 1.16881 D37 3.13252 0.00000 0.00000 0.00009 0.00009 3.13261 D38 -1.82031 0.00000 0.00000 -0.00010 -0.00010 -1.82041 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy= 8.522765D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3543 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3719 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0839 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(14,17) 2.0775 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6094 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0023 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5123 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.4944 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.6114 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1583 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.9029 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.4923 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6885 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9991 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3092 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.183 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8776 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9393 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5296 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.646 -DE/DX = 0.0 ! ! A19 A(2,11,12) 122.9925 -DE/DX = 0.0 ! ! A20 A(2,11,13) 121.8319 -DE/DX = 0.0 ! ! A21 A(12,11,13) 111.6102 -DE/DX = 0.0 ! ! A22 A(3,14,15) 124.0099 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.1095 -DE/DX = 0.0 ! ! A24 A(3,14,17) 95.8576 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.3442 -DE/DX = 0.0 ! ! A26 A(15,14,17) 82.1033 -DE/DX = 0.0 ! ! A27 A(16,14,17) 99.0614 -DE/DX = 0.0 ! ! A28 A(14,17,18) 121.9397 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7399 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5747 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -173.594 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4556 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 7.5251 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1535 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8967 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9855 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0646 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8079 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -173.1767 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 172.1285 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -0.2403 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -158.8322 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -1.9255 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 28.4394 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -174.654 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 1.6937 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -178.9459 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 174.0951 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) -6.5445 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) -22.5943 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) 166.3711 -DE/DX = 0.0 ! ! D23 D(2,3,14,17) 61.8172 -DE/DX = 0.0 ! ! D24 D(4,3,14,15) 165.2147 -DE/DX = 0.0 ! ! D25 D(4,3,14,16) -5.82 -DE/DX = 0.0 ! ! D26 D(4,3,14,17) -110.3739 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -1.1709 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 178.945 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) 179.4961 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.388 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.2779 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.7703 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.6107 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3411 -DE/DX = 0.0 ! ! D35 D(3,14,17,18) -56.6408 -DE/DX = 0.0 ! ! D36 D(15,14,17,18) 66.9615 -DE/DX = 0.0 ! ! D37 D(16,14,17,18) 179.48 -DE/DX = 0.0 ! ! 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