Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9464. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_en do.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -2.56383 -1.09485 -0.26664 C -1.50047 -1.38803 0.52104 C -0.51857 -0.37217 0.8871 C -0.72162 0.97432 0.37686 C -1.86181 1.2189 -0.493 C -2.75155 0.24 -0.79022 H -3.30153 -1.85232 -0.53151 H -1.344 -2.39288 0.9111 H -1.97949 2.22857 -0.88719 H -3.6149 0.42307 -1.4255 O 1.75971 1.13376 -0.37426 S 2.06394 -0.29174 -0.30867 O 1.79454 -1.34459 -1.22913 C 0.2274 1.95379 0.57875 H 0.20545 2.89102 0.03399 H 0.91559 1.95216 1.41893 C 0.6267 -0.72169 1.5647 H 1.22363 -0.01213 2.12045 H 0.82073 -1.74462 1.85398 Add virtual bond connecting atoms C14 and O11 Dist= 3.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3554 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4461 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4595 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4542 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3759 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4548 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3787 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3558 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4591 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.9821 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4242 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0843 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0861 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7918 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4571 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7504 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5341 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3574 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1083 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5523 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4459 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6188 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3524 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.6865 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5044 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.602 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1592 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2341 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1255 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.0339 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8393 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.9415 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 130.8251 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 99.6606 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 121.7753 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.2575 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 97.5674 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 83.1922 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.7535 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.0984 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.452 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.6171 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9066 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2982 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.412 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3832 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1993 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4086 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8922 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2843 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.092 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -172.9178 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.7114 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.2787 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.7157 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0006 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.2071 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.0779 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.4481 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -0.9228 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.8311 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -173.6436 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.4771 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.306 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.7766 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.0064 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.235 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.4583 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -26.9221 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.8837 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.6604 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 160.9591 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.5243 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8832 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.2906 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.302 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 100.4209 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -39.8413 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) -163.999 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 82.8368 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 -2.563826 -1.094848 -0.266640 2 6 0 -1.500466 -1.388033 0.521042 3 6 0 -0.518571 -0.372173 0.887095 4 6 0 -0.721616 0.974318 0.376856 5 6 0 -1.861809 1.218895 -0.492998 6 6 0 -2.751548 0.239998 -0.790222 7 1 0 -3.301533 -1.852320 -0.531514 8 1 0 -1.343997 -2.392876 0.911099 9 1 0 -1.979494 2.228570 -0.887191 10 1 0 -3.614900 0.423074 -1.425503 11 8 0 1.759705 1.133763 -0.374255 12 16 0 2.063937 -0.291741 -0.308666 13 8 0 1.794539 -1.344585 -1.229132 14 6 0 0.227398 1.953794 0.578751 15 1 0 0.205452 2.891021 0.033989 16 1 0 0.915592 1.952161 1.418926 17 6 0 0.626703 -0.721692 1.564701 18 1 0 1.223627 -0.012126 2.120449 19 1 0 0.820730 -1.744616 1.853978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355409 0.000000 3 C 2.456915 1.459481 0.000000 4 C 2.844165 2.491606 1.454170 0.000000 5 C 2.428471 2.820447 2.498088 1.454821 0.000000 6 C 1.446095 2.436207 2.859079 2.453960 1.355809 7 H 1.090015 2.137119 3.456612 3.933318 3.392145 8 H 2.135399 1.089191 2.182921 3.465656 3.909541 9 H 3.430982 3.910551 3.470771 2.180188 1.090267 10 H 2.179864 3.397054 3.945603 3.453036 2.139211 11 O 4.865307 4.217787 3.008220 2.597411 3.624460 12 S 4.697120 3.820372 2.847044 3.135626 4.210402 13 O 4.470358 3.731227 3.282450 3.779887 4.525727 14 C 4.218985 3.762533 2.462046 1.378681 2.460388 15 H 4.862760 4.632244 3.449701 2.156563 2.710588 16 H 4.922575 4.219055 2.782480 2.173140 3.450665 17 C 3.697639 2.461317 1.375851 2.470909 3.767319 18 H 4.606005 3.445563 2.164729 2.792339 4.226752 19 H 4.046534 2.700337 2.147601 3.457358 4.635376 6 7 8 9 10 6 C 0.000000 7 H 2.178809 0.000000 8 H 3.436236 2.491040 0.000000 9 H 2.135390 4.304411 4.999547 0.000000 10 H 1.087417 2.464718 4.306540 2.494824 0.000000 11 O 4.617710 5.878567 4.870553 3.929798 5.522371 12 S 4.868628 5.592257 4.185285 4.799583 5.831593 13 O 4.834300 5.168599 3.940801 5.208424 5.694314 14 C 3.699365 5.307782 4.633927 2.663618 4.596019 15 H 4.055995 5.926046 5.575812 2.461992 4.776606 16 H 4.610830 6.005201 4.923716 3.711617 5.563654 17 C 4.228840 4.593852 2.665279 4.637681 5.314415 18 H 4.933314 5.558444 3.704483 4.932200 6.014526 19 H 4.867408 4.763951 2.448531 5.580454 5.926946 11 12 13 14 15 11 O 0.000000 12 S 1.459082 0.000000 13 O 2.621877 1.424189 0.000000 14 C 1.982079 3.033614 4.074761 0.000000 15 H 2.381244 3.701534 4.696917 1.084270 0.000000 16 H 2.144248 3.055874 4.318946 1.086051 1.817638 17 C 2.913067 2.400001 3.091495 2.879196 3.946166 18 H 2.797139 2.585518 3.649806 2.689637 3.717292 19 H 3.759224 2.886770 3.257897 3.956827 5.017973 16 17 18 19 16 H 0.000000 17 C 2.693362 0.000000 18 H 2.108422 1.081045 0.000000 19 H 3.723497 1.080602 1.798570 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 -2.563826 -1.094848 -0.266640 2 6 0 -1.500466 -1.388033 0.521042 3 6 0 -0.518571 -0.372173 0.887095 4 6 0 -0.721616 0.974318 0.376856 5 6 0 -1.861809 1.218895 -0.492998 6 6 0 -2.751548 0.239998 -0.790222 7 1 0 -3.301533 -1.852320 -0.531514 8 1 0 -1.343997 -2.392876 0.911099 9 1 0 -1.979494 2.228570 -0.887191 10 1 0 -3.614900 0.423074 -1.425503 11 8 0 1.759705 1.133763 -0.374255 12 16 0 2.063937 -0.291741 -0.308666 13 8 0 1.794539 -1.344585 -1.229132 14 6 0 0.227398 1.953794 0.578751 15 1 0 0.205452 2.891021 0.033989 16 1 0 0.915592 1.952161 1.418926 17 6 0 0.626703 -0.721692 1.564701 18 1 0 1.223627 -0.012126 2.120449 19 1 0 0.820730 -1.744616 1.853978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6566095 0.8080386 0.6954443 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.844929284324 -2.068962961359 -0.503876382805 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 -2.835470118584 -2.623002371763 0.984626876998 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 -0.979957425619 -0.703305232397 1.676366797120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.363656799723 1.841194008335 0.712154824802 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 -3.518309295906 2.303377614783 -0.931631010793 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 -5.199672385487 0.453530417775 -1.493302970914 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 -6.238993519198 -3.500377557133 -1.004415702527 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 -2.539786611453 -4.521880456276 1.721727783213 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 -3.740701664454 4.211386853996 -1.676547824294 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 -6.831171212446 0.799493963231 -2.693810078339 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 O11 Shell 11 SP 6 bf 29 - 32 3.325360346172 2.142501265274 -0.707239260596 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 S12 Shell 12 SPD 6 bf 33 - 41 3.900275434462 -0.551310911547 -0.583294013266 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 O13 Shell 13 SP 6 bf 42 - 45 3.391186940116 -2.540897718484 -2.322722667899 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 C14 Shell 14 SP 6 bf 46 - 49 0.429719806414 3.692135353757 1.093681082401 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 50 - 50 0.388247924415 5.463237709220 0.064230094798 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 51 - 51 1.730217992626 3.689049395947 2.681381736098 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 C17 Shell 17 SP 6 bf 52 - 55 1.184296763702 -1.363800478940 2.956856563120 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 H18 Shell 18 S 6 bf 56 - 56 2.312319681971 -0.022915096122 4.007068082019 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 H19 Shell 19 S 6 bf 57 - 57 1.550954604012 -3.296846703574 3.503510869663 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 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 341.3193387235 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) = -0.508281032637E-02 A.U. after 22 cycles NFock= 21 Conv=0.83D-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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=9.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.34D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.12D-05 Max=7.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.08D-05 Max=3.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.24D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.41D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.13D-08 Max=3.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.94D-09 Max=5.39D-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 -- -1.16865 -1.09742 -1.08369 -1.01295 -0.98635 Alpha occ. eigenvalues -- -0.90017 -0.84448 -0.77154 -0.75124 -0.71324 Alpha occ. eigenvalues -- -0.63096 -0.60872 -0.58848 -0.56929 -0.54642 Alpha occ. eigenvalues -- -0.53572 -0.52429 -0.51695 -0.50983 -0.49440 Alpha occ. eigenvalues -- -0.47773 -0.45384 -0.44467 -0.43182 -0.42745 Alpha occ. eigenvalues -- -0.39641 -0.37379 -0.34314 -0.30702 Alpha virt. eigenvalues -- -0.02996 -0.01467 0.01909 0.03300 0.04611 Alpha virt. eigenvalues -- 0.09469 0.10258 0.14477 0.14636 0.16366 Alpha virt. eigenvalues -- 0.17293 0.18405 0.18851 0.19561 0.20783 Alpha virt. eigenvalues -- 0.21009 0.21142 0.21609 0.21733 0.22573 Alpha virt. eigenvalues -- 0.22836 0.22980 0.23727 0.27787 0.28770 Alpha virt. eigenvalues -- 0.29321 0.29955 0.32941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16865 -1.09742 -1.08369 -1.01295 -0.98635 1 1 C 1S 0.01471 -0.23531 -0.22761 0.37722 -0.14305 2 1PX 0.00830 -0.06801 -0.05694 0.02039 -0.08248 3 1PY 0.00435 -0.05870 -0.05173 0.06385 0.08636 4 1PZ 0.00332 -0.02749 -0.02250 -0.00454 -0.07977 5 2 C 1S 0.03104 -0.25858 -0.22542 0.15875 -0.36336 6 1PX 0.01317 -0.00235 0.01626 -0.14980 -0.04771 7 1PY 0.01324 -0.09248 -0.06962 0.00257 -0.01884 8 1PZ 0.00071 0.02588 0.03085 -0.09686 -0.02450 9 3 C 1S 0.08529 -0.34305 -0.20896 -0.26029 -0.32511 10 1PX 0.03072 0.02321 0.05450 -0.14992 -0.03461 11 1PY 0.00695 -0.04060 -0.00048 -0.08170 0.18279 12 1PZ -0.00890 0.03861 0.03591 -0.05995 -0.05926 13 4 C 1S 0.06308 -0.35300 -0.19202 -0.28760 0.27244 14 1PX 0.02287 -0.00054 0.05507 -0.16834 -0.03364 15 1PY -0.01683 0.05014 0.04802 -0.04309 0.19548 16 1PZ 0.00348 0.00470 0.01645 -0.08445 -0.09201 17 5 C 1S 0.02108 -0.26714 -0.21747 0.13355 0.38672 18 1PX 0.00952 -0.02904 0.00151 -0.13722 0.02454 19 1PY -0.00727 0.07817 0.07273 -0.10229 0.00931 20 1PZ 0.00610 -0.04231 -0.02349 -0.05891 0.01458 21 6 C 1S 0.01287 -0.23334 -0.22211 0.36064 0.19065 22 1PX 0.00746 -0.07910 -0.06494 0.03424 0.05616 23 1PY -0.00063 0.00629 0.01070 -0.05362 0.13021 24 1PZ 0.00438 -0.05439 -0.04705 0.03945 -0.00134 25 7 H 1S 0.00300 -0.06683 -0.06856 0.14442 -0.05816 26 8 H 1S 0.01096 -0.07810 -0.06915 0.04205 -0.16684 27 9 H 1S 0.00601 -0.08413 -0.06603 0.02984 0.17945 28 10 H 1S 0.00249 -0.06560 -0.06611 0.13639 0.07694 29 11 O 1S 0.37946 -0.31686 0.55156 0.14817 0.03102 30 1PX 0.02181 0.01024 0.04410 0.06908 -0.03044 31 1PY -0.22678 0.07706 -0.16943 -0.06912 0.02209 32 1PZ -0.00811 -0.03881 0.02123 -0.03958 0.00663 33 12 S 1S 0.62248 0.02707 0.07927 0.04175 -0.01011 34 1PX -0.12425 0.02740 -0.00948 0.03354 0.01429 35 1PY 0.00417 -0.25006 0.36486 0.08454 -0.00101 36 1PZ -0.18739 -0.12553 0.09220 -0.04288 -0.04317 37 1D 0 -0.01959 0.01978 -0.03463 -0.01171 0.00008 38 1D+1 0.01280 0.01026 -0.00747 0.00371 0.00411 39 1D-1 0.05994 0.03630 -0.03841 -0.00496 0.00750 40 1D+2 -0.07815 0.00224 -0.02883 -0.01960 -0.00334 41 1D-2 -0.00219 0.02189 -0.03039 -0.00468 -0.00161 42 13 O 1S 0.49793 0.36268 -0.39199 -0.03331 0.05643 43 1PX 0.03528 0.03412 -0.02740 0.00756 0.00796 44 1PY 0.22116 0.08136 -0.06235 0.00868 0.01196 45 1PZ 0.16440 0.07966 -0.08432 -0.01311 -0.00115 46 14 C 1S 0.04222 -0.20700 -0.04244 -0.35622 0.30252 47 1PX 0.00178 0.04263 0.05712 0.05187 -0.08438 48 1PY -0.03033 0.08143 0.01656 0.08139 -0.01899 49 1PZ -0.00358 0.01331 0.00049 -0.01338 -0.04195 50 15 H 1S 0.01009 -0.07011 -0.01460 -0.12640 0.14450 51 16 H 1S 0.02438 -0.08718 0.00097 -0.15805 0.09283 52 17 C 1S 0.08420 -0.17042 -0.06612 -0.29287 -0.31661 53 1PX 0.00206 0.07024 0.05198 0.06505 0.09996 54 1PY 0.01610 -0.04220 0.00230 -0.05934 0.01914 55 1PZ -0.04015 0.04598 0.02378 0.03995 0.04558 56 18 H 1S 0.03970 -0.07226 -0.00899 -0.13466 -0.10040 57 19 H 1S 0.02928 -0.05177 -0.02798 -0.09859 -0.14304 6 7 8 9 10 O O O O O Eigenvalues -- -0.90017 -0.84448 -0.77154 -0.75124 -0.71324 1 1 C 1S 0.31561 0.25841 0.12125 0.12307 0.20712 2 1PX 0.07004 -0.16420 -0.13221 0.00708 -0.05722 3 1PY -0.14442 0.06938 0.13962 -0.11845 -0.13264 4 1PZ 0.09036 -0.13119 -0.12748 0.03825 0.00324 5 2 C 1S 0.27517 -0.20396 -0.30130 0.00033 -0.13509 6 1PX -0.16915 -0.10981 -0.02901 -0.13963 -0.19958 7 1PY -0.04784 -0.06446 0.17852 -0.08364 -0.05459 8 1PZ -0.09398 -0.05944 -0.06878 -0.07473 -0.11287 9 3 C 1S -0.14885 -0.16825 0.17736 -0.17668 -0.14409 10 1PX -0.13879 0.22489 0.00671 0.04946 0.10586 11 1PY 0.02167 -0.02100 0.31599 0.04381 0.13694 12 1PZ -0.08100 0.13619 -0.07900 -0.00962 0.04928 13 4 C 1S 0.08571 -0.21564 0.23363 0.10111 0.17741 14 1PX 0.14663 0.17265 0.08591 -0.06300 -0.11907 15 1PY 0.13793 0.12366 -0.24647 0.11431 0.04728 16 1PZ 0.04666 0.07037 0.13896 -0.06769 -0.09972 17 5 C 1S -0.30466 -0.15968 -0.28055 0.09020 0.10856 18 1PX 0.12972 -0.15682 0.05753 0.12308 0.20465 19 1PY 0.05742 -0.03891 -0.16666 0.08766 0.08229 20 1PZ 0.06670 -0.09819 0.09211 0.05936 0.11483 21 6 C 1S -0.24355 0.31817 0.09249 -0.15452 -0.20338 22 1PX -0.04830 -0.12420 -0.07440 0.04262 0.06797 23 1PY -0.20830 -0.13508 -0.23005 -0.03309 -0.10706 24 1PZ 0.02963 -0.04396 0.02104 0.03861 0.07916 25 7 H 1S 0.15856 0.17130 0.06897 0.09622 0.17493 26 8 H 1S 0.11506 -0.07621 -0.25182 0.01836 -0.07232 27 9 H 1S -0.12743 -0.06028 -0.24478 0.06891 0.05746 28 10 H 1S -0.11687 0.20164 0.04738 -0.10685 -0.16516 29 11 O 1S 0.05880 -0.03740 -0.09424 -0.43705 0.24984 30 1PX -0.05176 -0.05694 0.01893 0.08407 -0.00722 31 1PY 0.05295 0.04344 -0.07570 -0.27395 0.12483 32 1PZ 0.02123 0.06461 -0.01254 0.00277 -0.04002 33 12 S 1S -0.04608 0.02088 0.05261 0.44128 -0.27185 34 1PX 0.01085 -0.03093 -0.00383 0.02045 -0.01967 35 1PY -0.00322 -0.04075 0.01884 0.00799 0.00112 36 1PZ -0.04539 0.07200 -0.00966 0.08333 -0.00084 37 1D 0 0.00052 0.00751 -0.00255 -0.00078 0.00058 38 1D+1 0.00435 -0.00495 -0.00001 -0.00466 -0.00094 39 1D-1 0.00917 0.00398 -0.00224 -0.01393 -0.00298 40 1D+2 -0.00111 0.01087 0.00053 0.00529 -0.00601 41 1D-2 -0.00213 0.00092 -0.00245 -0.00071 0.00135 42 13 O 1S 0.06996 -0.00629 -0.05934 -0.42178 0.27221 43 1PX 0.00494 -0.00867 0.00270 0.03714 -0.03557 44 1PY 0.00332 -0.00948 0.02404 0.14395 -0.13102 45 1PZ -0.01008 0.01980 0.00877 0.14773 -0.10643 46 14 C 1S 0.37676 0.25773 -0.14826 -0.05813 -0.21961 47 1PX -0.00762 0.09840 -0.05453 -0.14283 -0.11479 48 1PY 0.00732 0.05602 -0.17917 -0.03182 -0.12152 49 1PZ -0.00117 0.05532 0.04593 -0.01070 -0.08872 50 15 H 1S 0.17555 0.12857 -0.17605 -0.04233 -0.13981 51 16 H 1S 0.16390 0.18795 -0.07548 -0.08241 -0.18002 52 17 C 1S -0.32212 0.33508 -0.16017 0.09639 0.24690 53 1PX 0.03359 0.08801 -0.05016 0.15544 0.12403 54 1PY -0.00007 0.01671 0.14714 -0.00667 -0.00150 55 1PZ 0.01394 0.05896 -0.07433 0.03102 0.13416 56 18 H 1S -0.12985 0.21521 -0.06506 0.10313 0.18891 57 19 H 1S -0.14281 0.16411 -0.17372 0.07238 0.15429 11 12 13 14 15 O O O O O Eigenvalues -- -0.63096 -0.60872 -0.58848 -0.56929 -0.54642 1 1 C 1S -0.03248 -0.02690 0.18225 0.02641 -0.03062 2 1PX 0.26326 0.10438 -0.11520 -0.04272 -0.11130 3 1PY 0.20718 -0.25159 -0.13517 -0.01361 -0.09853 4 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0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.85419 52 17 C 1S 0.00000 1.12687 53 1PX 0.00000 0.00000 1.09946 54 1PY 0.00000 0.00000 0.00000 1.16671 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.14827 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83024 57 19 H 1S 0.00000 0.82812 Gross orbital populations: 1 1 1 C 1S 1.10783 2 1PX 0.99796 3 1PY 1.00447 4 1PZ 0.94570 5 2 C 1S 1.11250 6 1PX 1.01284 7 1PY 1.06964 8 1PZ 1.05264 9 3 C 1S 1.08776 10 1PX 0.90025 11 1PY 0.92868 12 1PZ 0.88218 13 4 C 1S 1.08660 14 1PX 1.01524 15 1PY 0.99668 16 1PZ 1.08108 17 5 C 1S 1.10783 18 1PX 0.95926 19 1PY 1.04447 20 1PZ 0.95602 21 6 C 1S 1.10524 22 1PX 1.06300 23 1PY 0.98894 24 1PZ 1.06174 25 7 H 1S 0.85907 26 8 H 1S 0.83936 27 9 H 1S 0.85937 28 10 H 1S 0.84695 29 11 O 1S 1.88458 30 1PX 1.61173 31 1PY 1.42749 32 1PZ 1.70649 33 12 S 1S 1.87965 34 1PX 0.83710 35 1PY 0.77731 36 1PZ 0.85023 37 1D 0 0.06841 38 1D+1 0.01836 39 1D-1 0.13917 40 1D+2 0.17466 41 1D-2 0.07468 42 13 O 1S 1.87435 43 1PX 1.64008 44 1PY 1.48248 45 1PZ 1.61013 46 14 C 1S 1.13806 47 1PX 0.91236 48 1PY 1.01983 49 1PZ 0.99104 50 15 H 1S 0.85463 51 16 H 1S 0.85419 52 17 C 1S 1.12687 53 1PX 1.09946 54 1PY 1.16671 55 1PZ 1.14827 56 18 H 1S 0.83024 57 19 H 1S 0.82812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055958 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247619 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.798870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179599 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.067582 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218922 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859068 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859373 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846954 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.630290 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819578 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.607032 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.061302 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854626 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.541314 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830242 19 H 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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828117 Mulliken charges: 1 1 C -0.055958 2 C -0.247619 3 C 0.201130 4 C -0.179599 5 C -0.067582 6 C -0.218922 7 H 0.140932 8 H 0.160639 9 H 0.140627 10 H 0.153046 11 O -0.630290 12 S 1.180422 13 O -0.607032 14 C -0.061302 15 H 0.145374 16 H 0.145807 17 C -0.541314 18 H 0.169758 19 H 0.171883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084973 2 C -0.086980 3 C 0.201130 4 C -0.179599 5 C 0.073046 6 C -0.065875 11 O -0.630290 12 S 1.180422 13 O -0.607032 14 C 0.229879 17 C -0.199673 APT charges: 1 1 C -0.055958 2 C -0.247619 3 C 0.201130 4 C -0.179599 5 C -0.067582 6 C -0.218922 7 H 0.140932 8 H 0.160639 9 H 0.140627 10 H 0.153046 11 O -0.630290 12 S 1.180422 13 O -0.607032 14 C -0.061302 15 H 0.145374 16 H 0.145807 17 C -0.541314 18 H 0.169758 19 H 0.171883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084973 2 C -0.086980 3 C 0.201130 4 C -0.179599 5 C 0.073046 6 C -0.065875 11 O -0.630290 12 S 1.180422 13 O -0.607032 14 C 0.229879 17 C -0.199673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0586 Y= 1.5483 Z= 2.2641 Tot= 2.7435 N-N= 3.413193387235D+02 E-N=-6.112262694205D+02 KE=-3.440129075131D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168648 -0.906126 2 O -1.097421 -1.034866 3 O -1.083687 -0.943356 4 O -1.012955 -1.014049 5 O -0.986351 -1.004091 6 O -0.900169 -0.909608 7 O -0.844477 -0.862088 8 O -0.771539 -0.776109 9 O -0.751240 -0.653332 10 O -0.713242 -0.691682 11 O -0.630961 -0.622468 12 O -0.608716 -0.580244 13 O -0.588479 -0.604035 14 O -0.569289 -0.459506 15 O -0.546416 -0.407386 16 O -0.535722 -0.430245 17 O -0.524291 -0.526159 18 O -0.516948 -0.453160 19 O -0.509832 -0.511714 20 O -0.494401 -0.485586 21 O -0.477731 -0.437463 22 O -0.453841 -0.425959 23 O -0.444665 -0.355288 24 O -0.431821 -0.407965 25 O -0.427448 -0.314992 26 O -0.396407 -0.380779 27 O -0.373786 -0.369538 28 O -0.343142 -0.291903 29 O -0.307018 -0.340949 30 V -0.029956 -0.296385 31 V -0.014665 -0.160603 32 V 0.019092 -0.126868 33 V 0.032995 -0.274942 34 V 0.046106 -0.210573 35 V 0.094689 -0.182502 36 V 0.102580 -0.090911 37 V 0.144775 -0.215414 38 V 0.146364 -0.209943 39 V 0.163658 -0.227212 40 V 0.172934 -0.198253 41 V 0.184045 -0.227319 42 V 0.188515 -0.200993 43 V 0.195606 -0.213526 44 V 0.207827 -0.228936 45 V 0.210089 -0.231005 46 V 0.211419 -0.258167 47 V 0.216091 -0.240478 48 V 0.217326 -0.243127 49 V 0.225726 -0.220595 50 V 0.228365 -0.214425 51 V 0.229801 -0.234349 52 V 0.237271 -0.246390 53 V 0.277869 -0.062907 54 V 0.287704 -0.120822 55 V 0.293211 -0.098537 56 V 0.299546 -0.102242 57 V 0.329409 -0.038789 Total kinetic energy from orbitals=-3.440129075131D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.554 4.104 122.458 17.457 2.142 55.037 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 0.000018355 0.000001930 -0.000005038 2 6 0.000005252 -0.000010645 -0.000021546 3 6 -0.000014251 -0.000022732 0.000026119 4 6 -0.000031331 0.000013284 -0.000017985 5 6 -0.000016322 0.000002030 0.000007133 6 6 -0.000013694 0.000003263 0.000011734 7 1 0.000005414 0.000007015 0.000001855 8 1 -0.000002921 0.000003590 -0.000003592 9 1 -0.000000282 -0.000001510 -0.000010260 10 1 0.000009665 -0.000003810 0.000006819 11 8 -0.001480548 0.000879182 0.000891307 12 16 -0.004253507 -0.001501631 0.005499038 13 8 0.000018252 0.000110744 0.000075590 14 6 0.001480560 -0.000863030 -0.000888372 15 1 0.000011020 0.000051487 -0.000002813 16 1 -0.000006467 0.000045741 -0.000013562 17 6 0.004268949 0.001312352 -0.005554217 18 1 -0.000002930 -0.000017148 -0.000003517 19 1 0.000004788 -0.000010113 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554217 RMS 0.001382195 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 0.018961025 RMS 0.003805952 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 --- -0.09859 0.00726 0.00871 0.00974 0.01128 Eigenvalues --- 0.01631 0.01956 0.02259 0.02297 0.02393 Eigenvalues --- 0.02611 0.02803 0.03038 0.03296 0.04413 Eigenvalues --- 0.05093 0.06544 0.07487 0.07818 0.09206 Eigenvalues --- 0.09917 0.10289 0.10809 0.10944 0.11164 Eigenvalues --- 0.11267 0.14401 0.14857 0.15005 0.16548 Eigenvalues --- 0.19857 0.21787 0.25875 0.26268 0.26334 Eigenvalues --- 0.26792 0.27445 0.27551 0.27954 0.28067 Eigenvalues --- 0.30687 0.40658 0.41587 0.43341 0.46503 Eigenvalues --- 0.50086 0.61284 0.63633 0.66674 0.70415 Eigenvalues --- 0.81440 Eigenvectors required to have negative eigenvalues: R14 D19 R13 D17 D27 1 -0.69960 0.28772 0.22967 0.22913 -0.18726 R7 D25 R9 D30 R6 1 0.18096 -0.16401 0.14579 -0.14560 -0.14232 RFO step: Lambda0=2.626274919D-03 Lambda=-3.39165223D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04225029 RMS(Int)= 0.00174455 Iteration 2 RMS(Cart)= 0.00273220 RMS(Int)= 0.00040778 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00040778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56135 0.00041 0.00000 -0.00272 -0.00272 2.55863 R2 2.73272 0.00076 0.00000 0.00488 0.00488 2.73760 R3 2.05983 -0.00001 0.00000 0.00018 0.00018 2.06001 R4 2.75802 -0.00031 0.00000 0.00223 0.00224 2.76025 R5 2.05827 -0.00001 0.00000 0.00079 0.00079 2.05906 R6 2.74798 -0.00327 0.00000 0.01118 0.01119 2.75917 R7 2.59998 0.00049 0.00000 -0.00230 -0.00230 2.59768 R8 2.74921 -0.00041 0.00000 0.00976 0.00976 2.75898 R9 2.60533 -0.00301 0.00000 -0.02028 -0.02028 2.58505 R10 2.56211 0.00034 0.00000 -0.00446 -0.00446 2.55765 R11 2.06031 0.00000 0.00000 0.00022 0.00022 2.06052 R12 2.05492 -0.00001 0.00000 0.00080 0.00080 2.05572 R13 2.75727 0.00073 0.00000 -0.01456 -0.01456 2.74271 R14 3.74559 -0.00732 0.00000 0.21451 0.21451 3.96009 R15 2.69133 -0.00013 0.00000 0.00361 0.00361 2.69494 R16 2.04897 0.00005 0.00000 -0.00256 -0.00256 2.04641 R17 2.05234 -0.00001 0.00000 -0.00365 -0.00365 2.04869 R18 2.04288 -0.00001 0.00000 0.00518 0.00518 2.04805 R19 2.04204 0.00001 0.00000 0.00384 0.00384 2.04588 A1 2.10821 0.00009 0.00000 0.00023 0.00022 2.10844 A2 2.11983 -0.00004 0.00000 0.00130 0.00130 2.12113 A3 2.05513 -0.00005 0.00000 -0.00153 -0.00153 2.05360 A4 2.12117 -0.00097 0.00000 0.00134 0.00133 2.12250 A5 2.11809 0.00048 0.00000 0.00009 0.00009 2.11818 A6 2.04392 0.00048 0.00000 -0.00142 -0.00142 2.04250 A7 2.05168 0.00068 0.00000 0.00047 0.00047 2.05214 A8 2.10218 0.00332 0.00000 -0.00070 -0.00071 2.10147 A9 2.12265 -0.00426 0.00000 -0.00024 -0.00025 2.12240 A10 2.06564 0.00134 0.00000 -0.00518 -0.00518 2.06046 A11 2.10638 -0.00813 0.00000 0.00660 0.00659 2.11297 A12 2.10320 0.00655 0.00000 -0.00089 -0.00090 2.10230 A13 2.12236 -0.00122 0.00000 0.00162 0.00162 2.12398 A14 2.04481 0.00061 0.00000 -0.00367 -0.00368 2.04114 A15 2.11593 0.00060 0.00000 0.00207 0.00207 2.11801 A16 2.09659 0.00001 0.00000 0.00162 0.00162 2.09820 A17 2.06008 -0.00001 0.00000 -0.00256 -0.00256 2.05752 A18 2.12650 0.00000 0.00000 0.00094 0.00094 2.12744 A19 2.14573 -0.01896 0.00000 -0.02361 -0.02361 2.12213 A20 2.28333 -0.00005 0.00000 -0.00613 -0.00613 2.27720 A21 1.73941 -0.01470 0.00000 -0.03753 -0.03697 1.70244 A22 2.12538 0.00105 0.00000 0.00787 0.00700 2.13238 A23 2.15125 0.00030 0.00000 0.01490 0.01237 2.16362 A24 1.70287 0.01176 0.00000 0.03262 0.03273 1.73561 A25 1.45198 -0.00012 0.00000 -0.07819 -0.07778 1.37420 A26 1.98537 -0.00043 0.00000 -0.00435 -0.00503 1.98035 A27 2.14847 0.00001 0.00000 -0.00487 -0.00499 2.14348 A28 2.11974 0.00000 0.00000 -0.00173 -0.00185 2.11789 A29 1.96554 -0.00001 0.00000 -0.00186 -0.00199 1.96355 D1 0.01582 0.00077 0.00000 -0.00079 -0.00079 0.01503 D2 -3.12934 0.00149 0.00000 0.00116 0.00115 -3.12819 D3 -3.13133 -0.00015 0.00000 -0.00097 -0.00097 -3.13230 D4 0.00669 0.00058 0.00000 0.00098 0.00098 0.00766 D5 -0.00348 -0.00059 0.00000 -0.00012 -0.00012 -0.00360 D6 3.13127 -0.00074 0.00000 -0.00055 -0.00055 3.13073 D7 -3.13971 0.00029 0.00000 0.00004 0.00004 -3.13967 D8 -0.00496 0.00015 0.00000 -0.00038 -0.00038 -0.00534 D9 0.00161 0.00044 0.00000 0.00005 0.00004 0.00165 D10 -3.01799 0.00311 0.00000 0.00444 0.00443 -3.01355 D11 -3.13656 -0.00026 0.00000 -0.00183 -0.00183 -3.13838 D12 0.12704 0.00241 0.00000 0.00256 0.00256 0.12960 D13 -0.02994 -0.00180 0.00000 0.00169 0.00168 -0.02826 D14 -3.03688 -0.00037 0.00000 -0.00261 -0.00261 -3.03950 D15 2.98813 -0.00394 0.00000 -0.00279 -0.00279 2.98533 D16 -0.01881 -0.00251 0.00000 -0.00709 -0.00709 -0.02590 D17 -2.80035 -0.00120 0.00000 0.00291 0.00289 -2.79746 D18 -0.01611 -0.00120 0.00000 -0.02702 -0.02700 -0.04311 D19 0.46829 0.00120 0.00000 0.00743 0.00741 0.47570 D20 -3.03065 0.00120 0.00000 -0.02250 -0.02248 -3.05314 D21 0.04323 0.00201 0.00000 -0.00265 -0.00264 0.04059 D22 -3.11203 0.00131 0.00000 -0.00124 -0.00123 -3.11326 D23 3.05043 -0.00059 0.00000 0.00224 0.00223 3.05266 D24 -0.10483 -0.00129 0.00000 0.00365 0.00364 -0.10119 D25 1.06875 -0.01067 0.00000 -0.03636 -0.03647 1.03228 D26 2.90525 -0.00601 0.00000 -0.01949 -0.01959 2.88566 D27 -0.46988 -0.00101 0.00000 0.08007 0.08030 -0.38958 D28 -1.93529 -0.00877 0.00000 -0.04043 -0.04056 -1.97584 D29 -0.09879 -0.00411 0.00000 -0.02356 -0.02368 -0.12247 D30 2.80927 0.00089 0.00000 0.07599 0.07621 2.88548 D31 -0.02660 -0.00080 0.00000 0.00178 0.00178 -0.02482 D32 3.12210 -0.00065 0.00000 0.00223 0.00224 3.12434 D33 3.12921 -0.00007 0.00000 0.00036 0.00035 3.12957 D34 -0.00527 0.00008 0.00000 0.00081 0.00081 -0.00446 D35 1.75268 0.00000 0.00000 0.02685 0.02685 1.77953 D36 -0.69536 -0.00142 0.00000 0.00143 -0.00018 -0.69554 D37 -2.86232 -0.00195 0.00000 -0.00613 -0.00636 -2.86868 D38 1.44578 -0.00065 0.00000 0.00796 0.00979 1.45557 Item Value Threshold Converged? Maximum Force 0.018961 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.151831 0.001800 NO RMS Displacement 0.043303 0.001200 NO Predicted change in Energy=-4.316280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549738 -1.093968 -0.281215 2 6 0 -1.480495 -1.382828 0.497573 3 6 0 -0.509918 -0.358895 0.875831 4 6 0 -0.732712 0.997985 0.384809 5 6 0 -1.886065 1.235147 -0.478380 6 6 0 -2.759507 0.247873 -0.785324 7 1 0 -3.277951 -1.857324 -0.555696 8 1 0 -1.307206 -2.391512 0.871443 9 1 0 -2.019926 2.248968 -0.856773 10 1 0 -3.628582 0.424674 -1.415279 11 8 0 1.801946 1.067348 -0.380722 12 16 0 2.051776 -0.357324 -0.260749 13 8 0 1.775631 -1.424931 -1.165028 14 6 0 0.190527 1.985240 0.595139 15 1 0 0.165719 2.922822 0.053818 16 1 0 0.931925 1.962742 1.385799 17 6 0 0.643363 -0.704663 1.539160 18 1 0 1.230816 0.007947 2.106322 19 1 0 0.840323 -1.728718 1.830039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353969 0.000000 3 C 2.457632 1.460664 0.000000 4 C 2.849814 2.498032 1.460090 0.000000 5 C 2.429839 2.823255 2.503725 1.459988 0.000000 6 C 1.448678 2.437392 2.861512 2.457595 1.353449 7 H 1.090113 2.136673 3.457827 3.938982 3.392153 8 H 2.134508 1.089610 2.183396 3.472109 3.912768 9 H 3.433248 3.913462 3.476059 2.182522 1.090382 10 H 2.180890 3.397108 3.948319 3.457609 2.137992 11 O 4.859871 4.189174 2.992960 2.648649 3.693118 12 S 4.660150 3.755483 2.802516 3.163382 4.253225 13 O 4.427130 3.656278 3.244268 3.816320 4.577720 14 C 4.214092 3.761079 2.462595 1.367948 2.455060 15 H 4.860099 4.630935 3.449906 2.149821 2.709483 16 H 4.923860 4.219189 2.780104 2.168814 3.456245 17 C 3.696109 2.460810 1.374634 2.474898 3.772445 18 H 4.605121 3.445800 2.163062 2.792709 4.231035 19 H 4.043861 2.698389 2.147110 3.463818 4.641820 6 7 8 9 10 6 C 0.000000 7 H 2.180222 0.000000 8 H 3.438082 2.491168 0.000000 9 H 2.134588 4.305219 5.002874 0.000000 10 H 1.087839 2.463603 4.306830 2.495546 0.000000 11 O 4.652106 5.864271 4.816477 4.028592 5.565426 12 S 4.877488 5.544636 4.086874 4.871013 5.849011 13 O 4.848703 5.108517 3.819081 5.291390 5.717445 14 C 3.691452 5.302835 4.634166 2.657763 4.589415 15 H 4.051723 5.922851 5.574958 2.461767 4.774485 16 H 4.613157 6.007110 4.923189 3.718128 5.568654 17 C 4.229666 4.592794 2.663836 4.643010 5.315414 18 H 4.933747 5.558287 3.704576 4.936540 6.015736 19 H 4.868861 4.761140 2.443375 5.587662 5.927925 11 12 13 14 15 11 O 0.000000 12 S 1.451378 0.000000 13 O 2.612906 1.426099 0.000000 14 C 2.095591 3.111977 4.152109 0.000000 15 H 2.511742 3.796778 4.793783 1.082915 0.000000 16 H 2.163161 3.057433 4.323758 1.084122 1.811905 17 C 2.858021 2.311698 3.018850 2.886488 3.948802 18 H 2.762953 2.531882 3.612713 2.697325 3.720712 19 H 3.691905 2.778441 3.152382 3.967454 5.024627 16 17 18 19 16 H 0.000000 17 C 2.687348 0.000000 18 H 2.104688 1.083784 0.000000 19 H 3.719222 1.082632 1.801339 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 -2.514234 -1.169624 -0.226785 2 6 0 -1.425932 -1.400627 0.544881 3 6 0 -0.485521 -0.334705 0.881001 4 6 0 -0.760109 0.999577 0.355496 5 6 0 -1.931817 1.173747 -0.497926 6 6 0 -2.775467 0.149696 -0.765132 7 1 0 -3.219857 -1.964224 -0.469792 8 1 0 -1.214031 -2.392006 0.944275 9 1 0 -2.104546 2.171442 -0.902529 10 1 0 -3.658045 0.279613 -1.387684 11 8 0 1.760703 1.131444 -0.446663 12 16 0 2.059803 -0.280171 -0.290513 13 8 0 1.808059 -1.381534 -1.160790 14 6 0 0.132062 2.022529 0.525447 15 1 0 0.068776 2.943070 -0.041390 16 1 0 0.883931 2.047074 1.306095 17 6 0 0.687187 -0.623037 1.537688 18 1 0 1.257622 0.124473 2.076595 19 1 0 0.922190 -1.631335 1.854231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6595139 0.8139422 0.6909289 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 341.2994322351 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.018768 -0.003522 -0.011831 Ang= 2.57 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) = -0.539054432863E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9998 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 -0.000221667 0.000316214 -0.000246687 2 6 0.000362708 0.000175713 0.000296248 3 6 -0.001372214 0.000397229 -0.000323947 4 6 -0.001413522 -0.001650884 -0.000577183 5 6 0.000394865 0.000180944 0.000442037 6 6 -0.000171882 -0.000470228 0.000020737 7 1 0.000006825 -0.000004187 0.000001585 8 1 0.000000853 -0.000004512 -0.000015224 9 1 -0.000001873 -0.000006955 -0.000003921 10 1 0.000019523 -0.000001422 -0.000008829 11 8 -0.000496070 0.001829871 0.000047125 12 16 0.000485008 -0.001287067 -0.000007477 13 8 -0.000035713 -0.000145868 -0.000212892 14 6 0.001908488 0.000220679 -0.000602763 15 1 -0.000281700 0.000512620 0.000269875 16 1 0.000157978 0.000055380 0.000225686 17 6 0.001218040 -0.000058140 -0.000247374 18 1 -0.000309077 0.000073165 0.000552061 19 1 -0.000250570 -0.000132554 0.000390941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908488 RMS 0.000601026 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 0.001985529 RMS 0.000430373 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 --- -0.09952 0.00726 0.00872 0.00975 0.01128 Eigenvalues --- 0.01645 0.01924 0.02273 0.02299 0.02482 Eigenvalues --- 0.02647 0.02783 0.03040 0.03281 0.04413 Eigenvalues --- 0.05096 0.06536 0.07483 0.07853 0.09198 Eigenvalues --- 0.09975 0.10289 0.10810 0.10944 0.11165 Eigenvalues --- 0.11267 0.14400 0.14857 0.15006 0.16548 Eigenvalues --- 0.19907 0.21817 0.25874 0.26268 0.26333 Eigenvalues --- 0.26791 0.27447 0.27550 0.27954 0.28067 Eigenvalues --- 0.30678 0.40657 0.41607 0.43346 0.46511 Eigenvalues --- 0.50133 0.61495 0.63633 0.66672 0.70423 Eigenvalues --- 0.81868 Eigenvectors required to have negative eigenvalues: R14 D19 R13 D17 D27 1 -0.69968 0.28627 0.22580 0.22555 -0.19125 R7 D25 D30 R9 R6 1 0.17974 -0.16943 -0.14655 0.14138 -0.14098 RFO step: Lambda0=3.095333784D-06 Lambda=-5.48950084D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673314 RMS(Int)= 0.00002570 Iteration 2 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55863 0.00021 0.00000 0.00030 0.00030 2.55893 R2 2.73760 -0.00034 0.00000 -0.00032 -0.00032 2.73728 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76025 -0.00028 0.00000 -0.00041 -0.00041 2.75984 R5 2.05906 0.00000 0.00000 -0.00007 -0.00007 2.05900 R6 2.75917 -0.00032 0.00000 -0.00028 -0.00028 2.75889 R7 2.59768 0.00092 0.00000 -0.00018 -0.00018 2.59750 R8 2.75898 -0.00035 0.00000 -0.00109 -0.00109 2.75788 R9 2.58505 0.00199 0.00000 0.00184 0.00184 2.58689 R10 2.55765 0.00026 0.00000 0.00048 0.00048 2.55813 R11 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06048 R12 2.05572 -0.00001 0.00000 -0.00008 -0.00008 2.05564 R13 2.74271 0.00147 0.00000 0.00194 0.00194 2.74464 R14 3.96009 -0.00013 0.00000 0.00109 0.00109 3.96118 R15 2.69494 0.00025 0.00000 -0.00034 -0.00034 2.69459 R16 2.04641 0.00032 0.00000 0.00063 0.00063 2.04704 R17 2.04869 0.00027 0.00000 0.00113 0.00113 2.04982 R18 2.04805 0.00017 0.00000 -0.00009 -0.00009 2.04797 R19 2.04588 0.00018 0.00000 0.00017 0.00017 2.04605 A1 2.10844 -0.00006 0.00000 0.00023 0.00022 2.10866 A2 2.12113 0.00002 0.00000 -0.00026 -0.00026 2.12087 A3 2.05360 0.00004 0.00000 0.00004 0.00004 2.05364 A4 2.12250 0.00002 0.00000 -0.00030 -0.00030 2.12220 A5 2.11818 -0.00002 0.00000 -0.00003 -0.00003 2.11815 A6 2.04250 0.00000 0.00000 0.00033 0.00033 2.04284 A7 2.05214 0.00005 0.00000 -0.00012 -0.00012 2.05202 A8 2.10147 -0.00005 0.00000 0.00116 0.00116 2.10262 A9 2.12240 0.00004 0.00000 -0.00077 -0.00077 2.12163 A10 2.06046 0.00004 0.00000 0.00080 0.00080 2.06126 A11 2.11297 0.00028 0.00000 -0.00103 -0.00104 2.11193 A12 2.10230 -0.00029 0.00000 0.00098 0.00098 2.10328 A13 2.12398 0.00004 0.00000 -0.00044 -0.00044 2.12354 A14 2.04114 -0.00001 0.00000 0.00048 0.00048 2.04161 A15 2.11801 -0.00002 0.00000 -0.00003 -0.00003 2.11798 A16 2.09820 -0.00008 0.00000 -0.00002 -0.00002 2.09818 A17 2.05752 0.00004 0.00000 0.00017 0.00017 2.05769 A18 2.12744 0.00003 0.00000 -0.00015 -0.00015 2.12729 A19 2.12213 0.00109 0.00000 -0.00383 -0.00383 2.11830 A20 2.27720 -0.00015 0.00000 -0.00080 -0.00080 2.27640 A21 1.70244 0.00128 0.00000 0.00355 0.00354 1.70598 A22 2.13238 0.00001 0.00000 0.00144 0.00141 2.13380 A23 2.16362 -0.00005 0.00000 -0.00038 -0.00039 2.16323 A24 1.73561 -0.00074 0.00000 0.00758 0.00756 1.74317 A25 1.37420 0.00000 0.00000 -0.00443 -0.00443 1.36977 A26 1.98035 -0.00005 0.00000 -0.00199 -0.00199 1.97836 A27 2.14348 -0.00020 0.00000 -0.00064 -0.00064 2.14284 A28 2.11789 -0.00015 0.00000 -0.00043 -0.00043 2.11746 A29 1.96355 0.00006 0.00000 -0.00068 -0.00068 1.96286 D1 0.01503 -0.00009 0.00000 -0.00034 -0.00034 0.01469 D2 -3.12819 -0.00017 0.00000 -0.00016 -0.00016 -3.12835 D3 -3.13230 0.00002 0.00000 -0.00001 -0.00001 -3.13231 D4 0.00766 -0.00006 0.00000 0.00017 0.00017 0.00783 D5 -0.00360 0.00008 0.00000 0.00144 0.00144 -0.00216 D6 3.13073 0.00008 0.00000 0.00131 0.00131 3.13204 D7 -3.13967 -0.00002 0.00000 0.00113 0.00112 -3.13854 D8 -0.00534 -0.00002 0.00000 0.00099 0.00099 -0.00435 D9 0.00165 -0.00007 0.00000 -0.00331 -0.00331 -0.00166 D10 -3.01355 -0.00034 0.00000 -0.00563 -0.00563 -3.01918 D11 -3.13838 0.00000 0.00000 -0.00348 -0.00348 3.14132 D12 0.12960 -0.00027 0.00000 -0.00580 -0.00580 0.12380 D13 -0.02826 0.00024 0.00000 0.00573 0.00573 -0.02253 D14 -3.03950 0.00001 0.00000 -0.00095 -0.00095 -3.04045 D15 2.98533 0.00050 0.00000 0.00823 0.00823 2.99356 D16 -0.02590 0.00027 0.00000 0.00154 0.00154 -0.02436 D17 -2.79746 0.00066 0.00000 0.00092 0.00092 -2.79654 D18 -0.04311 -0.00025 0.00000 -0.00481 -0.00480 -0.04791 D19 0.47570 0.00039 0.00000 -0.00154 -0.00154 0.47415 D20 -3.05314 -0.00053 0.00000 -0.00727 -0.00727 -3.06041 D21 0.04059 -0.00025 0.00000 -0.00489 -0.00489 0.03570 D22 -3.11326 -0.00015 0.00000 -0.00353 -0.00353 -3.11679 D23 3.05266 0.00002 0.00000 0.00160 0.00160 3.05426 D24 -0.10119 0.00012 0.00000 0.00296 0.00296 -0.09823 D25 1.03228 0.00094 0.00000 0.00747 0.00746 1.03975 D26 2.88566 0.00093 0.00000 0.01967 0.01968 2.90533 D27 -0.38958 0.00008 0.00000 0.01048 0.01048 -0.37910 D28 -1.97584 0.00068 0.00000 0.00064 0.00064 -1.97520 D29 -0.12247 0.00067 0.00000 0.01285 0.01285 -0.10962 D30 2.88548 -0.00018 0.00000 0.00365 0.00365 2.88913 D31 -0.02482 0.00010 0.00000 0.00128 0.00128 -0.02355 D32 3.12434 0.00010 0.00000 0.00141 0.00141 3.12575 D33 3.12957 -0.00001 0.00000 -0.00015 -0.00015 3.12942 D34 -0.00446 -0.00001 0.00000 -0.00001 -0.00001 -0.00447 D35 1.77953 0.00008 0.00000 0.00127 0.00127 1.78079 D36 -0.69554 0.00032 0.00000 -0.00252 -0.00250 -0.69804 D37 -2.86868 0.00013 0.00000 -0.00715 -0.00718 -2.87586 D38 1.45557 0.00007 0.00000 -0.00357 -0.00357 1.45200 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.027083 0.001800 NO RMS Displacement 0.006729 0.001200 NO Predicted change in Energy=-2.593381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551143 -1.094502 -0.280987 2 6 0 -1.481847 -1.384100 0.497726 3 6 0 -0.510965 -0.360638 0.875634 4 6 0 -0.731176 0.995191 0.380992 5 6 0 -1.885834 1.234133 -0.478976 6 6 0 -2.760629 0.247338 -0.784729 7 1 0 -3.279710 -1.857591 -0.555274 8 1 0 -1.309071 -2.392927 0.871347 9 1 0 -2.019422 2.248001 -0.857275 10 1 0 -3.630336 0.424925 -1.413517 11 8 0 1.807260 1.071986 -0.388267 12 16 0 2.058261 -0.353552 -0.268633 13 8 0 1.782646 -1.420180 -1.173941 14 6 0 0.193715 1.981950 0.592727 15 1 0 0.163017 2.926428 0.063158 16 1 0 0.938789 1.954802 1.380599 17 6 0 0.639554 -0.704399 1.544584 18 1 0 1.224615 0.010518 2.111228 19 1 0 0.832199 -1.726801 1.844370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354125 0.000000 3 C 2.457368 1.460446 0.000000 4 C 2.849090 2.497631 1.459944 0.000000 5 C 2.429892 2.823526 2.503703 1.459409 0.000000 6 C 1.448508 2.437532 2.861368 2.457004 1.353704 7 H 1.090113 2.136659 3.457501 3.938272 3.392265 8 H 2.134601 1.089576 2.183389 3.471852 3.913003 9 H 3.433243 3.913716 3.476120 2.182296 1.090360 10 H 2.180812 3.397267 3.948138 3.456964 2.138100 11 O 4.868353 4.199473 3.004002 2.653547 3.697765 12 S 4.668593 3.765860 2.812529 3.165767 4.256862 13 O 4.436796 3.667791 3.253312 3.817216 4.581059 14 C 4.214520 3.761227 2.462586 1.368922 2.456075 15 H 4.863433 4.634121 3.452415 2.151807 2.712114 16 H 4.923287 4.217489 2.778136 2.169989 3.457728 17 C 3.696679 2.461351 1.374540 2.474157 3.772306 18 H 4.604358 3.445763 2.162565 2.790774 4.228628 19 H 4.045238 2.699204 2.146845 3.463360 4.642497 6 7 8 9 10 6 C 0.000000 7 H 2.180096 0.000000 8 H 3.438111 2.491034 0.000000 9 H 2.134784 4.305277 5.003093 0.000000 10 H 1.087797 2.463614 4.306874 2.495607 0.000000 11 O 4.658630 5.872612 4.827397 4.030692 5.571111 12 S 4.883556 5.553217 4.098478 4.872584 5.854650 13 O 4.855249 5.118742 3.832512 5.292594 5.723825 14 C 3.692480 5.303268 4.634171 2.659185 4.590502 15 H 4.055137 5.926353 5.578149 2.463838 4.777825 16 H 4.614084 6.006470 4.920869 3.720895 5.569966 17 C 4.229982 4.593461 2.664866 4.642817 5.315797 18 H 4.932020 5.557788 3.705862 4.933774 6.013827 19 H 4.870092 4.762687 2.444490 5.588352 5.929416 11 12 13 14 15 11 O 0.000000 12 S 1.452403 0.000000 13 O 2.613194 1.425918 0.000000 14 C 2.096166 3.110152 4.149736 0.000000 15 H 2.519182 3.802671 4.800689 1.083247 0.000000 16 H 2.159280 3.049866 4.316048 1.084719 1.811500 17 C 2.873150 2.328857 3.034695 2.884662 3.950268 18 H 2.777349 2.547794 3.626380 2.693538 3.718080 19 H 3.710610 2.802467 3.179240 3.965994 5.027232 16 17 18 19 16 H 0.000000 17 C 2.681004 0.000000 18 H 2.096606 1.083738 0.000000 19 H 3.712229 1.082723 1.800967 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 -2.519519 -1.164631 -0.233031 2 6 0 -1.433843 -1.400381 0.541168 3 6 0 -0.491572 -0.337773 0.881595 4 6 0 -0.758997 0.997077 0.354247 5 6 0 -1.929236 1.177429 -0.498917 6 6 0 -2.775881 0.156333 -0.769228 7 1 0 -3.226675 -1.956854 -0.479324 8 1 0 -1.225883 -2.393175 0.939023 9 1 0 -2.098233 2.176348 -0.902010 10 1 0 -3.657057 0.290291 -1.392836 11 8 0 1.767851 1.132010 -0.444593 12 16 0 2.064410 -0.281433 -0.290626 13 8 0 1.813014 -1.379585 -1.164756 14 6 0 0.136762 2.017206 0.530029 15 1 0 0.071226 2.945984 -0.023597 16 1 0 0.890297 2.033905 1.310107 17 6 0 0.675858 -0.628026 1.546592 18 1 0 1.244062 0.119341 2.087957 19 1 0 0.903347 -1.635717 1.870778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572666 0.8108477 0.6896495 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 341.0910596544 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001186 0.000918 0.000841 Ang= -0.20 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) = -0.540694504468E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9998 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 -0.000005760 0.000011397 -0.000000385 2 6 0.000010339 -0.000011665 -0.000006401 3 6 0.000111171 -0.000003188 -0.000073131 4 6 -0.000094688 0.000076270 0.000016586 5 6 0.000010919 -0.000013186 0.000030226 6 6 0.000002013 -0.000016013 0.000001549 7 1 0.000001031 -0.000000345 -0.000000136 8 1 0.000000557 0.000001149 -0.000000141 9 1 -0.000002166 -0.000000848 -0.000000007 10 1 0.000000425 0.000001272 0.000000364 11 8 -0.000122310 -0.000042514 0.000137390 12 16 -0.000235211 -0.000081485 0.000263985 13 8 0.000003393 0.000027178 0.000048933 14 6 0.000307698 -0.000065827 -0.000090973 15 1 -0.000098323 0.000000762 -0.000021877 16 1 -0.000057263 0.000024922 0.000024622 17 6 0.000056204 0.000091071 -0.000127430 18 1 0.000036951 -0.000054320 -0.000088159 19 1 0.000075021 0.000055371 -0.000115015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307698 RMS 0.000082588 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 0.001066595 RMS 0.000247971 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 --- -0.09066 0.00075 0.00853 0.00875 0.01124 Eigenvalues --- 0.01303 0.01690 0.02176 0.02282 0.02391 Eigenvalues --- 0.02658 0.02765 0.03035 0.03269 0.04427 Eigenvalues --- 0.05118 0.06560 0.07441 0.07949 0.09201 Eigenvalues --- 0.10284 0.10294 0.10812 0.10945 0.11165 Eigenvalues --- 0.11267 0.14414 0.14857 0.15016 0.16551 Eigenvalues --- 0.20113 0.22322 0.25879 0.26268 0.26332 Eigenvalues --- 0.26791 0.27450 0.27547 0.27971 0.28067 Eigenvalues --- 0.30652 0.40666 0.41674 0.43392 0.46570 Eigenvalues --- 0.50196 0.62039 0.63634 0.66692 0.70458 Eigenvalues --- 0.83141 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 A24 1 -0.69652 0.28704 0.23397 0.23043 0.18110 R7 A20 A19 R9 D18 1 0.17810 -0.14960 -0.14269 0.14083 -0.14081 RFO step: Lambda0=9.965048197D-06 Lambda=-3.01564123D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03157983 RMS(Int)= 0.00037322 Iteration 2 RMS(Cart)= 0.00045517 RMS(Int)= 0.00008703 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00008703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 0.00002 0.00000 0.00008 0.00009 2.55901 R2 2.73728 0.00003 0.00000 0.00019 0.00022 2.73750 R3 2.06002 0.00000 0.00000 0.00011 0.00011 2.06013 R4 2.75984 -0.00002 0.00000 -0.00058 -0.00060 2.75924 R5 2.05900 0.00000 0.00000 0.00025 0.00025 2.05925 R6 2.75889 -0.00021 0.00000 0.00105 0.00102 2.75991 R7 2.59750 -0.00004 0.00000 0.00105 0.00105 2.59856 R8 2.75788 -0.00005 0.00000 0.00029 0.00029 2.75817 R9 2.58689 -0.00018 0.00000 -0.00247 -0.00247 2.58442 R10 2.55813 0.00003 0.00000 -0.00022 -0.00020 2.55793 R11 2.06048 0.00000 0.00000 -0.00002 -0.00002 2.06046 R12 2.05564 0.00000 0.00000 0.00018 0.00018 2.05582 R13 2.74464 0.00004 0.00000 -0.00010 -0.00010 2.74455 R14 3.96118 -0.00044 0.00000 0.04191 0.04191 4.00309 R15 2.69459 -0.00005 0.00000 0.00140 0.00140 2.69600 R16 2.04704 0.00001 0.00000 -0.00081 -0.00081 2.04623 R17 2.04982 -0.00002 0.00000 0.00035 0.00035 2.05017 R18 2.04797 -0.00006 0.00000 0.00070 0.00070 2.04867 R19 2.04605 -0.00007 0.00000 0.00029 0.00029 2.04634 A1 2.10866 0.00000 0.00000 0.00026 0.00022 2.10888 A2 2.12087 0.00000 0.00000 -0.00026 -0.00024 2.12062 A3 2.05364 0.00000 0.00000 -0.00002 0.00000 2.05364 A4 2.12220 -0.00006 0.00000 -0.00029 -0.00038 2.12182 A5 2.11815 0.00003 0.00000 -0.00031 -0.00027 2.11787 A6 2.04284 0.00003 0.00000 0.00061 0.00065 2.04348 A7 2.05202 0.00006 0.00000 0.00023 0.00011 2.05213 A8 2.10262 0.00018 0.00000 0.00003 0.00008 2.10271 A9 2.12163 -0.00026 0.00000 -0.00030 -0.00024 2.12139 A10 2.06126 0.00007 0.00000 0.00035 0.00021 2.06146 A11 2.11193 -0.00052 0.00000 -0.00161 -0.00160 2.11033 A12 2.10328 0.00043 0.00000 0.00318 0.00319 2.10647 A13 2.12354 -0.00007 0.00000 -0.00043 -0.00049 2.12305 A14 2.04161 0.00003 0.00000 0.00011 0.00013 2.04175 A15 2.11798 0.00003 0.00000 0.00035 0.00037 2.11835 A16 2.09818 0.00000 0.00000 0.00037 0.00035 2.09853 A17 2.05769 0.00000 0.00000 -0.00016 -0.00015 2.05754 A18 2.12729 0.00000 0.00000 -0.00022 -0.00021 2.12708 A19 2.11830 -0.00107 0.00000 -0.00810 -0.00810 2.11020 A20 2.27640 0.00004 0.00000 -0.00195 -0.00195 2.27445 A21 1.70598 -0.00097 0.00000 -0.01271 -0.01268 1.69330 A22 2.13380 -0.00002 0.00000 0.00185 0.00179 2.13559 A23 2.16323 0.00002 0.00000 0.00165 0.00140 2.16464 A24 1.74317 0.00086 0.00000 0.04772 0.04764 1.79081 A25 1.36977 0.00000 0.00000 -0.03327 -0.03323 1.33654 A26 1.97836 0.00003 0.00000 -0.00367 -0.00337 1.97499 A27 2.14284 0.00005 0.00000 -0.00087 -0.00088 2.14196 A28 2.11746 0.00004 0.00000 0.00011 0.00009 2.11755 A29 1.96286 -0.00003 0.00000 -0.00256 -0.00257 1.96029 D1 0.01469 0.00006 0.00000 0.00526 0.00525 0.01995 D2 -3.12835 0.00010 0.00000 0.01041 0.01041 -3.11794 D3 -3.13231 -0.00001 0.00000 0.00115 0.00115 -3.13116 D4 0.00783 0.00004 0.00000 0.00630 0.00630 0.01414 D5 -0.00216 -0.00004 0.00000 0.00989 0.00989 0.00773 D6 3.13204 -0.00005 0.00000 0.00822 0.00822 3.14026 D7 -3.13854 0.00002 0.00000 0.01384 0.01384 -3.12470 D8 -0.00435 0.00001 0.00000 0.01217 0.01218 0.00783 D9 -0.00166 0.00002 0.00000 -0.02708 -0.02707 -0.02873 D10 -3.01918 0.00021 0.00000 -0.02661 -0.02660 -3.04578 D11 3.14132 -0.00002 0.00000 -0.03202 -0.03201 3.10931 D12 0.12380 0.00017 0.00000 -0.03155 -0.03155 0.09225 D13 -0.02253 -0.00012 0.00000 0.03367 0.03367 0.01115 D14 -3.04045 0.00000 0.00000 0.01577 0.01580 -3.02465 D15 2.99356 -0.00027 0.00000 0.03322 0.03322 3.02679 D16 -0.02436 -0.00016 0.00000 0.01533 0.01535 -0.00901 D17 -2.79654 -0.00016 0.00000 -0.00354 -0.00355 -2.80008 D18 -0.04791 0.00003 0.00000 -0.01452 -0.01453 -0.06244 D19 0.47415 0.00001 0.00000 -0.00309 -0.00309 0.47107 D20 -3.06041 0.00020 0.00000 -0.01407 -0.01406 -3.07447 D21 0.03570 0.00014 0.00000 -0.02022 -0.02022 0.01548 D22 -3.11679 0.00009 0.00000 -0.01773 -0.01774 -3.13453 D23 3.05426 -0.00005 0.00000 -0.00277 -0.00274 3.05152 D24 -0.09823 -0.00010 0.00000 -0.00028 -0.00026 -0.09849 D25 1.03975 -0.00077 0.00000 -0.00912 -0.00912 1.03063 D26 2.90533 -0.00040 0.00000 0.04123 0.04123 2.94657 D27 -0.37910 -0.00013 0.00000 0.03934 0.03933 -0.33977 D28 -1.97520 -0.00063 0.00000 -0.02723 -0.02724 -2.00244 D29 -0.10962 -0.00025 0.00000 0.02311 0.02312 -0.08650 D30 2.88913 0.00002 0.00000 0.02122 0.02122 2.91035 D31 -0.02355 -0.00006 0.00000 -0.00191 -0.00191 -0.02545 D32 3.12575 -0.00004 0.00000 -0.00018 -0.00018 3.12557 D33 3.12942 -0.00001 0.00000 -0.00451 -0.00450 3.12492 D34 -0.00447 0.00000 0.00000 -0.00277 -0.00277 -0.00724 D35 1.78079 -0.00003 0.00000 0.03155 0.03155 1.81235 D36 -0.69804 -0.00018 0.00000 -0.03024 -0.03043 -0.72846 D37 -2.87586 -0.00011 0.00000 -0.04196 -0.04230 -2.91815 D38 1.45200 -0.00001 0.00000 -0.02756 -0.02704 1.42496 Item Value Threshold Converged? Maximum Force 0.001067 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.106537 0.001800 NO RMS Displacement 0.031561 0.001200 NO Predicted change in Energy=-1.078794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544915 -1.092700 -0.292336 2 6 0 -1.465495 -1.383406 0.471944 3 6 0 -0.506578 -0.354294 0.863575 4 6 0 -0.731072 1.001928 0.370343 5 6 0 -1.901798 1.244289 -0.466901 6 6 0 -2.773975 0.255010 -0.771623 7 1 0 -3.265340 -1.860127 -0.576094 8 1 0 -1.273310 -2.398398 0.818819 9 1 0 -2.047878 2.261774 -0.830556 10 1 0 -3.655601 0.434652 -1.383161 11 8 0 1.810675 1.040896 -0.406680 12 16 0 2.057952 -0.380369 -0.238795 13 8 0 1.795262 -1.473127 -1.117564 14 6 0 0.193143 1.987885 0.580326 15 1 0 0.140692 2.947297 0.081052 16 1 0 0.963485 1.945384 1.343076 17 6 0 0.639640 -0.691799 1.544141 18 1 0 1.214507 0.027221 2.116701 19 1 0 0.830529 -1.711534 1.854497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354171 0.000000 3 C 2.456867 1.460127 0.000000 4 C 2.848972 2.497903 1.460484 0.000000 5 C 2.430143 2.824282 2.504451 1.459560 0.000000 6 C 1.448623 2.437824 2.861157 2.456711 1.353596 7 H 1.090171 2.136606 3.457014 3.938225 3.392428 8 H 2.134594 1.089709 2.183631 3.472372 3.913725 9 H 3.433545 3.914462 3.476996 2.182510 1.090349 10 H 2.180901 3.397545 3.947988 3.456798 2.137959 11 O 4.851440 4.169234 2.988271 2.658149 3.718528 12 S 4.657969 3.731744 2.791543 3.171821 4.286160 13 O 4.434283 3.628653 3.236536 3.836942 4.634216 14 C 4.212898 3.758781 2.460821 1.367617 2.457315 15 H 4.865540 4.635474 3.454244 2.151307 2.715189 16 H 4.920711 4.211847 2.771195 2.169756 3.460837 17 C 3.697940 2.461609 1.375098 2.474947 3.775134 18 H 4.603362 3.446376 2.162871 2.790178 4.227010 19 H 4.047897 2.700158 2.147529 3.464706 4.646654 6 7 8 9 10 6 C 0.000000 7 H 2.180247 0.000000 8 H 3.438325 2.490722 0.000000 9 H 2.134899 4.305466 5.003758 0.000000 10 H 1.087894 2.463671 4.306994 2.495701 0.000000 11 O 4.665814 5.848979 4.779284 4.069231 5.585805 12 S 4.902565 5.535422 4.035876 4.918226 5.883751 13 O 4.897353 5.104179 3.744575 5.366711 5.781183 14 C 3.692481 5.301472 4.631073 2.662289 4.591367 15 H 4.058417 5.928256 5.578544 2.467957 4.782170 16 H 4.614967 6.004005 4.913912 3.727343 5.572310 17 C 4.232255 4.594480 2.664197 4.646024 5.318560 18 H 4.929736 5.557180 3.709091 4.931806 6.011072 19 H 4.874039 4.765081 2.443471 5.593024 5.934131 11 12 13 14 15 11 O 0.000000 12 S 1.452352 0.000000 13 O 2.612644 1.426661 0.000000 14 C 2.118343 3.123635 4.174712 0.000000 15 H 2.580908 3.853770 4.869746 1.082819 0.000000 16 H 2.144172 3.018162 4.293345 1.084905 1.809288 17 C 2.859940 2.299447 3.005097 2.882535 3.953808 18 H 2.783955 2.534935 3.612311 2.692180 3.718035 19 H 3.694520 2.767750 3.133799 3.964275 5.032463 16 17 18 19 16 H 0.000000 17 C 2.664589 0.000000 18 H 2.083472 1.084107 0.000000 19 H 3.694898 1.082875 1.799850 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 -2.494808 -1.202462 -0.224997 2 6 0 -1.389068 -1.415345 0.527199 3 6 0 -0.476096 -0.328327 0.869024 4 6 0 -0.776629 0.998992 0.339007 5 6 0 -1.972403 1.156811 -0.482902 6 6 0 -2.799233 0.116572 -0.740732 7 1 0 -3.180818 -2.013074 -0.471518 8 1 0 -1.140396 -2.408211 0.901160 9 1 0 -2.175450 2.153916 -0.874582 10 1 0 -3.699248 0.233149 -1.340647 11 8 0 1.746081 1.139067 -0.486870 12 16 0 2.066951 -0.262274 -0.280439 13 8 0 1.843929 -1.393728 -1.120341 14 6 0 0.100683 2.035510 0.501275 15 1 0 -0.008327 2.975009 -0.025940 16 1 0 0.885349 2.055088 1.250230 17 6 0 0.697230 -0.587259 1.537721 18 1 0 1.245333 0.176907 2.077093 19 1 0 0.944208 -1.586069 1.875356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6662714 0.8128177 0.6858649 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 341.1640535378 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.006319 -0.001549 -0.007189 Ang= 1.11 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) = -0.528032462404E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9998 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 0.000133090 -0.000094756 -0.000156354 2 6 -0.000048411 -0.000004120 -0.000020067 3 6 -0.000089349 -0.000217040 -0.000743680 4 6 -0.000430579 0.000236696 0.001252510 5 6 0.000004708 -0.000041829 -0.000251282 6 6 -0.000033473 0.000124131 0.000060549 7 1 -0.000036359 0.000019864 0.000047116 8 1 -0.000142317 0.000047096 0.000259163 9 1 0.000016784 0.000001943 0.000001499 10 1 0.000012640 -0.000015331 -0.000021038 11 8 0.000297569 -0.000095744 0.000030774 12 16 0.001044185 0.000347055 -0.001352379 13 8 -0.000041955 -0.000138778 -0.000188285 14 6 -0.000450283 0.000242132 0.000733121 15 1 0.000519509 -0.000413529 -0.000977743 16 1 -0.000300807 0.000358230 0.000256957 17 6 -0.000237243 -0.000243807 0.000723260 18 1 -0.000139388 0.000177854 0.000314002 19 1 -0.000078321 -0.000290066 0.000031876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352379 RMS 0.000401909 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 0.004868545 RMS 0.000941106 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 --- -0.10815 0.00620 0.00869 0.00947 0.01133 Eigenvalues --- 0.01655 0.01939 0.02217 0.02276 0.02407 Eigenvalues --- 0.02563 0.02773 0.03033 0.03289 0.04426 Eigenvalues --- 0.05118 0.06556 0.07444 0.07980 0.09207 Eigenvalues --- 0.10280 0.10291 0.10813 0.10944 0.11166 Eigenvalues --- 0.11267 0.14409 0.14857 0.15023 0.16546 Eigenvalues --- 0.20124 0.22979 0.25886 0.26267 0.26334 Eigenvalues --- 0.26796 0.27452 0.27552 0.27993 0.28068 Eigenvalues --- 0.30677 0.40677 0.41701 0.43429 0.46617 Eigenvalues --- 0.50209 0.62240 0.63633 0.66714 0.70476 Eigenvalues --- 0.83663 Eigenvectors required to have negative eigenvalues: R14 D19 R13 D17 D27 1 -0.73980 0.25463 0.22393 0.20439 -0.17893 R7 D30 A19 R9 R6 1 0.17051 -0.15003 -0.14148 0.13979 -0.13837 RFO step: Lambda0=1.075508142D-04 Lambda=-3.54951825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02703998 RMS(Int)= 0.00029996 Iteration 2 RMS(Cart)= 0.00035896 RMS(Int)= 0.00006802 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 -0.00010 0.00000 -0.00019 -0.00019 2.55883 R2 2.73750 -0.00012 0.00000 -0.00011 -0.00009 2.73741 R3 2.06013 0.00000 0.00000 -0.00011 -0.00011 2.06002 R4 2.75924 0.00009 0.00000 0.00073 0.00071 2.75995 R5 2.05925 0.00001 0.00000 -0.00020 -0.00020 2.05906 R6 2.75991 0.00074 0.00000 -0.00055 -0.00057 2.75935 R7 2.59856 0.00024 0.00000 -0.00114 -0.00114 2.59742 R8 2.75817 0.00020 0.00000 0.00004 0.00004 2.75821 R9 2.58442 0.00071 0.00000 0.00184 0.00184 2.58626 R10 2.55793 -0.00013 0.00000 0.00003 0.00005 2.55797 R11 2.06046 0.00000 0.00000 0.00004 0.00004 2.06050 R12 2.05582 0.00000 0.00000 -0.00015 -0.00015 2.05568 R13 2.74455 -0.00021 0.00000 -0.00064 -0.00064 2.74391 R14 4.00309 0.00165 0.00000 -0.03210 -0.03210 3.97098 R15 2.69600 0.00023 0.00000 -0.00130 -0.00130 2.69470 R16 2.04623 0.00006 0.00000 0.00086 0.00086 2.04709 R17 2.05017 -0.00005 0.00000 -0.00068 -0.00068 2.04950 R18 2.04867 0.00021 0.00000 -0.00065 -0.00065 2.04801 R19 2.04634 0.00027 0.00000 -0.00025 -0.00025 2.04609 A1 2.10888 -0.00002 0.00000 -0.00023 -0.00026 2.10862 A2 2.12062 0.00002 0.00000 0.00028 0.00029 2.12092 A3 2.05364 0.00000 0.00000 -0.00002 -0.00001 2.05364 A4 2.12182 0.00020 0.00000 0.00053 0.00046 2.12228 A5 2.11787 -0.00008 0.00000 0.00022 0.00025 2.11812 A6 2.04348 -0.00012 0.00000 -0.00073 -0.00070 2.04278 A7 2.05213 -0.00009 0.00000 0.00005 -0.00005 2.05209 A8 2.10271 -0.00067 0.00000 -0.00051 -0.00047 2.10224 A9 2.12139 0.00083 0.00000 0.00056 0.00061 2.12199 A10 2.06146 -0.00039 0.00000 -0.00037 -0.00049 2.06097 A11 2.11033 0.00204 0.00000 0.00194 0.00193 2.11226 A12 2.10647 -0.00164 0.00000 -0.00318 -0.00318 2.10328 A13 2.12305 0.00031 0.00000 0.00070 0.00066 2.12371 A14 2.04175 -0.00017 0.00000 -0.00030 -0.00028 2.04147 A15 2.11835 -0.00014 0.00000 -0.00042 -0.00040 2.11795 A16 2.09853 0.00000 0.00000 -0.00027 -0.00029 2.09824 A17 2.05754 -0.00001 0.00000 0.00007 0.00008 2.05762 A18 2.12708 0.00001 0.00000 0.00021 0.00022 2.12730 A19 2.11020 0.00487 0.00000 0.00835 0.00835 2.11854 A20 2.27445 -0.00015 0.00000 0.00222 0.00222 2.27667 A21 1.69330 0.00353 0.00000 0.01075 0.01075 1.70405 A22 2.13559 -0.00043 0.00000 -0.00260 -0.00266 2.13293 A23 2.16464 0.00026 0.00000 -0.00033 -0.00051 2.16413 A24 1.79081 -0.00345 0.00000 -0.04270 -0.04277 1.74804 A25 1.33654 0.00029 0.00000 0.02870 0.02872 1.36525 A26 1.97499 0.00008 0.00000 0.00337 0.00360 1.97859 A27 2.14196 -0.00014 0.00000 0.00093 0.00092 2.14287 A28 2.11755 -0.00013 0.00000 0.00009 0.00008 2.11763 A29 1.96029 0.00016 0.00000 0.00258 0.00256 1.96285 D1 0.01995 -0.00019 0.00000 -0.00484 -0.00484 0.01510 D2 -3.11794 -0.00041 0.00000 -0.00979 -0.00978 -3.12772 D3 -3.13116 0.00005 0.00000 -0.00099 -0.00100 -3.13216 D4 0.01414 -0.00017 0.00000 -0.00594 -0.00594 0.00820 D5 0.00773 0.00009 0.00000 -0.00869 -0.00869 -0.00096 D6 3.14026 0.00013 0.00000 -0.00708 -0.00708 3.13318 D7 -3.12470 -0.00014 0.00000 -0.01239 -0.01240 -3.13710 D8 0.00783 -0.00010 0.00000 -0.01078 -0.01078 -0.00295 D9 -0.02873 0.00006 0.00000 0.02424 0.02425 -0.00448 D10 -3.04578 -0.00055 0.00000 0.02340 0.02341 -3.02237 D11 3.10931 0.00028 0.00000 0.02899 0.02899 3.13830 D12 0.09225 -0.00034 0.00000 0.02815 0.02815 0.12041 D13 0.01115 0.00016 0.00000 -0.03007 -0.03006 -0.01892 D14 -3.02465 0.00010 0.00000 -0.01266 -0.01264 -3.03729 D15 3.02679 0.00067 0.00000 -0.02930 -0.02929 2.99749 D16 -0.00901 0.00061 0.00000 -0.01190 -0.01187 -0.02088 D17 -2.80008 0.00056 0.00000 0.00271 0.00270 -2.79738 D18 -0.06244 0.00025 0.00000 0.01429 0.01428 -0.04816 D19 0.47107 -0.00001 0.00000 0.00187 0.00188 0.47294 D20 -3.07447 -0.00032 0.00000 0.01345 0.01346 -3.06101 D21 0.01548 -0.00026 0.00000 0.01804 0.01804 0.03352 D22 -3.13453 -0.00014 0.00000 0.01564 0.01563 -3.11889 D23 3.05152 0.00003 0.00000 0.00100 0.00103 3.05255 D24 -0.09849 0.00015 0.00000 -0.00140 -0.00137 -0.09986 D25 1.03063 0.00244 0.00000 0.00498 0.00497 1.03560 D26 2.94657 0.00056 0.00000 -0.04106 -0.04105 2.90552 D27 -0.33977 -0.00025 0.00000 -0.03679 -0.03679 -0.37656 D28 -2.00244 0.00230 0.00000 0.02265 0.02265 -1.97980 D29 -0.08650 0.00042 0.00000 -0.02339 -0.02338 -0.10988 D30 2.91035 -0.00039 0.00000 -0.01912 -0.01912 2.89123 D31 -0.02545 0.00014 0.00000 0.00164 0.00165 -0.02380 D32 3.12557 0.00010 0.00000 -0.00003 -0.00003 3.12554 D33 3.12492 0.00001 0.00000 0.00415 0.00416 3.12908 D34 -0.00724 -0.00002 0.00000 0.00247 0.00248 -0.00476 D35 1.81235 0.00005 0.00000 -0.02808 -0.02808 1.78427 D36 -0.72846 0.00056 0.00000 0.02848 0.02836 -0.70011 D37 -2.91815 0.00082 0.00000 0.04063 0.04035 -2.87781 D38 1.42496 0.00011 0.00000 0.02566 0.02607 1.45103 Item Value Threshold Converged? Maximum Force 0.004869 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.091310 0.001800 NO RMS Displacement 0.027095 0.001200 NO Predicted change in Energy=-1.267887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550066 -1.094184 -0.282868 2 6 0 -1.479471 -1.383812 0.493954 3 6 0 -0.510346 -0.359445 0.874137 4 6 0 -0.731831 0.996925 0.380840 5 6 0 -1.888701 1.235980 -0.476413 6 6 0 -2.762590 0.248687 -0.782774 7 1 0 -3.277343 -1.857946 -0.558706 8 1 0 -1.304087 -2.393465 0.864198 9 1 0 -2.024484 2.250518 -0.852153 10 1 0 -3.633890 0.426516 -1.409318 11 8 0 1.808853 1.066036 -0.389252 12 16 0 2.058997 -0.358763 -0.263879 13 8 0 1.785596 -1.428828 -1.165883 14 6 0 0.192728 1.983800 0.591331 15 1 0 0.159647 2.928384 0.062039 16 1 0 0.941011 1.956374 1.375911 17 6 0 0.639531 -0.702890 1.544261 18 1 0 1.223601 0.012077 2.111908 19 1 0 0.832769 -1.725380 1.843433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354072 0.000000 3 C 2.457429 1.460503 0.000000 4 C 2.849425 2.497933 1.460184 0.000000 5 C 2.429923 2.823542 2.503842 1.459581 0.000000 6 C 1.448577 2.437516 2.861430 2.457201 1.353620 7 H 1.090116 2.136643 3.457574 3.938613 3.392268 8 H 2.134562 1.089605 2.183429 3.472155 3.913040 9 H 3.433271 3.913745 3.476291 2.182365 1.090369 10 H 2.180847 3.397243 3.948219 3.457163 2.138044 11 O 4.866008 4.194625 3.001139 2.655728 3.702483 12 S 4.667404 3.761089 2.810090 3.168955 4.262944 13 O 4.437304 3.663024 3.252171 3.822836 4.590973 14 C 4.214395 3.761189 2.462740 1.368590 2.455944 15 H 4.862361 4.633389 3.452277 2.151024 2.711068 16 H 4.923928 4.218225 2.778710 2.170048 3.457938 17 C 3.696626 2.461091 1.374496 2.474582 3.772836 18 H 4.604273 3.445704 2.162563 2.791100 4.228920 19 H 4.045137 2.698928 2.146921 3.463827 4.643030 6 7 8 9 10 6 C 0.000000 7 H 2.180156 0.000000 8 H 3.438127 2.491019 0.000000 9 H 2.134700 4.305258 5.003140 0.000000 10 H 1.087817 2.463623 4.306873 2.495517 0.000000 11 O 4.660580 5.869223 4.819718 4.038780 5.574313 12 S 4.887325 5.550766 4.089364 4.881519 5.859835 13 O 4.862800 5.117242 3.820719 5.305914 5.733445 14 C 3.692247 5.303112 4.634152 2.659101 4.590288 15 H 4.053881 5.925132 5.577460 2.462859 4.776521 16 H 4.614409 6.007187 4.921729 3.720880 5.570250 17 C 4.230251 4.593314 2.664242 4.643533 5.316138 18 H 4.932027 5.557668 3.705755 4.934200 6.013819 19 H 4.870370 4.762443 2.443643 5.589082 5.929763 11 12 13 14 15 11 O 0.000000 12 S 1.452014 0.000000 13 O 2.613053 1.425973 0.000000 14 C 2.101355 3.114795 4.155847 0.000000 15 H 2.528217 3.810393 4.810073 1.083275 0.000000 16 H 2.159086 3.049371 4.316669 1.084547 1.811517 17 C 2.869649 2.324365 3.030731 2.885482 3.951383 18 H 2.776536 2.545540 3.624357 2.694911 3.720056 19 H 3.705351 2.795002 3.170458 3.966790 5.028318 16 17 18 19 16 H 0.000000 17 C 2.681588 0.000000 18 H 2.098057 1.083761 0.000000 19 H 3.712897 1.082742 1.800995 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 -2.515096 -1.171988 -0.231383 2 6 0 -1.426450 -1.402799 0.540035 3 6 0 -0.489246 -0.335491 0.879993 4 6 0 -0.763177 0.998130 0.352212 5 6 0 -1.937188 1.173201 -0.497154 6 6 0 -2.779679 0.148270 -0.765507 7 1 0 -3.218486 -1.967715 -0.477176 8 1 0 -1.211999 -2.395072 0.935818 9 1 0 -2.112296 2.171562 -0.899049 10 1 0 -3.663598 0.278446 -1.386060 11 8 0 1.764780 1.132949 -0.450378 12 16 0 2.065599 -0.278346 -0.288815 13 8 0 1.819387 -1.381995 -1.157570 14 6 0 0.128890 2.021702 0.524133 15 1 0 0.057120 2.949411 -0.030566 16 1 0 0.886428 2.041976 1.299999 17 6 0 0.679301 -0.620326 1.545280 18 1 0 1.244545 0.129896 2.085839 19 1 0 0.911242 -1.626798 1.870160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582915 0.8108611 0.6887650 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 341.0777575397 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.004999 0.001378 0.005834 Ang= -0.89 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) = -0.540834257180E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9998 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 -0.000001405 0.000009254 -0.000018105 2 6 0.000013592 0.000004153 0.000007292 3 6 -0.000005601 0.000009465 -0.000050835 4 6 -0.000084444 -0.000052407 0.000050468 5 6 0.000025812 0.000009473 0.000012667 6 6 -0.000010214 -0.000018171 0.000006074 7 1 -0.000002220 0.000000962 0.000003545 8 1 -0.000010690 0.000004419 0.000015081 9 1 0.000000582 -0.000000614 -0.000001605 10 1 0.000003846 -0.000001325 -0.000004766 11 8 -0.000046590 0.000120325 0.000058595 12 16 -0.000035731 -0.000082328 0.000021806 13 8 -0.000007905 0.000002828 0.000013355 14 6 0.000146910 -0.000040750 -0.000094130 15 1 -0.000013213 0.000005542 -0.000005973 16 1 -0.000023618 0.000016048 0.000034435 17 6 0.000044198 0.000015397 -0.000023524 18 1 -0.000000888 -0.000007902 -0.000008024 19 1 0.000007578 0.000005630 -0.000016356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146910 RMS 0.000038399 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 0.000195333 RMS 0.000038915 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 --- -0.09494 0.00446 0.00869 0.00934 0.01123 Eigenvalues --- 0.01657 0.01868 0.02208 0.02279 0.02400 Eigenvalues --- 0.02584 0.02768 0.03033 0.03269 0.04421 Eigenvalues --- 0.05119 0.06550 0.07434 0.07976 0.09204 Eigenvalues --- 0.10278 0.10289 0.10813 0.10944 0.11165 Eigenvalues --- 0.11267 0.14413 0.14857 0.15026 0.16551 Eigenvalues --- 0.20138 0.22968 0.25888 0.26268 0.26334 Eigenvalues --- 0.26795 0.27451 0.27549 0.27998 0.28068 Eigenvalues --- 0.30675 0.40677 0.41719 0.43440 0.46627 Eigenvalues --- 0.50227 0.62391 0.63635 0.66725 0.70488 Eigenvalues --- 0.84140 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 R7 1 -0.72010 0.27674 0.22783 0.22410 0.17105 D27 A20 A19 R9 R6 1 -0.16465 -0.14135 -0.14105 0.13833 -0.13730 RFO step: Lambda0=5.589343177D-07 Lambda=-4.11171161D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104576 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55883 0.00001 0.00000 -0.00009 -0.00009 2.55874 R2 2.73741 -0.00001 0.00000 0.00011 0.00011 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75995 -0.00001 0.00000 0.00015 0.00015 2.76010 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75935 -0.00006 0.00000 0.00024 0.00024 2.75959 R7 2.59742 0.00002 0.00000 -0.00036 -0.00036 2.59706 R8 2.75821 -0.00002 0.00000 0.00014 0.00014 2.75834 R9 2.58626 0.00003 0.00000 -0.00025 -0.00025 2.58601 R10 2.55797 0.00002 0.00000 -0.00007 -0.00007 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74391 0.00007 0.00000 -0.00034 -0.00034 2.74357 R14 3.97098 -0.00013 0.00000 0.00220 0.00220 3.97319 R15 2.69470 -0.00001 0.00000 -0.00017 -0.00017 2.69453 R16 2.04709 0.00001 0.00000 -0.00001 -0.00001 2.04709 R17 2.04950 0.00001 0.00000 -0.00001 -0.00001 2.04948 R18 2.04801 -0.00001 0.00000 -0.00007 -0.00007 2.04794 R19 2.04609 -0.00001 0.00000 -0.00006 -0.00006 2.04603 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12092 0.00000 0.00000 0.00004 0.00004 2.12096 A3 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12228 -0.00001 0.00000 0.00004 0.00004 2.12233 A5 2.11812 0.00000 0.00000 0.00002 0.00002 2.11814 A6 2.04278 0.00001 0.00000 -0.00007 -0.00007 2.04272 A7 2.05209 0.00001 0.00000 -0.00004 -0.00004 2.05205 A8 2.10224 0.00003 0.00000 -0.00001 -0.00001 2.10222 A9 2.12199 -0.00005 0.00000 0.00010 0.00010 2.12209 A10 2.06097 0.00002 0.00000 -0.00009 -0.00009 2.06088 A11 2.11226 -0.00007 0.00000 0.00017 0.00017 2.11244 A12 2.10328 0.00005 0.00000 -0.00013 -0.00013 2.10315 A13 2.12371 -0.00001 0.00000 0.00005 0.00005 2.12377 A14 2.04147 0.00001 0.00000 -0.00006 -0.00006 2.04141 A15 2.11795 0.00001 0.00000 0.00001 0.00001 2.11796 A16 2.09824 0.00000 0.00000 0.00002 0.00002 2.09826 A17 2.05762 0.00000 0.00000 -0.00005 -0.00005 2.05757 A18 2.12730 0.00000 0.00000 0.00002 0.00002 2.12732 A19 2.11854 -0.00020 0.00000 -0.00018 -0.00018 2.11836 A20 2.27667 0.00001 0.00000 0.00045 0.00045 2.27712 A21 1.70405 -0.00011 0.00000 0.00018 0.00018 1.70423 A22 2.13293 0.00001 0.00000 0.00005 0.00005 2.13297 A23 2.16413 -0.00001 0.00000 -0.00002 -0.00002 2.16411 A24 1.74804 0.00010 0.00000 -0.00019 -0.00019 1.74785 A25 1.36525 0.00001 0.00000 -0.00027 -0.00027 1.36498 A26 1.97859 0.00001 0.00000 0.00001 0.00001 1.97859 A27 2.14287 0.00001 0.00000 0.00030 0.00030 2.14317 A28 2.11763 0.00000 0.00000 0.00021 0.00021 2.11784 A29 1.96285 0.00000 0.00000 0.00013 0.00013 1.96298 D1 0.01510 0.00000 0.00000 -0.00030 -0.00030 0.01480 D2 -3.12772 0.00001 0.00000 -0.00056 -0.00056 -3.12828 D3 -3.13216 0.00000 0.00000 -0.00007 -0.00007 -3.13224 D4 0.00820 0.00000 0.00000 -0.00034 -0.00034 0.00786 D5 -0.00096 -0.00001 0.00000 -0.00048 -0.00048 -0.00145 D6 3.13318 -0.00001 0.00000 -0.00043 -0.00043 3.13275 D7 -3.13710 0.00000 0.00000 -0.00070 -0.00070 -3.13780 D8 -0.00295 0.00000 0.00000 -0.00065 -0.00065 -0.00360 D9 -0.00448 0.00001 0.00000 0.00118 0.00118 -0.00330 D10 -3.02237 0.00004 0.00000 0.00077 0.00077 -3.02160 D11 3.13830 0.00001 0.00000 0.00143 0.00143 3.13972 D12 0.12041 0.00003 0.00000 0.00102 0.00102 0.12143 D13 -0.01892 -0.00003 0.00000 -0.00128 -0.00128 -0.02019 D14 -3.03729 -0.00001 0.00000 -0.00081 -0.00081 -3.03810 D15 2.99749 -0.00005 0.00000 -0.00088 -0.00088 2.99661 D16 -0.02088 -0.00002 0.00000 -0.00041 -0.00041 -0.02129 D17 -2.79738 -0.00001 0.00000 -0.00111 -0.00111 -2.79849 D18 -0.04816 0.00001 0.00000 0.00092 0.00092 -0.04723 D19 0.47294 0.00001 0.00000 -0.00152 -0.00152 0.47143 D20 -3.06101 0.00002 0.00000 0.00052 0.00052 -3.06050 D21 0.03352 0.00002 0.00000 0.00056 0.00056 0.03408 D22 -3.11889 0.00002 0.00000 0.00062 0.00062 -3.11827 D23 3.05255 -0.00001 0.00000 0.00012 0.00012 3.05267 D24 -0.09986 -0.00001 0.00000 0.00019 0.00019 -0.09967 D25 1.03560 -0.00010 0.00000 0.00004 0.00004 1.03564 D26 2.90552 -0.00005 0.00000 -0.00005 -0.00005 2.90547 D27 -0.37656 -0.00004 0.00000 0.00025 0.00025 -0.37631 D28 -1.97980 -0.00008 0.00000 0.00051 0.00051 -1.97928 D29 -0.10988 -0.00002 0.00000 0.00042 0.00042 -0.10945 D30 2.89123 -0.00002 0.00000 0.00072 0.00072 2.89195 D31 -0.02380 -0.00001 0.00000 0.00033 0.00033 -0.02347 D32 3.12554 0.00000 0.00000 0.00028 0.00028 3.12582 D33 3.12908 0.00000 0.00000 0.00027 0.00027 3.12935 D34 -0.00476 0.00000 0.00000 0.00021 0.00021 -0.00455 D35 1.78427 -0.00003 0.00000 -0.00186 -0.00186 1.78241 D36 -0.70011 0.00000 0.00000 0.00190 0.00190 -0.69821 D37 -2.87781 0.00000 0.00000 0.00185 0.00185 -2.87596 D38 1.45103 0.00001 0.00000 0.00184 0.00184 1.45287 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003677 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy= 7.388431D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550104 -1.094294 -0.282607 2 6 0 -1.479963 -1.383796 0.494810 3 6 0 -0.510402 -0.359573 0.874566 4 6 0 -0.731896 0.996941 0.381292 5 6 0 -1.888298 1.235725 -0.476789 6 6 0 -2.762014 0.248407 -0.783391 7 1 0 -3.277631 -1.857915 -0.558167 8 1 0 -1.305306 -2.393171 0.866143 9 1 0 -2.023764 2.250146 -0.852966 10 1 0 -3.632785 0.426005 -1.410738 11 8 0 1.809966 1.066434 -0.388722 12 16 0 2.059059 -0.358526 -0.265142 13 8 0 1.784500 -1.427711 -1.167697 14 6 0 0.192275 1.983946 0.592010 15 1 0 0.159158 2.928525 0.062719 16 1 0 0.940496 1.956571 1.376638 17 6 0 0.639320 -0.703164 1.544490 18 1 0 1.224451 0.011720 2.111079 19 1 0 0.832862 -1.725687 1.843238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457488 1.460581 0.000000 4 C 2.849545 2.498079 1.460312 0.000000 5 C 2.429955 2.823585 2.503944 1.459652 0.000000 6 C 1.448633 2.437527 2.861506 2.457268 1.353581 7 H 1.090113 2.136623 3.457645 3.938725 3.392268 8 H 2.134533 1.089602 2.183452 3.472282 3.913085 9 H 3.433311 3.913790 3.476387 2.182392 1.090372 10 H 2.180868 3.397224 3.948293 3.457238 2.138023 11 O 4.867260 4.196176 3.002250 2.656843 3.703184 12 S 4.667552 3.762098 2.810883 3.169321 4.262400 13 O 4.436591 3.663683 3.252435 3.822376 4.589192 14 C 4.214398 3.761318 2.462859 1.368456 2.455799 15 H 4.862348 4.633523 3.452390 2.150926 2.710852 16 H 4.923937 4.218329 2.778796 2.169908 3.457873 17 C 3.696443 2.460986 1.374305 2.474595 3.772759 18 H 4.604374 3.445816 2.162530 2.791078 4.229001 19 H 4.045039 2.698946 2.146848 3.463880 4.642974 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438154 2.491029 0.000000 9 H 2.134669 4.305260 5.003191 0.000000 10 H 1.087817 2.463596 4.306867 2.495506 0.000000 11 O 4.661323 5.870620 4.821668 4.039082 5.574783 12 S 4.886685 5.551062 4.091276 4.880588 5.858750 13 O 4.860849 5.116812 3.823025 5.303637 5.730820 14 C 3.692106 5.303117 4.634334 2.658880 4.590126 15 H 4.053663 5.925119 5.577688 2.462483 4.776244 16 H 4.614340 6.007194 4.921838 3.720774 5.570188 17 C 4.230082 4.593161 2.664179 4.643474 5.315945 18 H 4.932127 5.557801 3.705811 4.934269 6.013947 19 H 4.870254 4.762393 2.443770 5.589015 5.929599 11 12 13 14 15 11 O 0.000000 12 S 1.451837 0.000000 13 O 2.613085 1.425884 0.000000 14 C 2.102519 3.115568 4.155857 0.000000 15 H 2.529100 3.810750 4.809621 1.083271 0.000000 16 H 2.159819 3.050622 4.317331 1.084540 1.811510 17 C 2.870400 2.325769 3.031891 2.885762 3.951628 18 H 2.775654 2.545600 3.624360 2.694927 3.719997 19 H 3.705715 2.796061 3.171771 3.967027 5.028501 16 17 18 19 16 H 0.000000 17 C 2.681990 0.000000 18 H 2.098208 1.083725 0.000000 19 H 3.713264 1.082711 1.801018 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 -2.515531 -1.171207 -0.231402 2 6 0 -1.427645 -1.402202 0.540955 3 6 0 -0.489661 -0.335361 0.880560 4 6 0 -0.762912 0.998426 0.352491 5 6 0 -1.936148 1.173552 -0.498059 6 6 0 -2.778813 0.148894 -0.766709 7 1 0 -3.219429 -1.966548 -0.476975 8 1 0 -1.214434 -2.394210 0.938060 9 1 0 -2.110419 2.171796 -0.900612 10 1 0 -3.661979 0.279089 -1.388331 11 8 0 1.766488 1.132491 -0.449367 12 16 0 2.065617 -0.279144 -0.289251 13 8 0 1.818000 -1.382020 -1.158444 14 6 0 0.129136 2.021784 0.524708 15 1 0 0.057865 2.949420 -0.030169 16 1 0 0.886405 2.041932 1.300830 17 6 0 0.678432 -0.620715 1.546027 18 1 0 1.244885 0.129292 2.085545 19 1 0 0.910171 -1.627262 1.870721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576698 0.8107404 0.6888245 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 341.0639964050 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000059 0.000193 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) = -0.540824375275E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9998 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 -0.000003966 0.000006288 -0.000006675 2 6 0.000006288 0.000002337 0.000005396 3 6 -0.000011190 0.000006682 -0.000009973 4 6 -0.000034638 -0.000029933 -0.000009460 5 6 0.000009029 0.000003579 0.000009168 6 6 -0.000004207 -0.000010935 0.000001170 7 1 -0.000000192 0.000000304 0.000000506 8 1 -0.000001680 0.000000934 0.000002463 9 1 0.000000066 -0.000000247 -0.000000192 10 1 0.000000999 -0.000000348 -0.000001085 11 8 -0.000002563 0.000040532 0.000013265 12 16 -0.000014617 -0.000035776 0.000004257 13 8 -0.000000387 0.000000701 0.000001498 14 6 0.000050270 -0.000002821 -0.000012831 15 1 -0.000010827 0.000007563 0.000002477 16 1 -0.000001879 0.000003473 0.000006432 17 6 0.000024583 0.000006182 -0.000008026 18 1 -0.000004184 -0.000000556 0.000002880 19 1 -0.000000905 0.000002041 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050270 RMS 0.000013229 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 0.000052366 RMS 0.000011885 Search for a saddle point. Step number 6 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08196 0.00133 0.00815 0.00876 0.01108 Eigenvalues --- 0.01664 0.01822 0.02152 0.02280 0.02354 Eigenvalues --- 0.02583 0.02764 0.03033 0.03255 0.04415 Eigenvalues --- 0.05119 0.06539 0.07397 0.07977 0.09200 Eigenvalues --- 0.10220 0.10290 0.10814 0.10944 0.11164 Eigenvalues --- 0.11268 0.14410 0.14857 0.15025 0.16551 Eigenvalues --- 0.20147 0.22974 0.25889 0.26268 0.26333 Eigenvalues --- 0.26793 0.27452 0.27546 0.28000 0.28068 Eigenvalues --- 0.30653 0.40675 0.41741 0.43446 0.46631 Eigenvalues --- 0.50256 0.62592 0.63636 0.66733 0.70499 Eigenvalues --- 0.84696 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 R7 1 -0.70594 0.28137 0.23812 0.21895 0.16730 D27 A20 A19 R6 R9 1 -0.15253 -0.14829 -0.13871 -0.13359 0.13256 RFO step: Lambda0=5.056876557D-08 Lambda=-8.83365780D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110819 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 -0.00002 -0.00002 2.55872 R2 2.73752 0.00000 0.00000 0.00003 0.00003 2.73755 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 -0.00001 0.00000 0.00002 0.00002 2.76012 R5 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R6 2.75959 -0.00002 0.00000 0.00010 0.00010 2.75969 R7 2.59706 0.00001 0.00000 -0.00011 -0.00011 2.59695 R8 2.75834 -0.00001 0.00000 0.00003 0.00003 2.75838 R9 2.58601 0.00003 0.00000 -0.00010 -0.00010 2.58591 R10 2.55790 0.00001 0.00000 -0.00002 -0.00002 2.55788 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74357 0.00003 0.00000 -0.00006 -0.00006 2.74351 R14 3.97319 -0.00002 0.00000 0.00192 0.00192 3.97510 R15 2.69453 0.00000 0.00000 -0.00004 -0.00004 2.69449 R16 2.04709 0.00001 0.00000 0.00001 0.00001 2.04709 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04603 0.00000 0.00000 -0.00003 -0.00003 2.04600 A1 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A2 2.12096 0.00000 0.00000 0.00001 0.00001 2.12097 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05358 A4 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12232 A5 2.11814 0.00000 0.00000 0.00002 0.00002 2.11816 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00001 0.00001 2.05206 A8 2.10222 0.00002 0.00000 0.00007 0.00007 2.10230 A9 2.12209 -0.00002 0.00000 -0.00006 -0.00006 2.12203 A10 2.06088 0.00001 0.00000 -0.00004 -0.00004 2.06084 A11 2.11244 -0.00004 0.00000 0.00003 0.00003 2.11247 A12 2.10315 0.00003 0.00000 0.00002 0.00002 2.10318 A13 2.12377 -0.00001 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04140 A15 2.11796 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A17 2.05757 0.00000 0.00000 -0.00002 -0.00002 2.05756 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11836 -0.00005 0.00000 -0.00040 -0.00040 2.11797 A20 2.27712 0.00000 0.00000 0.00002 0.00002 2.27714 A21 1.70423 -0.00003 0.00000 -0.00006 -0.00006 1.70417 A22 2.13297 0.00000 0.00000 -0.00002 -0.00002 2.13296 A23 2.16411 -0.00001 0.00000 0.00008 0.00008 2.16419 A24 1.74785 0.00003 0.00000 0.00059 0.00059 1.74844 A25 1.36498 0.00001 0.00000 -0.00069 -0.00069 1.36430 A26 1.97859 0.00000 0.00000 -0.00004 -0.00004 1.97855 A27 2.14317 0.00000 0.00000 0.00007 0.00007 2.14323 A28 2.11784 0.00000 0.00000 0.00005 0.00005 2.11788 A29 1.96298 0.00000 0.00000 0.00001 0.00001 1.96299 D1 0.01480 0.00000 0.00000 -0.00028 -0.00028 0.01452 D2 -3.12828 0.00000 0.00000 -0.00044 -0.00044 -3.12872 D3 -3.13224 0.00000 0.00000 -0.00009 -0.00009 -3.13233 D4 0.00786 0.00000 0.00000 -0.00025 -0.00025 0.00761 D5 -0.00145 0.00000 0.00000 -0.00049 -0.00049 -0.00194 D6 3.13275 0.00000 0.00000 -0.00049 -0.00049 3.13227 D7 -3.13780 0.00000 0.00000 -0.00067 -0.00067 -3.13847 D8 -0.00360 0.00000 0.00000 -0.00066 -0.00066 -0.00426 D9 -0.00330 0.00000 0.00000 0.00108 0.00108 -0.00222 D10 -3.02160 0.00001 0.00000 0.00090 0.00090 -3.02069 D11 3.13972 0.00000 0.00000 0.00123 0.00123 3.14096 D12 0.12143 0.00001 0.00000 0.00105 0.00105 0.12248 D13 -0.02019 0.00000 0.00000 -0.00112 -0.00112 -0.02132 D14 -3.03810 0.00000 0.00000 -0.00124 -0.00124 -3.03934 D15 2.99661 -0.00001 0.00000 -0.00093 -0.00093 2.99568 D16 -0.02129 0.00000 0.00000 -0.00105 -0.00105 -0.02234 D17 -2.79849 0.00000 0.00000 -0.00015 -0.00015 -2.79865 D18 -0.04723 0.00000 0.00000 0.00024 0.00024 -0.04699 D19 0.47143 0.00001 0.00000 -0.00034 -0.00034 0.47108 D20 -3.06050 0.00000 0.00000 0.00005 0.00005 -3.06045 D21 0.03408 0.00000 0.00000 0.00041 0.00041 0.03449 D22 -3.11827 0.00000 0.00000 0.00057 0.00057 -3.11770 D23 3.05267 0.00000 0.00000 0.00053 0.00053 3.05320 D24 -0.09967 0.00000 0.00000 0.00068 0.00068 -0.09899 D25 1.03564 -0.00002 0.00000 0.00026 0.00026 1.03590 D26 2.90547 0.00000 0.00000 0.00094 0.00094 2.90641 D27 -0.37631 0.00000 0.00000 0.00113 0.00113 -0.37518 D28 -1.97928 -0.00002 0.00000 0.00015 0.00015 -1.97913 D29 -0.10945 0.00000 0.00000 0.00083 0.00083 -0.10862 D30 2.89195 0.00000 0.00000 0.00102 0.00102 2.89297 D31 -0.02347 0.00000 0.00000 0.00041 0.00041 -0.02306 D32 3.12582 0.00000 0.00000 0.00040 0.00040 3.12622 D33 3.12935 0.00000 0.00000 0.00025 0.00025 3.12959 D34 -0.00455 0.00000 0.00000 0.00024 0.00024 -0.00431 D35 1.78241 0.00000 0.00000 -0.00195 -0.00195 1.78046 D36 -0.69821 0.00001 0.00000 0.00185 0.00185 -0.69636 D37 -2.87596 0.00001 0.00000 0.00172 0.00172 -2.87424 D38 1.45287 0.00001 0.00000 0.00193 0.00193 1.45480 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004011 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-1.888432D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550078 -1.094412 -0.282347 2 6 0 -1.480296 -1.383762 0.495604 3 6 0 -0.510349 -0.359663 0.874755 4 6 0 -0.731823 0.996881 0.381395 5 6 0 -1.887816 1.235434 -0.477331 6 6 0 -2.761408 0.248054 -0.784052 7 1 0 -3.277851 -1.857932 -0.557536 8 1 0 -1.306285 -2.392865 0.867968 9 1 0 -2.022982 2.249712 -0.854003 10 1 0 -3.631667 0.425406 -1.412180 11 8 0 1.811058 1.066700 -0.387912 12 16 0 2.058640 -0.358633 -0.266003 13 8 0 1.782377 -1.426551 -1.169505 14 6 0 0.191931 1.984068 0.592757 15 1 0 0.158416 2.928992 0.064098 16 1 0 0.940316 1.956455 1.377221 17 6 0 0.639512 -0.703246 1.544324 18 1 0 1.225096 0.011674 2.110398 19 1 0 0.833133 -1.725727 1.843114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354018 0.000000 3 C 2.457485 1.460593 0.000000 4 C 2.849581 2.498143 1.460366 0.000000 5 C 2.429977 2.823625 2.503974 1.459670 0.000000 6 C 1.448648 2.437538 2.861508 2.457280 1.353573 7 H 1.090113 2.136619 3.457648 3.938758 3.392277 8 H 2.134532 1.089597 2.183453 3.472339 3.913126 9 H 3.433334 3.913832 3.476421 2.182403 1.090372 10 H 2.180872 3.397223 3.948295 3.457252 2.138014 11 O 4.868373 4.197426 3.002961 2.657622 3.703800 12 S 4.667110 3.762314 2.810878 3.169105 4.261481 13 O 4.434809 3.663257 3.251744 3.820931 4.586457 14 C 4.214434 3.761390 2.462883 1.368404 2.455786 15 H 4.862482 4.633726 3.452486 2.150872 2.710784 16 H 4.923901 4.218254 2.778724 2.169907 3.457971 17 C 3.696380 2.460997 1.374247 2.474550 3.772659 18 H 4.604410 3.445860 2.162516 2.790988 4.228965 19 H 4.045029 2.699014 2.146810 3.463857 4.642898 6 7 8 9 10 6 C 0.000000 7 H 2.180184 0.000000 8 H 3.438169 2.491041 0.000000 9 H 2.134666 4.305268 5.003234 0.000000 10 H 1.087819 2.463582 4.306869 2.495501 0.000000 11 O 4.662033 5.871903 4.823241 4.039384 5.575271 12 S 4.885622 5.550768 4.092275 4.879431 5.857306 13 O 4.857865 5.115320 3.824251 5.300492 5.727173 14 C 3.692093 5.303161 4.634428 2.658857 4.590109 15 H 4.053659 5.925285 5.577966 2.462281 4.776198 16 H 4.614379 6.007143 4.921701 3.720953 5.570269 17 C 4.229960 4.593130 2.664281 4.643362 5.315802 18 H 4.932132 5.557861 3.705850 4.934217 6.013973 19 H 4.870168 4.762434 2.443991 5.588913 5.929481 11 12 13 14 15 11 O 0.000000 12 S 1.451803 0.000000 13 O 2.613047 1.425864 0.000000 14 C 2.103533 3.116138 4.155407 0.000000 15 H 2.530547 3.811600 4.809343 1.083275 0.000000 16 H 2.159988 3.051306 4.317362 1.084540 1.811487 17 C 2.870326 2.325934 3.032191 2.885735 3.951668 18 H 2.774524 2.545428 3.624475 2.694624 3.719663 19 H 3.705600 2.796282 3.172767 3.967003 5.028573 16 17 18 19 16 H 0.000000 17 C 2.681869 0.000000 18 H 2.097814 1.083724 0.000000 19 H 3.713087 1.082696 1.801011 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 -2.515855 -1.170358 -0.230871 2 6 0 -1.428503 -1.401436 0.542195 3 6 0 -0.489719 -0.335022 0.880983 4 6 0 -0.762335 0.998757 0.352415 5 6 0 -1.935002 1.173898 -0.498946 6 6 0 -2.777948 0.149458 -0.767506 7 1 0 -3.220310 -1.965369 -0.475916 8 1 0 -1.216396 -2.393140 0.940639 9 1 0 -2.108511 2.171953 -0.902298 10 1 0 -3.660485 0.279596 -1.390035 11 8 0 1.768217 1.131902 -0.448540 12 16 0 2.065218 -0.280284 -0.289630 13 8 0 1.815467 -1.382124 -1.159492 14 6 0 0.129711 2.021974 0.525072 15 1 0 0.058486 2.949828 -0.029452 16 1 0 0.887080 2.041789 1.301104 17 6 0 0.678320 -0.620677 1.546294 18 1 0 1.245481 0.129284 2.085131 19 1 0 0.909678 -1.627181 1.871340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572354 0.8108355 0.6890192 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 341.0645558111 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000021 0.000226 Ang= 0.03 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) = -0.540821567881E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9998 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 -0.000001227 -0.000002347 0.000007386 2 6 -0.000003328 -0.000000076 -0.000000612 3 6 -0.000001402 0.000001687 0.000003654 4 6 0.000014139 0.000015957 0.000000128 5 6 -0.000006985 -0.000002787 -0.000002412 6 6 0.000004472 0.000004693 -0.000004112 7 1 0.000001222 -0.000000584 -0.000002039 8 1 0.000005562 -0.000002396 -0.000008311 9 1 -0.000000665 0.000000467 0.000001335 10 1 -0.000002998 0.000001089 0.000004158 11 8 0.000004718 -0.000025448 -0.000013281 12 16 0.000017498 0.000020651 -0.000011128 13 8 0.000003913 -0.000002777 -0.000006252 14 6 -0.000021671 0.000006916 0.000011250 15 1 0.000006087 -0.000003747 -0.000006727 16 1 -0.000002228 -0.000001289 -0.000000930 17 6 -0.000016572 -0.000008107 0.000021525 18 1 0.000000246 0.000002819 0.000004101 19 1 -0.000000779 -0.000004722 0.000002268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025448 RMS 0.000008561 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 0.000089938 RMS 0.000016683 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08788 0.00536 0.00768 0.00882 0.01102 Eigenvalues --- 0.01639 0.01703 0.02119 0.02281 0.02339 Eigenvalues --- 0.02612 0.02774 0.03032 0.03251 0.04411 Eigenvalues --- 0.05121 0.06529 0.07377 0.08001 0.09200 Eigenvalues --- 0.10133 0.10290 0.10814 0.10944 0.11163 Eigenvalues --- 0.11268 0.14410 0.14858 0.15031 0.16551 Eigenvalues --- 0.20148 0.23398 0.25896 0.26268 0.26334 Eigenvalues --- 0.26795 0.27453 0.27546 0.28020 0.28068 Eigenvalues --- 0.30648 0.40681 0.41765 0.43474 0.46663 Eigenvalues --- 0.50252 0.62727 0.63636 0.66754 0.70516 Eigenvalues --- 0.85213 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 R7 1 -0.72760 0.27685 0.23422 0.22023 0.16702 D27 A19 A20 D18 D30 1 -0.15240 -0.14676 -0.14571 -0.13635 -0.13477 RFO step: Lambda0=6.303678678D-08 Lambda=-1.35624025D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079943 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00000 0.00000 0.00001 0.00001 2.55874 R2 2.73755 0.00000 0.00000 -0.00002 -0.00002 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00002 -0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75969 0.00002 0.00000 -0.00007 -0.00007 2.75962 R7 2.59695 0.00000 0.00000 0.00007 0.00007 2.59702 R8 2.75838 0.00001 0.00000 -0.00003 -0.00003 2.75835 R9 2.58591 0.00000 0.00000 0.00009 0.00009 2.58600 R10 2.55788 -0.00001 0.00000 0.00002 0.00002 2.55790 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74351 -0.00002 0.00000 0.00005 0.00005 2.74356 R14 3.97510 0.00004 0.00000 -0.00108 -0.00108 3.97402 R15 2.69449 0.00001 0.00000 0.00002 0.00002 2.69451 R16 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04600 0.00000 0.00000 0.00002 0.00002 2.04602 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A3 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A4 2.12232 0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10230 -0.00002 0.00000 -0.00005 -0.00005 2.10224 A9 2.12203 0.00002 0.00000 0.00005 0.00005 2.12208 A10 2.06084 -0.00001 0.00000 0.00003 0.00003 2.06087 A11 2.11247 0.00004 0.00000 -0.00003 -0.00003 2.11244 A12 2.10318 -0.00003 0.00000 0.00000 0.00000 2.10317 A13 2.12377 0.00001 0.00000 0.00000 0.00000 2.12377 A14 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A17 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11797 0.00009 0.00000 0.00023 0.00023 2.11820 A20 2.27714 0.00000 0.00000 0.00000 0.00000 2.27714 A21 1.70417 0.00006 0.00000 0.00011 0.00011 1.70428 A22 2.13296 -0.00001 0.00000 -0.00004 -0.00004 2.13291 A23 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A24 1.74844 -0.00005 0.00000 -0.00028 -0.00028 1.74815 A25 1.36430 0.00000 0.00000 0.00035 0.00035 1.36464 A26 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A27 2.14323 0.00000 0.00000 -0.00005 -0.00005 2.14318 A28 2.11788 0.00000 0.00000 -0.00003 -0.00003 2.11786 A29 1.96299 0.00000 0.00000 0.00002 0.00002 1.96301 D1 0.01452 0.00000 0.00000 0.00019 0.00019 0.01472 D2 -3.12872 0.00000 0.00000 0.00032 0.00032 -3.12841 D3 -3.13233 0.00000 0.00000 0.00006 0.00006 -3.13227 D4 0.00761 0.00000 0.00000 0.00019 0.00019 0.00779 D5 -0.00194 0.00000 0.00000 0.00040 0.00040 -0.00154 D6 3.13227 0.00000 0.00000 0.00041 0.00041 3.13267 D7 -3.13847 0.00000 0.00000 0.00052 0.00052 -3.13794 D8 -0.00426 0.00000 0.00000 0.00053 0.00053 -0.00373 D9 -0.00222 -0.00001 0.00000 -0.00085 -0.00085 -0.00307 D10 -3.02069 -0.00002 0.00000 -0.00077 -0.00077 -3.02147 D11 3.14096 -0.00001 0.00000 -0.00097 -0.00097 3.13999 D12 0.12248 -0.00002 0.00000 -0.00089 -0.00089 0.12159 D13 -0.02132 0.00001 0.00000 0.00092 0.00092 -0.02039 D14 -3.03934 0.00001 0.00000 0.00093 0.00093 -3.03841 D15 2.99568 0.00002 0.00000 0.00084 0.00084 2.99652 D16 -0.02234 0.00001 0.00000 0.00085 0.00085 -0.02149 D17 -2.79865 0.00001 0.00000 0.00004 0.00004 -2.79860 D18 -0.04699 0.00000 0.00000 -0.00016 -0.00016 -0.04715 D19 0.47108 0.00000 0.00000 0.00012 0.00012 0.47121 D20 -3.06045 -0.00001 0.00000 -0.00008 -0.00008 -3.06052 D21 0.03449 -0.00001 0.00000 -0.00038 -0.00038 0.03411 D22 -3.11770 -0.00001 0.00000 -0.00050 -0.00050 -3.11820 D23 3.05320 0.00000 0.00000 -0.00039 -0.00039 3.05281 D24 -0.09899 0.00000 0.00000 -0.00051 -0.00051 -0.09950 D25 1.03590 0.00004 0.00000 -0.00031 -0.00031 1.03560 D26 2.90641 0.00002 0.00000 -0.00059 -0.00059 2.90582 D27 -0.37518 0.00000 0.00000 -0.00079 -0.00079 -0.37598 D28 -1.97913 0.00003 0.00000 -0.00030 -0.00030 -1.97943 D29 -0.10862 0.00001 0.00000 -0.00059 -0.00059 -0.10921 D30 2.89297 0.00000 0.00000 -0.00079 -0.00079 2.89218 D31 -0.02306 0.00000 0.00000 -0.00029 -0.00029 -0.02335 D32 3.12622 0.00000 0.00000 -0.00030 -0.00030 3.12592 D33 3.12959 0.00000 0.00000 -0.00017 -0.00017 3.12943 D34 -0.00431 0.00000 0.00000 -0.00018 -0.00018 -0.00449 D35 1.78046 0.00001 0.00000 0.00111 0.00111 1.78158 D36 -0.69636 0.00000 0.00000 -0.00096 -0.00096 -0.69732 D37 -2.87424 0.00000 0.00000 -0.00087 -0.00087 -2.87511 D38 1.45480 0.00000 0.00000 -0.00101 -0.00101 1.45380 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-3.629344D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550064 -1.094345 -0.282570 2 6 0 -1.480009 -1.383796 0.494981 3 6 0 -0.510373 -0.359588 0.874601 4 6 0 -0.731862 0.996928 0.381279 5 6 0 -1.888193 1.235649 -0.476917 6 6 0 -2.761865 0.248303 -0.783552 7 1 0 -3.277631 -1.857954 -0.558056 8 1 0 -1.305492 -2.393105 0.866557 9 1 0 -2.023624 2.250043 -0.853182 10 1 0 -3.632530 0.425838 -1.411063 11 8 0 1.810570 1.066433 -0.388345 12 16 0 2.058949 -0.358702 -0.265415 13 8 0 1.783713 -1.427368 -1.168364 14 6 0 0.192199 1.983990 0.592174 15 1 0 0.158883 2.928678 0.063070 16 1 0 0.940478 1.956576 1.376743 17 6 0 0.639329 -0.703145 1.544535 18 1 0 1.224567 0.011791 2.110944 19 1 0 0.832879 -1.725642 1.843347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457489 1.460585 0.000000 4 C 2.849557 2.498100 1.460329 0.000000 5 C 2.429963 2.823596 2.503951 1.459654 0.000000 6 C 1.448636 2.437529 2.861506 2.457271 1.353581 7 H 1.090113 2.136623 3.457647 3.938736 3.392271 8 H 2.134532 1.089600 2.183453 3.472301 3.913096 9 H 3.433317 3.913802 3.476397 2.182393 1.090372 10 H 2.180868 3.397223 3.948293 3.457240 2.138021 11 O 4.867780 4.196642 3.002557 2.657276 3.703691 12 S 4.667384 3.762081 2.810882 3.169318 4.262232 13 O 4.435895 3.663400 3.252183 3.821875 4.588317 14 C 4.214419 3.761344 2.462870 1.368450 2.455809 15 H 4.862363 4.633568 3.452417 2.150893 2.710803 16 H 4.923953 4.218335 2.778800 2.169929 3.457914 17 C 3.696427 2.460984 1.374284 2.474586 3.772739 18 H 4.604376 3.445828 2.162518 2.791030 4.228963 19 H 4.045042 2.698964 2.146835 3.463878 4.642963 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438156 2.491032 0.000000 9 H 2.134669 4.305261 5.003203 0.000000 10 H 1.087818 2.463591 4.306866 2.495502 0.000000 11 O 4.661833 5.871170 4.822139 4.039560 5.575271 12 S 4.886427 5.550900 4.091409 4.880412 5.858408 13 O 4.859859 5.116160 3.823185 5.302688 5.729657 14 C 3.692116 5.303139 4.634363 2.658892 4.590135 15 H 4.053634 5.925139 5.577756 2.462397 4.776200 16 H 4.614370 6.007206 4.921828 3.720832 5.570226 17 C 4.230054 4.593152 2.664197 4.643456 5.315914 18 H 4.932107 5.557814 3.705836 4.934223 6.013930 19 H 4.870240 4.762409 2.443820 5.589002 5.929581 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613081 1.425874 0.000000 14 C 2.102963 3.115834 4.155691 0.000000 15 H 2.529782 3.811170 4.809535 1.083280 0.000000 16 H 2.159849 3.050930 4.317370 1.084538 1.811521 17 C 2.870407 2.325916 3.032150 2.885760 3.951671 18 H 2.775268 2.545691 3.624594 2.694812 3.719905 19 H 3.705673 2.796185 3.172295 3.967023 5.028553 16 17 18 19 16 H 0.000000 17 C 2.681969 0.000000 18 H 2.098081 1.083724 0.000000 19 H 3.713223 1.082705 1.801028 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 -2.515595 -1.170992 -0.231188 2 6 0 -1.427842 -1.401938 0.541367 3 6 0 -0.489672 -0.335166 0.880695 4 6 0 -0.762756 0.998570 0.352363 5 6 0 -1.935877 1.173633 -0.498358 6 6 0 -2.778606 0.149000 -0.766905 7 1 0 -3.219616 -1.966279 -0.476582 8 1 0 -1.214893 -2.393840 0.938875 9 1 0 -2.109990 2.171805 -0.901159 10 1 0 -3.661635 0.279134 -1.388734 11 8 0 1.767254 1.132269 -0.449066 12 16 0 2.065507 -0.279592 -0.289360 13 8 0 1.817090 -1.382090 -1.158787 14 6 0 0.129293 2.021914 0.524622 15 1 0 0.057941 2.949578 -0.030215 16 1 0 0.886602 2.042058 1.300701 17 6 0 0.678349 -0.620515 1.546246 18 1 0 1.244975 0.129564 2.085480 19 1 0 0.909975 -1.627008 1.871165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575140 0.8107543 0.6888726 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 341.0623714222 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000013 -0.000155 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) = -0.540825146385E-02 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9998 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 0.000000195 -0.000000073 0.000000091 2 6 -0.000000254 -0.000000200 -0.000000128 3 6 -0.000000400 0.000000154 0.000002345 4 6 0.000001500 0.000000715 0.000000024 5 6 0.000000015 -0.000000184 -0.000000242 6 6 0.000000051 0.000000265 0.000000212 7 1 0.000000040 -0.000000035 0.000000007 8 1 0.000000000 0.000000001 -0.000000067 9 1 0.000000092 -0.000000084 -0.000000216 10 1 0.000000003 0.000000041 0.000000012 11 8 -0.000000674 0.000001225 0.000001208 12 16 -0.000002952 0.000000186 0.000002231 13 8 0.000000033 0.000000399 0.000000493 14 6 0.000001395 -0.000003132 -0.000003434 15 1 -0.000000382 0.000000378 0.000001233 16 1 -0.000000243 -0.000000408 0.000000104 17 6 0.000001508 0.000000780 -0.000003904 18 1 0.000000007 -0.000000689 -0.000000190 19 1 0.000000065 0.000000661 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003904 RMS 0.000001117 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 0.000010967 RMS 0.000001879 Search for a saddle point. Step number 8 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08532 0.00554 0.00741 0.00871 0.01100 Eigenvalues --- 0.01673 0.01876 0.02169 0.02282 0.02338 Eigenvalues --- 0.02663 0.02780 0.03033 0.03242 0.04407 Eigenvalues --- 0.05120 0.06520 0.07387 0.08008 0.09207 Eigenvalues --- 0.10132 0.10290 0.10814 0.10944 0.11163 Eigenvalues --- 0.11268 0.14412 0.14858 0.15033 0.16551 Eigenvalues --- 0.20145 0.23564 0.25900 0.26268 0.26335 Eigenvalues --- 0.26798 0.27454 0.27546 0.28031 0.28069 Eigenvalues --- 0.30665 0.40688 0.41775 0.43488 0.46680 Eigenvalues --- 0.50265 0.62790 0.63637 0.66765 0.70522 Eigenvalues --- 0.85428 Eigenvectors required to have negative eigenvalues: R14 D19 D17 R13 D27 1 -0.72968 0.27461 0.23434 0.21620 -0.17750 R7 D30 A20 A19 D18 1 0.16443 -0.14732 -0.14334 -0.14064 -0.13275 RFO step: Lambda0=7.072097838D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002619 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 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00001 -0.00001 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R14 3.97402 -0.00001 0.00000 0.00009 0.00009 3.97411 R15 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11820 -0.00001 0.00000 -0.00002 -0.00002 2.11818 A20 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A21 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 1.74815 0.00001 0.00000 0.00003 0.00003 1.74818 A25 1.36464 0.00000 0.00000 -0.00004 -0.00004 1.36460 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A28 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A29 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02147 0.00000 0.00000 0.00002 0.00002 -3.02145 D11 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D12 0.12159 0.00000 0.00000 0.00001 0.00001 0.12161 D13 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 -3.03841 0.00000 0.00000 -0.00003 -0.00003 -3.03844 D15 2.99652 0.00000 0.00000 -0.00003 -0.00003 2.99649 D16 -0.02149 0.00000 0.00000 -0.00005 -0.00005 -0.02154 D17 -2.79860 0.00000 0.00000 -0.00001 -0.00001 -2.79862 D18 -0.04715 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D19 0.47121 0.00000 0.00000 0.00000 0.00000 0.47121 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03411 0.00000 0.00000 0.00002 0.00002 0.03413 D22 -3.11820 0.00000 0.00000 0.00002 0.00002 -3.11818 D23 3.05281 0.00000 0.00000 0.00003 0.00003 3.05284 D24 -0.09950 0.00000 0.00000 0.00004 0.00004 -0.09946 D25 1.03560 0.00000 0.00000 0.00002 0.00002 1.03562 D26 2.90582 0.00000 0.00000 0.00006 0.00006 2.90588 D27 -0.37598 0.00000 0.00000 0.00007 0.00007 -0.37591 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10921 0.00000 0.00000 0.00004 0.00004 -0.10917 D30 2.89218 0.00000 0.00000 0.00005 0.00005 2.89223 D31 -0.02335 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D34 -0.00449 0.00000 0.00000 -0.00001 -0.00001 -0.00450 D35 1.78158 0.00000 0.00000 -0.00002 -0.00002 1.78156 D36 -0.69732 0.00000 0.00000 0.00003 0.00003 -0.69729 D37 -2.87511 0.00000 0.00000 0.00001 0.00001 -2.87510 D38 1.45380 0.00000 0.00000 0.00002 0.00002 1.45382 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-4.383702D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.103 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0338 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3639 -DE/DX = 0.0 ! ! A20 A(11,12,13) 130.4705 -DE/DX = 0.0 ! ! A21 A(4,14,11) 97.6481 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.2069 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.9972 -DE/DX = 0.0 ! ! A24 A(11,14,15) 100.1619 -DE/DX = 0.0 ! ! A25 A(11,14,16) 78.1882 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3656 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7952 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3442 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.489 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7909 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1759 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1174 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9082 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9666 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1685 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0878 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6878 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2315 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3482 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.7016 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.9983 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3552 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9545 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6595 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.913 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.701 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 59.3352 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.491 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5419 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -113.4131 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2573 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7098 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.338 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.102 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3029 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2572 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.0768 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -39.9534 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) -164.7317 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 83.2966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550064 -1.094345 -0.282570 2 6 0 -1.480009 -1.383796 0.494981 3 6 0 -0.510373 -0.359588 0.874601 4 6 0 -0.731862 0.996928 0.381279 5 6 0 -1.888193 1.235649 -0.476917 6 6 0 -2.761865 0.248303 -0.783552 7 1 0 -3.277631 -1.857954 -0.558056 8 1 0 -1.305492 -2.393105 0.866557 9 1 0 -2.023624 2.250043 -0.853182 10 1 0 -3.632530 0.425838 -1.411063 11 8 0 1.810570 1.066433 -0.388345 12 16 0 2.058949 -0.358702 -0.265415 13 8 0 1.783713 -1.427368 -1.168364 14 6 0 0.192199 1.983990 0.592174 15 1 0 0.158883 2.928678 0.063070 16 1 0 0.940478 1.956576 1.376743 17 6 0 0.639329 -0.703145 1.544535 18 1 0 1.224567 0.011791 2.110944 19 1 0 0.832879 -1.725642 1.843347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457489 1.460585 0.000000 4 C 2.849557 2.498100 1.460329 0.000000 5 C 2.429963 2.823596 2.503951 1.459654 0.000000 6 C 1.448636 2.437529 2.861506 2.457271 1.353581 7 H 1.090113 2.136623 3.457647 3.938736 3.392271 8 H 2.134532 1.089600 2.183453 3.472301 3.913096 9 H 3.433317 3.913802 3.476397 2.182393 1.090372 10 H 2.180868 3.397223 3.948293 3.457240 2.138021 11 O 4.867780 4.196642 3.002557 2.657276 3.703691 12 S 4.667384 3.762081 2.810882 3.169318 4.262232 13 O 4.435895 3.663400 3.252183 3.821875 4.588317 14 C 4.214419 3.761344 2.462870 1.368450 2.455809 15 H 4.862363 4.633568 3.452417 2.150893 2.710803 16 H 4.923953 4.218335 2.778800 2.169929 3.457914 17 C 3.696427 2.460984 1.374284 2.474586 3.772739 18 H 4.604376 3.445828 2.162518 2.791030 4.228963 19 H 4.045042 2.698964 2.146835 3.463878 4.642963 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438156 2.491032 0.000000 9 H 2.134669 4.305261 5.003203 0.000000 10 H 1.087818 2.463591 4.306866 2.495502 0.000000 11 O 4.661833 5.871170 4.822139 4.039560 5.575271 12 S 4.886427 5.550900 4.091409 4.880412 5.858408 13 O 4.859859 5.116160 3.823185 5.302688 5.729657 14 C 3.692116 5.303139 4.634363 2.658892 4.590135 15 H 4.053634 5.925139 5.577756 2.462397 4.776200 16 H 4.614370 6.007206 4.921828 3.720832 5.570226 17 C 4.230054 4.593152 2.664197 4.643456 5.315914 18 H 4.932107 5.557814 3.705836 4.934223 6.013930 19 H 4.870240 4.762409 2.443820 5.589002 5.929581 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613081 1.425874 0.000000 14 C 2.102963 3.115834 4.155691 0.000000 15 H 2.529782 3.811170 4.809535 1.083280 0.000000 16 H 2.159849 3.050930 4.317370 1.084538 1.811521 17 C 2.870407 2.325916 3.032150 2.885760 3.951671 18 H 2.775268 2.545691 3.624594 2.694812 3.719905 19 H 3.705673 2.796185 3.172295 3.967023 5.028553 16 17 18 19 16 H 0.000000 17 C 2.681969 0.000000 18 H 2.098081 1.083724 0.000000 19 H 3.713223 1.082705 1.801028 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 -2.515595 -1.170992 -0.231188 2 6 0 -1.427842 -1.401938 0.541367 3 6 0 -0.489672 -0.335166 0.880695 4 6 0 -0.762756 0.998570 0.352363 5 6 0 -1.935877 1.173633 -0.498358 6 6 0 -2.778606 0.149000 -0.766905 7 1 0 -3.219616 -1.966279 -0.476582 8 1 0 -1.214893 -2.393840 0.938875 9 1 0 -2.109990 2.171805 -0.901159 10 1 0 -3.661635 0.279134 -1.388734 11 8 0 1.767254 1.132269 -0.449066 12 16 0 2.065507 -0.279592 -0.289360 13 8 0 1.817090 -1.382090 -1.158787 14 6 0 0.129293 2.021914 0.524622 15 1 0 0.057941 2.949578 -0.030215 16 1 0 0.886602 2.042058 1.300701 17 6 0 0.678349 -0.620515 1.546246 18 1 0 1.244975 0.129564 2.085480 19 1 0 0.909975 -1.627008 1.871165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575140 0.8107543 0.6888726 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01744 0.28019 -0.16934 0.37492 -0.15798 2 1PX 0.00948 0.07614 -0.03872 0.01535 -0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06649 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30299 -0.16230 0.15000 -0.36708 6 1PX 0.01453 -0.00725 0.01904 -0.15422 -0.04002 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 9 3 C 1S 0.09724 0.38047 -0.12676 -0.27199 -0.30996 10 1PX 0.03425 -0.03686 0.04714 -0.15042 -0.04023 11 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06817 0.38382 -0.10968 -0.27890 0.29208 14 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02354 0.30725 -0.15145 0.14488 0.38240 18 1PX 0.01036 0.03228 0.00479 -0.13181 0.03105 19 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27694 -0.16401 0.36625 0.17674 22 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 26 8 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 27 9 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 28 10 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 29 11 O 1S 0.39510 0.16917 0.59368 0.15448 0.03066 30 1PX 0.02486 -0.01491 0.04289 0.05875 -0.02198 31 1PY -0.23576 -0.03171 -0.17858 -0.06510 0.01467 32 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 33 12 S 1S 0.62511 -0.05900 0.05843 0.03922 -0.00586 34 1PX -0.12197 -0.02339 -0.01400 0.03445 0.01738 35 1PY 0.01077 0.16723 0.42121 0.08142 -0.00054 36 1PZ -0.18347 0.09978 0.09833 -0.05423 -0.04740 37 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 38 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 39 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 40 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 41 1D-2 -0.00389 -0.01390 -0.03385 -0.00481 -0.00161 42 13 O 1S 0.47509 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1PX 1.06236 23 1PY 0.98569 24 1PZ 1.05509 25 7 H 1S 0.85745 26 8 H 1S 0.83822 27 9 H 1S 0.85648 28 10 H 1S 0.84640 29 11 O 1S 1.88458 30 1PX 1.62491 31 1PY 1.42175 32 1PZ 1.71420 33 12 S 1S 1.87478 34 1PX 0.83042 35 1PY 0.77143 36 1PZ 0.85479 37 1D 0 0.07087 38 1D+1 0.01594 39 1D-1 0.12719 40 1D+2 0.18491 41 1D-2 0.07814 42 13 O 1S 1.87481 43 1PX 1.64451 44 1PY 1.47312 45 1PZ 1.62946 46 14 C 1S 1.13724 47 1PX 0.94307 48 1PY 1.02693 49 1PZ 0.99425 50 15 H 1S 0.85258 51 16 H 1S 0.84886 52 17 C 1S 1.12810 53 1PX 1.09155 54 1PY 1.17043 55 1PZ 1.13954 56 18 H 1S 0.82667 57 19 H 1S 0.82641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209053 7 H 0.000000 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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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621895 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101494 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848863 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529622 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058298 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529622 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4956 Tot= 2.8931 N-N= 3.410623714222D+02 E-N=-6.107049560171D+02 KE=-3.438850830538D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910243 2 O -1.097431 -1.073346 3 O -1.081538 -0.901459 4 O -1.015896 -1.014808 5 O -0.989764 -1.004419 6 O -0.902933 -0.910538 7 O -0.846321 -0.860951 8 O -0.773032 -0.778208 9 O -0.746393 -0.663240 10 O -0.713355 -0.678525 11 O -0.633002 -0.623532 12 O -0.610604 -0.581179 13 O -0.591270 -0.608799 14 O -0.564092 -0.457031 15 O -0.542228 -0.411860 16 O -0.534580 -0.438539 17 O -0.527144 -0.524046 18 O -0.517156 -0.439420 19 O -0.510290 -0.510888 20 O -0.496221 -0.483939 21 O -0.478661 -0.444148 22 O -0.454123 -0.442670 23 O -0.439602 -0.332750 24 O -0.433487 -0.429642 25 O -0.424429 -0.287685 26 O -0.399857 -0.381534 27 O -0.378276 -0.372101 28 O -0.341875 -0.293110 29 O -0.310618 -0.335643 30 V -0.035468 -0.293178 31 V -0.008136 -0.172467 32 V 0.022673 -0.138759 33 V 0.031839 -0.272284 34 V 0.045121 -0.197326 35 V 0.093211 -0.224263 36 V 0.104191 -0.046683 37 V 0.140925 -0.216700 38 V 0.143112 -0.210922 39 V 0.158659 -0.229719 40 V 0.169284 -0.198195 41 V 0.181688 -0.213875 42 V 0.187313 -0.207648 43 V 0.193704 -0.211951 44 V 0.206814 -0.223421 45 V 0.208169 -0.236794 46 V 0.212829 -0.253336 47 V 0.214350 -0.248323 48 V 0.214706 -0.242263 49 V 0.223194 -0.221078 50 V 0.224977 -0.220832 51 V 0.226759 -0.233532 52 V 0.233130 -0.242233 53 V 0.284568 -0.064573 54 V 0.294006 -0.120917 55 V 0.300047 -0.096022 56 V 0.305197 -0.103163 57 V 0.335975 -0.038827 Total kinetic energy from orbitals=-3.438850830538D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|LLT15|19-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.5500640047, -1.0943450004,-0.2825699023|C,-1.4800094837,-1.3837962098,0.4949808292 |C,-0.510373327,-0.3595882317,0.8746011299|C,-0.731862382,0.9969283822 ,0.3812792884|C,-1.8881929935,1.2356494846,-0.4769170145|C,-2.76186452 93,0.2483028368,-0.7835521665|H,-3.2776313925,-1.8579540833,-0.5580561 245|H,-1.3054923022,-2.3931049238,0.8665570424|H,-2.0236236449,2.25004 26493,-0.8531824445|H,-3.6325299992,0.4258382096,-1.4110630491|O,1.810 5699118,1.0664332331,-0.3883449977|S,2.0589493171,-0.3587017926,-0.265 415407|O,1.7837134396,-1.427367515,-1.1683638742|C,0.1921985271,1.9839 895711,0.5921737224|H,0.1588834907,2.9286776916,0.0630698805|H,0.94047 78795,1.9565755344,1.3767428328|C,0.6393286227,-0.7031451942,1.5445346 048|H,1.224566576,0.0117913485,2.1109437649|H,0.8328792945,-1.72564199 05,1.8433468851||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD =9.664e-009|RMSF=1.117e-006|Dipole=-0.1635406,0.5278272,0.9951085|PG=C 01 [X(C8H8O2S1)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 12:58:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5500640047,-1.0943450004,-0.2825699023 C,0,-1.4800094837,-1.3837962098,0.4949808292 C,0,-0.510373327,-0.3595882317,0.8746011299 C,0,-0.731862382,0.9969283822,0.3812792884 C,0,-1.8881929935,1.2356494846,-0.4769170145 C,0,-2.7618645293,0.2483028368,-0.7835521665 H,0,-3.2776313925,-1.8579540833,-0.5580561245 H,0,-1.3054923022,-2.3931049238,0.8665570424 H,0,-2.0236236449,2.2500426493,-0.8531824445 H,0,-3.6325299992,0.4258382096,-1.4110630491 O,0,1.8105699118,1.0664332331,-0.3883449977 S,0,2.0589493171,-0.3587017926,-0.265415407 O,0,1.7837134396,-1.427367515,-1.1683638742 C,0,0.1921985271,1.9839895711,0.5921737224 H,0,0.1588834907,2.9286776916,0.0630698805 H,0,0.9404778795,1.9565755344,1.3767428328 C,0,0.6393286227,-0.7031451942,1.5445346048 H,0,1.224566576,0.0117913485,2.1109437649 H,0,0.8328792945,-1.7256419905,1.8433468851 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.103 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5862 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0338 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5029 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3639 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 130.4705 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 97.6481 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.2069 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.9972 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 100.1619 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 78.1882 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3656 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7952 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3442 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2444 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4465 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0883 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.489 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7909 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2135 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1759 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.1174 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9082 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9666 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1685 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0878 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.6878 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2315 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.3482 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.7016 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.9983 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -175.3552 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9545 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6595 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.913 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.701 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 59.3352 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.491 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -21.5419 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -113.4131 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -6.2573 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.7098 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.338 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.102 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3029 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2572 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 102.0768 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -39.9534 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) -164.7317 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 83.2966 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 -2.550064 -1.094345 -0.282570 2 6 0 -1.480009 -1.383796 0.494981 3 6 0 -0.510373 -0.359588 0.874601 4 6 0 -0.731862 0.996928 0.381279 5 6 0 -1.888193 1.235649 -0.476917 6 6 0 -2.761865 0.248303 -0.783552 7 1 0 -3.277631 -1.857954 -0.558056 8 1 0 -1.305492 -2.393105 0.866557 9 1 0 -2.023624 2.250043 -0.853182 10 1 0 -3.632530 0.425838 -1.411063 11 8 0 1.810570 1.066433 -0.388345 12 16 0 2.058949 -0.358702 -0.265415 13 8 0 1.783713 -1.427368 -1.168364 14 6 0 0.192199 1.983990 0.592174 15 1 0 0.158883 2.928678 0.063070 16 1 0 0.940478 1.956576 1.376743 17 6 0 0.639329 -0.703145 1.544535 18 1 0 1.224567 0.011791 2.110944 19 1 0 0.832879 -1.725642 1.843347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457489 1.460585 0.000000 4 C 2.849557 2.498100 1.460329 0.000000 5 C 2.429963 2.823596 2.503951 1.459654 0.000000 6 C 1.448636 2.437529 2.861506 2.457271 1.353581 7 H 1.090113 2.136623 3.457647 3.938736 3.392271 8 H 2.134532 1.089600 2.183453 3.472301 3.913096 9 H 3.433317 3.913802 3.476397 2.182393 1.090372 10 H 2.180868 3.397223 3.948293 3.457240 2.138021 11 O 4.867780 4.196642 3.002557 2.657276 3.703691 12 S 4.667384 3.762081 2.810882 3.169318 4.262232 13 O 4.435895 3.663400 3.252183 3.821875 4.588317 14 C 4.214419 3.761344 2.462870 1.368450 2.455809 15 H 4.862363 4.633568 3.452417 2.150893 2.710803 16 H 4.923953 4.218335 2.778800 2.169929 3.457914 17 C 3.696427 2.460984 1.374284 2.474586 3.772739 18 H 4.604376 3.445828 2.162518 2.791030 4.228963 19 H 4.045042 2.698964 2.146835 3.463878 4.642963 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438156 2.491032 0.000000 9 H 2.134669 4.305261 5.003203 0.000000 10 H 1.087818 2.463591 4.306866 2.495502 0.000000 11 O 4.661833 5.871170 4.822139 4.039560 5.575271 12 S 4.886427 5.550900 4.091409 4.880412 5.858408 13 O 4.859859 5.116160 3.823185 5.302688 5.729657 14 C 3.692116 5.303139 4.634363 2.658892 4.590135 15 H 4.053634 5.925139 5.577756 2.462397 4.776200 16 H 4.614370 6.007206 4.921828 3.720832 5.570226 17 C 4.230054 4.593152 2.664197 4.643456 5.315914 18 H 4.932107 5.557814 3.705836 4.934223 6.013930 19 H 4.870240 4.762409 2.443820 5.589002 5.929581 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613081 1.425874 0.000000 14 C 2.102963 3.115834 4.155691 0.000000 15 H 2.529782 3.811170 4.809535 1.083280 0.000000 16 H 2.159849 3.050930 4.317370 1.084538 1.811521 17 C 2.870407 2.325916 3.032150 2.885760 3.951671 18 H 2.775268 2.545691 3.624594 2.694812 3.719905 19 H 3.705673 2.796185 3.172295 3.967023 5.028553 16 17 18 19 16 H 0.000000 17 C 2.681969 0.000000 18 H 2.098081 1.083724 0.000000 19 H 3.713223 1.082705 1.801028 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 -2.515595 -1.170992 -0.231188 2 6 0 -1.427842 -1.401938 0.541367 3 6 0 -0.489672 -0.335166 0.880695 4 6 0 -0.762756 0.998570 0.352363 5 6 0 -1.935877 1.173633 -0.498358 6 6 0 -2.778606 0.149000 -0.766905 7 1 0 -3.219616 -1.966279 -0.476582 8 1 0 -1.214893 -2.393840 0.938875 9 1 0 -2.109990 2.171805 -0.901159 10 1 0 -3.661635 0.279134 -1.388734 11 8 0 1.767254 1.132269 -0.449066 12 16 0 2.065507 -0.279592 -0.289360 13 8 0 1.817090 -1.382090 -1.158787 14 6 0 0.129293 2.021914 0.524622 15 1 0 0.057941 2.949578 -0.030215 16 1 0 0.886602 2.042058 1.300701 17 6 0 0.678349 -0.620515 1.546246 18 1 0 1.244975 0.129564 2.085480 19 1 0 0.909975 -1.627008 1.871165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575140 0.8107543 0.6888726 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753784848740 -2.212854291193 -0.436881770551 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 -2.698229409215 -2.649278852478 1.023035339795 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 -0.925346412355 -0.633371714038 1.664272359599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441399204130 1.887024391395 0.665870026891 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 -3.658278274878 2.217844818432 -0.941760851914 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 -5.250803570834 0.281569038562 -1.449239502784 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 -6.084192646377 -3.715728731223 -0.900609506016 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 -2.295814443379 -4.523702154880 1.774215733724 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 -3.987303049843 4.104115977308 -1.702944649371 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 -6.919486409823 0.527486773181 -2.624327248809 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 O11 Shell 11 SP 6 bf 29 - 32 3.339626748497 2.139678979200 -0.848611438675 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 S12 Shell 12 SPD 6 bf 33 - 41 3.903242475440 -0.528352813687 -0.546810765137 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 O13 Shell 13 SP 6 bf 42 - 45 3.433803054271 -2.611772203479 -2.189790825295 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 C14 Shell 14 SP 6 bf 46 - 49 0.244327971575 3.820862920737 0.991391511885 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 50 - 50 0.109493209772 5.573894690384 -0.057098354119 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 51 - 51 1.675435054712 3.858930660045 2.457968872084 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 C17 Shell 17 SP 6 bf 52 - 55 1.281894499250 -1.172604139626 2.921981367436 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 H18 Shell 18 S 6 bf 56 - 56 2.352662731852 0.244840339512 3.940985228971 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 H19 Shell 19 S 6 bf 57 - 57 1.719603019857 -3.074599771861 3.535989395328 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 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 341.0623714222 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\endo\da_q3_llt15_pm6_TS_endo.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) = -0.540825146555E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01744 0.28019 -0.16934 0.37492 -0.15798 2 1PX 0.00948 0.07614 -0.03872 0.01535 -0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06649 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30299 -0.16230 0.15000 -0.36708 6 1PX 0.01453 -0.00725 0.01904 -0.15422 -0.04002 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 9 3 C 1S 0.09724 0.38047 -0.12676 -0.27199 -0.30996 10 1PX 0.03425 -0.03686 0.04714 -0.15042 -0.04023 11 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06817 0.38382 -0.10968 -0.27890 0.29208 14 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02354 0.30725 -0.15145 0.14488 0.38240 18 1PX 0.01036 0.03228 0.00479 -0.13181 0.03105 19 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27694 -0.16401 0.36625 0.17674 22 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 26 8 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 27 9 H 1S 0.00664 0.09597 -0.04540 0.03481 0.17745 28 10 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 29 11 O 1S 0.39510 0.16917 0.59368 0.15448 0.03066 30 1PX 0.02486 -0.01491 0.04289 0.05875 -0.02198 31 1PY -0.23576 -0.03171 -0.17858 -0.06510 0.01467 32 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 33 12 S 1S 0.62511 -0.05900 0.05843 0.03922 -0.00586 34 1PX -0.12197 -0.02339 -0.01400 0.03445 0.01738 35 1PY 0.01077 0.16722 0.42121 0.08142 -0.00054 36 1PZ -0.18347 0.09978 0.09833 -0.05423 -0.04740 37 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 38 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 39 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 40 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 41 1D-2 -0.00389 -0.01390 -0.03385 -0.00481 -0.00161 42 13 O 1S 0.47509 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0.14544 0.10890 -0.12683 4 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 5 2 C 1S 0.28025 -0.19862 -0.29884 0.04900 -0.12705 6 1PX -0.16265 -0.12119 -0.01988 0.15538 -0.18488 7 1PY -0.05311 -0.07509 0.18804 0.06584 -0.06201 8 1PZ -0.08803 -0.06445 -0.06074 0.09165 -0.09873 9 3 C 1S -0.13617 -0.18340 0.20362 0.16174 -0.13088 10 1PX -0.14826 0.22227 -0.01403 -0.04674 0.09432 11 1PY 0.01979 -0.00031 0.30596 -0.10000 0.13131 12 1PZ -0.08519 0.12751 -0.08085 0.02867 0.05403 13 4 C 1S 0.10888 -0.19991 0.21730 -0.14606 0.16045 14 1PX 0.13705 0.17437 0.10164 0.08221 -0.11980 15 1PY 0.14117 0.14448 -0.25720 -0.06327 0.03446 16 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 17 5 C 1S -0.30083 -0.17142 -0.28633 -0.07348 0.10648 18 1PX 0.13936 -0.14440 0.05282 -0.15106 0.18572 19 1PY 0.06896 -0.04313 -0.17302 -0.07632 0.08888 20 1PZ 0.07017 -0.08815 0.08589 -0.08115 0.10134 21 6 C 1S -0.26365 0.30221 0.10913 0.16770 -0.18833 22 1PX -0.03377 -0.11955 -0.06544 -0.05363 0.07109 23 1PY -0.20568 -0.15400 -0.22695 0.06319 -0.09169 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 26 8 H 1S 0.11608 -0.07447 -0.25268 0.02460 -0.06669 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 28 10 H 1S -0.12726 0.19353 0.05821 0.12449 -0.15392 29 11 O 1S 0.05732 -0.05197 -0.03151 0.41805 0.29725 30 1PX -0.03521 -0.04909 0.00430 -0.07435 -0.01833 31 1PY 0.03716 0.03396 -0.03244 0.25308 0.15718 32 1PZ 0.00896 0.05785 -0.01114 -0.02187 -0.04156 33 12 S 1S -0.04023 0.03297 -0.00696 -0.41635 -0.31013 34 1PX 0.01674 -0.03053 -0.00519 -0.01563 -0.02092 35 1PY 0.00275 -0.03433 0.01493 -0.00276 -0.00061 36 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 37 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 38 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 39 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 40 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 41 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 42 13 O 1S 0.06569 -0.01846 -0.00128 0.40032 0.31364 43 1PX 0.00669 -0.00848 -0.00029 -0.03160 -0.03584 44 1PY 0.00565 -0.00714 0.00759 -0.14192 -0.15212 45 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11187 46 14 C 1S 0.36729 0.27447 -0.15001 0.12078 -0.20912 47 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 48 1PY -0.00272 0.05761 -0.17512 0.07431 -0.11821 49 1PZ -0.00293 0.05002 0.04926 0.02346 -0.07159 50 15 H 1S 0.16776 0.13581 -0.17390 0.08564 -0.13452 51 16 H 1S 0.15464 0.19283 -0.06937 0.12476 -0.16430 52 17 C 1S -0.33200 0.31790 -0.16510 -0.09024 0.23977 53 1PX 0.02960 0.09549 -0.07814 -0.16668 0.10617 54 1PY 0.00327 0.02338 0.14302 -0.01677 0.00501 55 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 56 18 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18003 57 19 H 1S -0.14841 0.15593 -0.17932 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18477 0.01428 -0.02107 2 1PX 0.25916 0.12190 -0.10275 -0.04041 -0.13822 3 1PY 0.22780 -0.24828 -0.12713 -0.01216 -0.11629 4 1PZ 0.11134 0.14844 -0.04243 0.07615 -0.02685 5 2 C 1S -0.00620 0.07845 -0.18115 -0.00658 -0.00804 6 1PX -0.11177 -0.19915 -0.05141 -0.07877 0.04877 7 1PY 0.22486 -0.20048 0.18750 0.05286 -0.05404 8 1PZ -0.12768 -0.07264 -0.10220 0.08094 0.08923 9 3 C 1S -0.10236 -0.02697 0.20188 0.05862 0.02353 10 1PX -0.15141 0.08170 0.16005 -0.10873 -0.12602 11 1PY 0.05269 0.27299 -0.03030 0.07568 0.08706 12 1PZ -0.09880 -0.01192 0.05993 0.20844 -0.02676 13 4 C 1S -0.09190 -0.02706 -0.21227 -0.01082 0.06878 14 1PX -0.11644 0.17190 -0.10945 -0.11267 -0.09374 15 1PY -0.15451 -0.16600 -0.14002 0.01968 -0.13597 16 1PZ -0.02313 0.17010 -0.05927 0.21459 0.02853 17 5 C 1S -0.00557 0.08366 0.17286 0.01085 0.01848 18 1PX -0.00723 -0.23844 -0.00777 -0.08596 0.04000 19 1PY -0.27423 0.02785 0.20117 0.05546 0.01574 20 1PZ 0.07677 -0.16295 -0.07574 0.05895 0.05471 21 6 C 1S -0.03858 -0.03063 -0.19098 -0.01699 -0.01867 22 1PX 0.30360 0.01605 0.14047 -0.04012 -0.10128 23 1PY 0.00764 0.30612 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0.00313 -0.04404 -0.01649 0.29474 0.30340 44 1PY -0.02290 -0.05165 0.05080 0.00583 0.20713 45 1PZ 0.04022 0.00127 0.03780 -0.26846 0.35891 46 14 C 1S 0.06475 -0.05331 0.01708 0.04891 -0.03255 47 1PX 0.22168 0.17263 0.20518 -0.07226 0.13490 48 1PY 0.15025 -0.20803 0.29068 0.13078 -0.00039 49 1PZ 0.09525 0.21579 -0.00984 0.19772 0.06729 50 15 H 1S 0.07235 -0.22058 0.18061 0.03611 -0.04288 51 16 H 1S 0.19354 0.16451 0.10399 0.08800 0.09189 52 17 C 1S 0.06815 -0.05980 -0.02747 0.04064 -0.01657 53 1PX 0.25318 0.06635 -0.26016 -0.09832 0.07588 54 1PY 0.02640 0.32442 0.11955 0.11920 -0.06327 55 1PZ 0.14571 -0.02014 -0.21400 0.22734 0.09509 56 18 H 1S 0.18854 0.14151 -0.11889 0.11850 0.02531 57 19 H 1S 0.07796 -0.21223 -0.17338 -0.02489 0.06888 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03194 0.05397 -0.04949 0.00716 2 1PX -0.17869 0.23995 0.09808 0.12995 -0.09953 3 1PY -0.04144 0.11256 0.13240 0.02551 0.33998 4 1PZ -0.10192 0.12753 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-0.37227 0.03603 -0.27037 -0.14048 0.12737 45 1PZ 0.02254 0.05638 0.17383 0.10488 0.08065 46 14 C 1S -0.02746 -0.02140 0.01516 -0.03231 -0.04341 47 1PX 0.13822 -0.11001 -0.10613 -0.15901 0.01856 48 1PY 0.10660 -0.08607 -0.26422 0.25770 -0.12938 49 1PZ 0.09387 -0.08807 0.07901 -0.37963 0.16335 50 15 H 1S 0.01230 -0.01758 -0.18780 0.29804 -0.17256 51 16 H 1S 0.12419 -0.11247 -0.01215 -0.27503 0.09300 52 17 C 1S -0.06368 0.02051 -0.01738 0.02974 -0.02586 53 1PX 0.20500 0.13067 -0.18681 -0.00440 -0.06034 54 1PY 0.00257 0.02103 -0.13435 0.43048 0.38982 55 1PZ 0.02516 0.09363 -0.20411 -0.08185 0.05955 56 18 H 1S 0.07339 0.09710 -0.20745 0.17895 0.18922 57 19 H 1S 0.00472 0.02795 0.00584 -0.28426 -0.27240 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 -0.03049 -0.00689 0.01486 0.00818 2 1PX -0.11073 0.28664 -0.07795 -0.02812 -0.05026 3 1PY -0.03925 0.07554 0.01364 0.31419 0.07630 4 1PZ 0.32504 0.08947 0.24443 -0.01786 0.02510 5 2 C 1S 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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 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058298 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529622 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182705 APT charges: 1 1 C 0.092195 2 C -0.377289 3 C 0.421789 4 C -0.389301 5 C 0.002278 6 C -0.388842 7 H 0.172865 8 H 0.181020 9 H 0.161266 10 H 0.194630 11 O -0.518871 12 S 1.084111 13 O -0.584851 14 C 0.035401 15 H 0.187667 16 H 0.133647 17 C -0.820293 18 H 0.186402 19 H 0.226168 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265061 2 C -0.196269 3 C 0.421789 4 C -0.389301 5 C 0.163544 6 C -0.194213 11 O -0.518871 12 S 1.084111 13 O -0.584851 14 C 0.356714 17 C -0.407723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4956 Tot= 2.8931 N-N= 3.410623714222D+02 E-N=-6.107049560398D+02 KE=-3.438850830082D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910243 2 O -1.097431 -1.073346 3 O -1.081538 -0.901459 4 O -1.015896 -1.014808 5 O -0.989764 -1.004419 6 O -0.902933 -0.910538 7 O -0.846321 -0.860951 8 O -0.773032 -0.778208 9 O -0.746393 -0.663240 10 O -0.713355 -0.678525 11 O -0.633002 -0.623532 12 O -0.610604 -0.581179 13 O -0.591270 -0.608799 14 O -0.564092 -0.457031 15 O -0.542228 -0.411860 16 O -0.534580 -0.438539 17 O -0.527144 -0.524046 18 O -0.517156 -0.439420 19 O -0.510290 -0.510888 20 O -0.496221 -0.483939 21 O -0.478661 -0.444148 22 O -0.454123 -0.442670 23 O -0.439602 -0.332750 24 O -0.433487 -0.429642 25 O -0.424429 -0.287685 26 O -0.399857 -0.381534 27 O -0.378276 -0.372101 28 O -0.341875 -0.293110 29 O -0.310618 -0.335643 30 V -0.035468 -0.293178 31 V -0.008136 -0.172467 32 V 0.022673 -0.138759 33 V 0.031839 -0.272284 34 V 0.045121 -0.197326 35 V 0.093211 -0.224263 36 V 0.104191 -0.046683 37 V 0.140925 -0.216700 38 V 0.143112 -0.210922 39 V 0.158659 -0.229719 40 V 0.169284 -0.198195 41 V 0.181688 -0.213875 42 V 0.187313 -0.207648 43 V 0.193704 -0.211951 44 V 0.206814 -0.223421 45 V 0.208169 -0.236794 46 V 0.212829 -0.253336 47 V 0.214350 -0.248323 48 V 0.214706 -0.242263 49 V 0.223194 -0.221078 50 V 0.224977 -0.220832 51 V 0.226759 -0.233532 52 V 0.233130 -0.242233 53 V 0.284568 -0.064573 54 V 0.294006 -0.120917 55 V 0.300047 -0.096022 56 V 0.305197 -0.103163 57 V 0.335975 -0.038827 Total kinetic energy from orbitals=-3.438850830082D+01 Exact polarizability: 132.266 0.513 127.163 18.903 -2.748 59.995 Approx polarizability: 99.476 5.274 124.270 19.026 1.582 50.910 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 --- -333.6171 -1.2314 -0.4600 -0.0160 0.6847 0.9796 Low frequencies --- 2.0027 63.4798 84.1306 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2423983 16.0781517 44.7135650 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 -- -333.6171 63.4798 84.1306 Red. masses -- 7.0654 7.4400 5.2914 Frc consts -- 0.4633 0.0177 0.0221 IR Inten -- 32.7181 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 12 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 13 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 14 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 16 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1483 176.7829 224.0223 Red. masses -- 6.5567 8.9266 4.8684 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6430 1.3601 19.2437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 12 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 16 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 18 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7009 295.1970 304.7318 Red. masses -- 3.9086 14.1859 9.0952 Frc consts -- 0.1356 0.7283 0.4976 IR Inten -- 0.1965 60.1632 71.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 7 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 10 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 11 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 12 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 -0.01 -0.18 13 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 14 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 15 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 17 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7908 420.3193 434.7369 Red. masses -- 2.7518 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2776 2.7069 9.3379 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 12 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 16 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0560 490.1017 558.0286 Red. masses -- 2.8208 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1153 0.6699 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 12 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8932 711.0956 747.8155 Red. masses -- 1.1926 2.2609 1.1285 Frc consts -- 0.3472 0.6736 0.3718 IR Inten -- 23.6121 0.2217 5.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.5981 821.9258 853.9969 Red. masses -- 1.2638 5.8128 2.9231 Frc consts -- 0.4917 2.3137 1.2561 IR Inten -- 41.5042 3.1832 32.6688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0754 898.2587 948.7429 Red. masses -- 2.8747 1.9759 1.5131 Frc consts -- 1.3539 0.9393 0.8024 IR Inten -- 59.4361 43.9676 4.0259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 12 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 14 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 16 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 17 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9956 962.0451 985.2737 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9135 2.9374 2.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4641 1054.7856 1106.2002 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2607 6.1899 5.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 11 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 16 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2173 1185.7475 1194.5107 Red. masses -- 1.3588 13.4984 1.0618 Frc consts -- 1.0907 11.1819 0.8926 IR Inten -- 6.2871 185.3669 2.8618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 11 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 12 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7805 1307.3475 1322.7602 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4063 25.6514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2634 1382.5844 1446.7341 Red. masses -- 1.8926 1.9372 6.5339 Frc consts -- 2.0602 2.1818 8.0575 IR Inten -- 5.7086 10.9832 22.7772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 15 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2139 1650.0998 1661.8348 Red. masses -- 8.4138 9.6650 9.8386 Frc consts -- 12.3004 15.5050 16.0088 IR Inten -- 116.1886 76.1726 9.7638 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5429 2708.0637 2717.0954 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7361 4.7625 IR Inten -- 37.1699 39.7844 50.7794 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2747 2747.3625 2756.1454 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8543 53.2079 80.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7754 2765.5188 2775.8994 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2846 203.1822 125.3913 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.04 -0.61 0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 16 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 0.03 0.04 0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 0.02 -0.08 0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - 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 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.824132226.002662619.84764 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82962 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.67 254.35 322.32 (Kelvin) 349.19 424.72 438.44 501.83 604.75 625.49 644.65 705.15 802.88 1011.31 1023.11 1075.94 1169.15 1182.57 1228.71 1286.37 1292.39 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.02 1718.63 1831.25 1880.98 1903.15 1955.67 1989.23 2081.53 2266.38 2374.12 2391.01 2497.06 3896.29 3909.29 3948.39 3952.84 3965.47 3973.57 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721010D-44 -44.142059 -101.640846 Total V=0 0.373599D+17 16.572405 38.159373 Vib (Bot) 0.933686D-58 -58.029799 -133.618550 Vib (Bot) 1 0.325169D+01 0.512109 1.179175 Vib (Bot) 2 0.244630D+01 0.388509 0.894575 Vib (Bot) 3 0.177669D+01 0.249611 0.574751 Vib (Bot) 4 0.113739D+01 0.055911 0.128740 Vib (Bot) 5 0.881464D+00 -0.054795 -0.126171 Vib (Bot) 6 0.806912D+00 -0.093174 -0.214540 Vib (Bot) 7 0.645968D+00 -0.189789 -0.437006 Vib (Bot) 8 0.622407D+00 -0.205925 -0.474160 Vib (Bot) 9 0.529384D+00 -0.276229 -0.636042 Vib (Bot) 10 0.417650D+00 -0.379187 -0.873110 Vib (Bot) 11 0.399306D+00 -0.398694 -0.918027 Vib (Bot) 12 0.383340D+00 -0.416416 -0.958834 Vib (Bot) 13 0.338279D+00 -0.470725 -1.083883 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276346 Vib (V=0) 0.483799D+03 2.684665 6.181670 Vib (V=0) 1 0.378991D+01 0.578629 1.332342 Vib (V=0) 2 0.299687D+01 0.476668 1.097569 Vib (V=0) 3 0.234570D+01 0.370273 0.852585 Vib (V=0) 4 0.174244D+01 0.241159 0.555288 Vib (V=0) 5 0.151340D+01 0.179954 0.414359 Vib (V=0) 6 0.144927D+01 0.161148 0.371058 Vib (V=0) 7 0.131687D+01 0.119542 0.275257 Vib (V=0) 8 0.129837D+01 0.113398 0.261108 Vib (V=0) 9 0.122818D+01 0.089262 0.205534 Vib (V=0) 10 0.115148D+01 0.061258 0.141052 Vib (V=0) 11 0.113988D+01 0.056859 0.130922 Vib (V=0) 12 0.113004D+01 0.053093 0.122252 Vib (V=0) 13 0.110368D+01 0.042844 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902041D+06 5.955226 13.712415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000197 -0.000000075 0.000000093 2 6 -0.000000256 -0.000000201 -0.000000128 3 6 -0.000000396 0.000000150 0.000002350 4 6 0.000001504 0.000000719 0.000000025 5 6 0.000000014 -0.000000186 -0.000000245 6 6 0.000000052 0.000000269 0.000000211 7 1 0.000000040 -0.000000035 0.000000006 8 1 0.000000000 0.000000001 -0.000000067 9 1 0.000000092 -0.000000084 -0.000000216 10 1 0.000000003 0.000000041 0.000000013 11 8 -0.000000674 0.000001223 0.000001207 12 16 -0.000002950 0.000000189 0.000002230 13 8 0.000000034 0.000000398 0.000000492 14 6 0.000001390 -0.000003133 -0.000003433 15 1 -0.000000383 0.000000378 0.000001233 16 1 -0.000000243 -0.000000408 0.000000104 17 6 0.000001503 0.000000781 -0.000003903 18 1 0.000000007 -0.000000689 -0.000000191 19 1 0.000000066 0.000000661 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010956 RMS 0.000001877 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 --- -0.04136 0.00569 0.00720 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02224 0.02275 0.02325 Eigenvalues --- 0.02654 0.02794 0.03035 0.03348 0.04421 Eigenvalues --- 0.04701 0.06346 0.07710 0.08081 0.09199 Eigenvalues --- 0.10039 0.10325 0.10876 0.10939 0.11150 Eigenvalues --- 0.11335 0.14456 0.14791 0.14965 0.16513 Eigenvalues --- 0.20290 0.25755 0.26242 0.26276 0.26510 Eigenvalues --- 0.27069 0.27438 0.27629 0.28034 0.28986 Eigenvalues --- 0.31711 0.40336 0.42209 0.44222 0.47927 Eigenvalues --- 0.50036 0.63857 0.64172 0.69273 0.71116 Eigenvalues --- 0.94141 Eigenvectors required to have negative eigenvalues: R14 D19 D17 D27 D30 1 -0.75814 0.31629 0.25883 -0.22527 -0.18575 R13 A20 R7 D18 R6 1 0.15556 -0.13644 0.13095 -0.11357 -0.10639 Angle between quadratic step and forces= 89.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002928 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 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00001 -0.00001 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R14 3.97402 -0.00001 0.00000 0.00010 0.00010 3.97413 R15 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11820 -0.00001 0.00000 -0.00003 -0.00003 2.11817 A20 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A21 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A23 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A24 1.74815 0.00001 0.00000 0.00003 0.00003 1.74819 A25 1.36464 0.00000 0.00000 -0.00004 -0.00004 1.36460 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A28 2.11786 0.00000 0.00000 0.00001 0.00001 2.11786 A29 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12841 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13267 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02147 0.00000 0.00000 0.00002 0.00002 -3.02145 D11 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D12 0.12159 0.00000 0.00000 0.00002 0.00002 0.12161 D13 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 -3.03841 0.00000 0.00000 -0.00004 -0.00004 -3.03844 D15 2.99652 0.00000 0.00000 -0.00003 -0.00003 2.99649 D16 -0.02149 0.00000 0.00000 -0.00005 -0.00005 -0.02154 D17 -2.79860 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D18 -0.04715 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D19 0.47121 0.00000 0.00000 -0.00001 -0.00001 0.47120 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03411 0.00000 0.00000 0.00002 0.00002 0.03413 D22 -3.11820 0.00000 0.00000 0.00002 0.00002 -3.11818 D23 3.05281 0.00000 0.00000 0.00003 0.00003 3.05284 D24 -0.09950 0.00000 0.00000 0.00004 0.00004 -0.09946 D25 1.03560 0.00000 0.00000 0.00002 0.00002 1.03562 D26 2.90582 0.00000 0.00000 0.00006 0.00006 2.90588 D27 -0.37598 0.00000 0.00000 0.00007 0.00007 -0.37590 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10921 0.00000 0.00000 0.00004 0.00004 -0.10917 D30 2.89218 0.00000 0.00000 0.00006 0.00006 2.89224 D31 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 1.78158 0.00000 0.00000 -0.00003 -0.00003 1.78155 D36 -0.69732 0.00000 0.00000 0.00004 0.00004 -0.69728 D37 -2.87511 0.00000 0.00000 0.00002 0.00002 -2.87509 D38 1.45380 0.00000 0.00000 0.00004 0.00004 1.45383 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-2.054877D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.103 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0338 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3639 -DE/DX = 0.0 ! ! A20 A(11,12,13) 130.4705 -DE/DX = 0.0 ! ! A21 A(4,14,11) 97.6481 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.2069 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.9972 -DE/DX = 0.0 ! ! A24 A(11,14,15) 100.1619 -DE/DX = 0.0 ! ! A25 A(11,14,16) 78.1882 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3656 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7952 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3442 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.489 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7909 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1759 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1174 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9082 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9666 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1685 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0878 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6878 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2315 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3482 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.7016 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.9983 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3552 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9545 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6595 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.913 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.701 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 59.3352 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.491 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5419 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -113.4131 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2573 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7098 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.338 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.102 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3029 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2572 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.0768 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -39.9534 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) -164.7317 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 12:58:27 2017.