Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1544. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.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 0.56631 -2.03861 -0.53244 C 1.08849 -1.33395 0.52152 C 1.43863 0.10073 0.38208 C 0.7258 0.83855 -0.69427 C -0.22474 0.04113 -1.49875 C -0.11403 -1.32242 -1.56818 H 0.52935 -3.12352 -0.52736 H 1.42966 -1.83717 1.42745 H -0.82278 0.59374 -2.22536 H -0.63602 -1.89231 -2.33709 S -1.62759 0.01057 0.44832 O -2.08223 1.35166 0.56185 O -0.75272 -0.80704 1.2585 C 0.93431 2.13745 -0.95932 H 1.63045 2.75562 -0.41172 H 0.41586 2.67541 -1.73953 C 2.35869 0.65868 1.18246 H 2.66467 1.6929 1.11103 H 2.86891 0.11997 1.96791 Add virtual bond connecting atoms O13 and C2 Dist= 3.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3712 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4313 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4834 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.091 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.052 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3411 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4787 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.342 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3698 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4206 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4458 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6931 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5323 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.1628 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9765 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3537 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 93.8025 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.7656 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 89.8401 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 95.7851 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.7729 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 120.5466 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 123.6743 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.746 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.282 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.9564 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.826 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.194 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.9708 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.9892 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 118.4522 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.1593 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 133.0585 calculate D2E/DX2 analytically ! ! A23 A(2,13,11) 119.1373 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 123.6399 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 123.3743 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9842 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.5633 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 123.3942 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0423 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -24.0325 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.2037 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 68.067 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 165.0115 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.7523 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -102.889 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.467 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -172.3646 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 171.6412 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.1905 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 23.5542 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -155.5698 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -167.1867 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 13.6893 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) -70.7857 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,17) 110.0903 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) -62.4686 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,11) 58.5716 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,11) 175.4671 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.873 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -179.449 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,5) 178.2205 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,14) -0.3555 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 178.776 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -1.3971 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,18) -0.2761 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,19) 179.5508 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -21.7173 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 174.2547 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,6) 156.8946 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,9) -7.1335 calculate D2E/DX2 analytically ! ! D32 D(3,4,14,15) -0.369 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,16) -179.871 calculate D2E/DX2 analytically ! ! D34 D(5,4,14,15) -178.8734 calculate D2E/DX2 analytically ! ! D35 D(5,4,14,16) 1.6247 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 22.8209 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -164.5453 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -173.9152 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.2814 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,2) -110.7232 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.566313 -2.038609 -0.532441 2 6 0 1.088493 -1.333951 0.521523 3 6 0 1.438631 0.100726 0.382079 4 6 0 0.725803 0.838550 -0.694267 5 6 0 -0.224737 0.041125 -1.498747 6 6 0 -0.114027 -1.322424 -1.568183 7 1 0 0.529353 -3.123524 -0.527357 8 1 0 1.429664 -1.837166 1.427452 9 1 0 -0.822782 0.593744 -2.225358 10 1 0 -0.636024 -1.892312 -2.337094 11 16 0 -1.627586 0.010573 0.448324 12 8 0 -2.082229 1.351659 0.561851 13 8 0 -0.752721 -0.807043 1.258501 14 6 0 0.934306 2.137448 -0.959316 15 1 0 1.630453 2.755624 -0.411721 16 1 0 0.415858 2.675413 -1.739528 17 6 0 2.358694 0.658677 1.182461 18 1 0 2.664670 1.692904 1.111033 19 1 0 2.868914 0.119974 1.967908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371151 0.000000 3 C 2.484762 1.483354 0.000000 4 C 2.886117 2.515840 1.486953 0.000000 5 C 2.425861 2.774328 2.511544 1.478716 0.000000 6 C 1.431274 2.411028 2.870475 2.477671 1.369797 7 H 1.085556 2.148339 3.471260 3.970451 3.395181 8 H 2.151078 1.091023 2.201888 3.486627 3.850670 9 H 3.424155 3.861908 3.486514 2.191412 1.091334 10 H 2.173428 3.384881 3.958572 3.465698 2.147129 11 S 3.158202 3.031532 3.068257 2.743993 2.400001 12 O 4.439163 4.155431 3.740803 3.118679 3.068198 13 O 2.542455 2.052033 2.528672 2.950816 2.932673 14 C 4.213917 3.777204 2.490366 1.341961 2.455389 15 H 4.912396 4.229573 2.777660 2.138550 3.462927 16 H 4.868439 4.651859 3.489455 2.136048 2.721729 17 C 3.664542 2.453735 1.341058 2.494152 3.774170 18 H 4.585662 3.463193 2.137657 2.783565 4.229421 19 H 4.026561 2.715847 2.135634 3.492342 4.646998 6 7 8 9 10 6 C 0.000000 7 H 2.177434 0.000000 8 H 3.409072 2.507300 0.000000 9 H 2.146139 4.304597 4.932125 0.000000 10 H 1.090173 2.479745 4.294405 2.495564 0.000000 11 S 2.852024 3.927710 3.703999 2.852433 3.516066 12 O 3.944817 5.294714 4.821956 3.151059 4.584620 13 O 2.943415 3.193601 2.419195 3.755581 3.757623 14 C 3.666120 5.294186 4.662574 2.659557 4.539072 15 H 4.583786 5.982489 4.951423 3.739167 5.517906 16 H 4.036439 5.925362 5.605438 2.470548 4.725215 17 C 4.195849 4.535969 2.674388 4.662535 5.278556 18 H 4.898118 5.517416 3.753233 4.949947 5.969752 19 H 4.845863 4.713828 2.488761 5.606831 5.904822 11 12 13 14 15 11 S 0.000000 12 O 1.420599 0.000000 13 O 1.445777 2.629241 0.000000 14 C 3.615016 3.468558 4.053986 0.000000 15 H 4.346240 4.086926 4.600191 1.080103 0.000000 16 H 4.007959 3.645423 4.741440 1.080243 1.801318 17 C 4.104805 4.537310 3.440206 2.966960 2.732936 18 H 4.657562 4.790731 4.236749 2.734616 2.125502 19 H 4.747591 5.292245 3.805110 4.047413 3.760727 16 17 18 19 16 H 0.000000 17 C 4.047203 0.000000 18 H 3.761406 1.080902 0.000000 19 H 5.127654 1.080487 1.802792 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 -0.566312 -2.038609 0.532441 2 6 0 -1.088493 -1.333952 -0.521523 3 6 0 -1.438631 0.100725 -0.382079 4 6 0 -0.725804 0.838550 0.694267 5 6 0 0.224737 0.041125 1.498747 6 6 0 0.114027 -1.322424 1.568183 7 1 0 -0.529352 -3.123524 0.527357 8 1 0 -1.429663 -1.837167 -1.427452 9 1 0 0.822782 0.593744 2.225358 10 1 0 0.636025 -1.892312 2.337094 11 16 0 1.627586 0.010574 -0.448324 12 8 0 2.082228 1.351660 -0.561851 13 8 0 0.752721 -0.807043 -1.258501 14 6 0 -0.934307 2.137448 0.959316 15 1 0 -1.630454 2.755623 0.411721 16 1 0 -0.415859 2.675413 1.739528 17 6 0 -2.358694 0.658676 -1.182461 18 1 0 -2.664671 1.692903 -1.111033 19 1 0 -2.868914 0.119973 -1.967908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947644 1.0781360 0.9221304 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.070175174779 -3.852413254252 1.006167435704 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 -2.056952920366 -2.520803027084 -0.985535878217 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 -2.718618976039 0.190343317028 -0.722024907343 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 -1.371569855756 1.584629171233 1.311974256884 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 0.424691048984 0.077715056378 2.832221136268 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 0.215480539896 -2.499019209356 2.963436160031 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 -1.000330044694 -5.902605452679 0.996560068044 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 -2.701672279568 -3.471741831038 -2.697493584056 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 1.554831880036 1.122014091978 4.205316931410 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 1.201912359738 -3.575951045739 4.416467370594 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 S11 Shell 11 SPD 6 bf 29 - 37 3.075691488775 0.019981245521 -0.847209815016 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 O12 Shell 12 SP 6 bf 38 - 41 3.934841193569 2.554266863295 -1.061744753704 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 O13 Shell 13 SP 6 bf 42 - 45 1.422436877776 -1.525089763562 -2.378222464178 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 -1.765584443941 4.039190502004 1.812844278680 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 -3.081112107756 5.207373297095 0.778039696942 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 -0.785860132377 5.055797428329 3.287231284271 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 -4.457286509317 1.244717179877 -2.234527689034 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 -5.035498164951 3.199122728765 -2.099548330814 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 -5.421462153680 0.226715642129 -3.718807410930 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 348.3645188980 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) = 0.726808872651E-02 A.U. after 21 cycles NFock= 20 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.37D-05 Max=9.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=2.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.22D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.36D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-09 Max=3.84D-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 -- -1.17281 -1.10781 -1.08038 -1.01448 -0.99082 Alpha occ. eigenvalues -- -0.90123 -0.84457 -0.77001 -0.74169 -0.71763 Alpha occ. eigenvalues -- -0.63229 -0.60650 -0.59762 -0.58157 -0.54279 Alpha occ. eigenvalues -- -0.53838 -0.52683 -0.52242 -0.50946 -0.48990 Alpha occ. eigenvalues -- -0.47339 -0.45269 -0.44049 -0.43330 -0.42701 Alpha occ. eigenvalues -- -0.40184 -0.37471 -0.34654 -0.31225 Alpha virt. eigenvalues -- -0.03126 -0.01175 0.02331 0.02993 0.04310 Alpha virt. eigenvalues -- 0.08730 0.10668 0.13680 0.13848 0.15248 Alpha virt. eigenvalues -- 0.16535 0.17900 0.19105 0.19693 0.20764 Alpha virt. eigenvalues -- 0.21242 0.21387 0.21601 0.21978 0.22401 Alpha virt. eigenvalues -- 0.22674 0.22753 0.23784 0.28926 0.29852 Alpha virt. eigenvalues -- 0.30333 0.31124 0.33981 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17281 -1.10781 -1.08038 -1.01448 -0.99082 1 1 C 1S 0.06174 -0.25649 -0.19561 0.33729 0.19353 2 1PX 0.00969 -0.01106 0.00682 0.04767 -0.06698 3 1PY 0.03482 -0.10199 -0.07523 0.05801 0.02231 4 1PZ -0.00294 0.01547 -0.00045 0.04699 -0.11662 5 2 C 1S 0.06478 -0.26992 -0.21034 0.08741 0.38571 6 1PX 0.02232 -0.04027 0.01001 0.07904 -0.03202 7 1PY 0.02305 -0.04301 -0.03680 -0.12488 0.02306 8 1PZ 0.02149 -0.07164 -0.06435 0.10132 0.00371 9 3 C 1S 0.07707 -0.26521 -0.27070 -0.33406 0.28050 10 1PX 0.03238 -0.04280 -0.01312 0.08174 -0.09377 11 1PY -0.00482 0.03371 0.00137 -0.14696 -0.12142 12 1PZ 0.01545 -0.03360 -0.03577 0.04726 -0.14489 13 4 C 1S 0.10250 -0.24396 -0.28521 -0.28319 -0.33268 14 1PX 0.02781 -0.00132 0.00521 0.09830 -0.08600 15 1PY -0.02651 0.06539 0.03091 -0.13301 -0.11481 16 1PZ -0.01089 0.01520 0.00556 0.07310 -0.14143 17 5 C 1S 0.11270 -0.23955 -0.23760 0.16266 -0.34746 18 1PX 0.00003 0.05741 0.05704 0.03190 0.03456 19 1PY -0.00830 0.06052 0.02216 -0.18026 -0.05468 20 1PZ -0.04683 0.05139 0.03678 0.03051 0.00220 21 6 C 1S 0.08008 -0.25933 -0.21279 0.38918 -0.12500 22 1PX -0.00074 0.03300 0.03328 -0.01943 -0.04153 23 1PY 0.02980 -0.04971 -0.05037 0.00006 -0.12365 24 1PZ -0.03022 0.07585 0.04578 -0.06012 -0.05287 25 7 H 1S 0.01446 -0.07372 -0.05640 0.12706 0.07741 26 8 H 1S 0.01536 -0.08378 -0.06589 0.01230 0.17551 27 9 H 1S 0.03792 -0.06623 -0.08156 0.04597 -0.16422 28 10 H 1S 0.02117 -0.07634 -0.06439 0.15223 -0.05363 29 11 S 1S 0.62208 0.06686 0.09490 0.00506 -0.00912 30 1PX -0.08290 0.19516 -0.15248 0.01869 0.02839 31 1PY 0.12773 0.29004 -0.26143 0.01527 0.02330 32 1PZ -0.14233 0.02365 -0.15914 0.04341 -0.03714 33 1D 0 -0.03819 -0.02503 0.01493 -0.00220 -0.00822 34 1D+1 0.02922 -0.01773 0.03910 -0.00750 0.00204 35 1D-1 0.02539 -0.02236 0.03856 -0.00666 -0.00418 36 1D+2 -0.04473 -0.04180 0.02178 -0.00373 -0.00556 37 1D-2 0.07539 0.01003 0.01803 0.00041 0.00629 38 12 O 1S 0.45908 0.46740 -0.32015 0.04208 0.07700 39 1PX -0.10363 -0.03882 0.02089 0.00052 0.00231 40 1PY -0.24203 -0.15434 0.07389 -0.01098 -0.01688 41 1PZ 0.00161 0.01492 -0.03244 0.00785 -0.01000 42 13 O 1S 0.40485 -0.34214 0.52624 -0.07098 0.02001 43 1PX 0.12532 -0.01424 0.13604 -0.01956 -0.04417 44 1PY 0.15669 -0.03041 0.09514 -0.02781 -0.01304 45 1PZ 0.12575 -0.09138 0.08174 0.00972 0.00231 46 14 C 1S 0.03581 -0.09742 -0.15294 -0.30663 -0.34166 47 1PX 0.00965 -0.00627 -0.00986 0.01048 -0.04803 48 1PY -0.02463 0.06165 0.07868 0.09072 0.10661 49 1PZ -0.00658 0.01372 0.01736 0.04934 -0.01333 50 15 H 1S 0.01044 -0.03401 -0.05537 -0.13906 -0.10712 51 16 H 1S 0.01261 -0.03044 -0.05198 -0.10086 -0.14964 52 17 C 1S 0.02170 -0.11311 -0.14449 -0.35765 0.28431 53 1PX 0.01465 -0.04825 -0.05064 -0.08149 0.05422 54 1PY -0.00553 0.03017 0.02766 0.01910 -0.08677 55 1PZ 0.01011 -0.04157 -0.05019 -0.08005 0.02781 56 18 H 1S 0.00751 -0.03780 -0.05363 -0.15424 0.08021 57 19 H 1S 0.00600 -0.03798 -0.04778 -0.12423 0.13187 6 7 8 9 10 O O O O O Eigenvalues -- -0.90123 -0.84457 -0.77001 -0.74169 -0.71763 1 1 C 1S -0.27416 0.30370 -0.09350 0.11622 -0.23366 2 1PX 0.09813 0.10324 -0.09461 -0.03913 0.02839 3 1PY 0.01808 -0.09219 -0.00380 -0.05343 0.12972 4 1PZ 0.18485 0.16383 -0.19463 -0.06004 0.06516 5 2 C 1S -0.31662 -0.19257 0.26512 -0.00660 0.13893 6 1PX -0.05750 0.04412 -0.05170 -0.01013 -0.11049 7 1PY 0.14317 -0.14251 -0.12803 -0.10771 0.21557 8 1PZ -0.07245 0.05741 -0.15361 0.07412 -0.10737 9 3 C 1S 0.12895 -0.15392 -0.23087 -0.08784 0.18666 10 1PX -0.13807 -0.15899 -0.12595 -0.03546 0.02795 11 1PY 0.11054 0.16083 -0.17648 0.03411 -0.18198 12 1PZ -0.11655 -0.09707 -0.21940 -0.01417 -0.05281 13 4 C 1S -0.14296 -0.14207 -0.22423 0.00233 -0.19899 14 1PX 0.02880 -0.10384 0.16266 0.07928 -0.12340 15 1PY -0.17058 0.25187 0.13083 -0.00400 0.08155 16 1PZ -0.02367 -0.00101 0.23040 0.03140 -0.11198 17 5 C 1S 0.27247 -0.23597 0.27551 0.02849 -0.13702 18 1PX 0.05645 0.04496 0.12999 0.04195 0.10153 19 1PY -0.16506 -0.12289 0.05915 0.10166 -0.23598 20 1PZ 0.06722 0.06667 0.15894 -0.07477 0.07855 21 6 C 1S 0.28470 0.28156 -0.07488 -0.13638 0.20430 22 1PX 0.08770 -0.01881 0.08706 -0.01778 0.11021 23 1PY 0.14322 -0.23746 0.18946 -0.00549 0.00630 24 1PZ 0.10071 -0.01690 0.09028 -0.08463 0.12819 25 7 H 1S -0.13227 0.19120 -0.04169 0.08360 -0.18579 26 8 H 1S -0.13465 -0.08117 0.24333 -0.01139 0.07630 27 9 H 1S 0.11646 -0.10003 0.24857 0.02910 -0.06945 28 10 H 1S 0.14826 0.18713 -0.03059 -0.10217 0.18018 29 11 S 1S 0.03352 -0.00927 -0.03165 0.48578 0.18111 30 1PX -0.00698 0.04185 0.00303 0.00017 0.02072 31 1PY -0.01625 -0.01997 0.00502 -0.04842 -0.01693 32 1PZ 0.02771 -0.05438 0.03698 0.06578 -0.00049 33 1D 0 0.00663 -0.00054 0.00080 0.00715 0.00060 34 1D+1 -0.00107 0.00667 -0.00302 -0.00428 0.00143 35 1D-1 0.00146 0.00474 -0.00099 0.00222 -0.00522 36 1D+2 0.00234 -0.00826 -0.00177 0.00786 0.00370 37 1D-2 -0.00188 0.00753 0.00018 -0.01080 -0.00037 38 12 O 1S -0.04035 0.03333 0.03704 -0.47761 -0.16845 39 1PX 0.00040 0.01512 0.00521 -0.08309 -0.02285 40 1PY -0.00282 -0.00410 0.01597 -0.23398 -0.10408 41 1PZ 0.00650 -0.01569 0.01607 0.03910 0.00045 42 13 O 1S -0.03785 0.03900 0.08442 -0.47795 -0.17444 43 1PX 0.04386 0.06672 -0.06017 0.18772 0.03681 44 1PY 0.02576 -0.00694 -0.05009 0.14283 0.07309 45 1PZ -0.00533 -0.02054 -0.01758 0.16969 0.05883 46 14 C 1S -0.32587 0.31646 0.18165 -0.04261 0.24184 47 1PX -0.01460 -0.04899 0.05495 0.02860 -0.07049 48 1PY 0.03505 0.08137 0.13427 -0.01359 0.20943 49 1PZ -0.00055 -0.01813 0.11197 0.00763 -0.00101 50 15 H 1S -0.12772 0.20216 0.08355 -0.03375 0.20423 51 16 H 1S -0.14387 0.14829 0.18719 -0.01364 0.15902 52 17 C 1S 0.36854 0.27120 0.17541 0.10480 -0.22945 53 1PX 0.01960 -0.05467 -0.11318 -0.05831 0.13791 54 1PY -0.01601 0.07778 -0.03759 0.03717 -0.13957 55 1PZ 0.01441 -0.02499 -0.14414 -0.04568 0.09260 56 18 H 1S 0.15320 0.18242 0.08153 0.07675 -0.19815 57 19 H 1S 0.16265 0.12834 0.18625 0.07487 -0.14957 11 12 13 14 15 O O O O O Eigenvalues -- -0.63229 -0.60650 -0.59762 -0.58157 -0.54279 1 1 C 1S -0.04316 -0.02305 0.19081 -0.00289 -0.01715 2 1PX -0.00258 -0.11375 -0.04470 -0.21144 -0.05074 3 1PY 0.36944 -0.04785 -0.14758 0.09623 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51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 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 0.83964 52 17 C 1S 0.00000 1.12360 53 1PX 0.00000 0.00000 1.03187 54 1PY 0.00000 0.00000 0.00000 1.12551 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.05131 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 0.84036 57 19 H 1S 0.00000 0.84247 Gross orbital populations: 1 1 1 C 1S 1.10348 2 1PX 1.09787 3 1PY 1.07892 4 1PZ 1.01361 5 2 C 1S 1.12313 6 1PX 0.86431 7 1PY 0.96501 8 1PZ 0.99558 9 3 C 1S 1.09679 10 1PX 0.97013 11 1PY 0.96357 12 1PZ 0.96528 13 4 C 1S 1.08618 14 1PX 0.95527 15 1PY 0.95168 16 1PZ 0.95441 17 5 C 1S 1.11886 18 1PX 1.07452 19 1PY 1.01636 20 1PZ 1.08912 21 6 C 1S 1.10905 22 1PX 0.95848 23 1PY 0.98480 24 1PZ 0.98385 25 7 H 1S 0.83790 26 8 H 1S 0.85376 27 9 H 1S 0.83478 28 10 H 1S 0.86102 29 11 S 1S 1.88855 30 1PX 0.78973 31 1PY 0.80165 32 1PZ 0.86512 33 1D 0 0.06723 34 1D+1 0.04372 35 1D-1 0.09365 36 1D+2 0.10469 37 1D-2 0.18235 38 12 O 1S 1.87350 39 1PX 1.56597 40 1PY 1.48435 41 1PZ 1.68058 42 13 O 1S 1.88454 43 1PX 1.52154 44 1PY 1.55965 45 1PZ 1.64124 46 14 C 1S 1.12292 47 1PX 1.09069 48 1PY 1.03426 49 1PZ 1.10113 50 15 H 1S 0.84048 51 16 H 1S 0.83964 52 17 C 1S 1.12360 53 1PX 1.03187 54 1PY 1.12551 55 1PZ 1.05131 56 18 H 1S 0.84036 57 19 H 1S 0.84247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948026 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.995775 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.947530 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.298854 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.036169 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 0.837902 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853757 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861022 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.836686 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.604401 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.606974 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349009 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839636 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.332294 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840362 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 S 0.000000 12 O 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 0.842466 Mulliken charges: 1 1 C -0.293884 2 C 0.051974 3 C 0.004225 4 C 0.052470 5 C -0.298854 6 C -0.036169 7 H 0.162098 8 H 0.146243 9 H 0.165224 10 H 0.138978 11 S 1.163314 12 O -0.604401 13 O -0.606974 14 C -0.349009 15 H 0.159521 16 H 0.160364 17 C -0.332294 18 H 0.159638 19 H 0.157534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131786 2 C 0.198217 3 C 0.004225 4 C 0.052470 5 C -0.133630 6 C 0.102809 11 S 1.163314 12 O -0.604401 13 O -0.606974 14 C -0.029123 17 C -0.015121 APT charges: 1 1 C -0.293884 2 C 0.051974 3 C 0.004225 4 C 0.052470 5 C -0.298854 6 C -0.036169 7 H 0.162098 8 H 0.146243 9 H 0.165224 10 H 0.138978 11 S 1.163314 12 O -0.604401 13 O -0.606974 14 C -0.349009 15 H 0.159521 16 H 0.160364 17 C -0.332294 18 H 0.159638 19 H 0.157534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.131786 2 C 0.198217 3 C 0.004225 4 C 0.052470 5 C -0.133630 6 C 0.102809 11 S 1.163314 12 O -0.604401 13 O -0.606974 14 C -0.029123 17 C -0.015121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5712 Y= -0.8930 Z= 1.5511 Tot= 1.8787 N-N= 3.483645188980D+02 E-N=-6.250697126803D+02 KE=-3.454196475091D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172811 -0.922367 2 O -1.107811 -1.003776 3 O -1.080383 -0.967518 4 O -1.014483 -1.024125 5 O -0.990824 -1.005592 6 O -0.901227 -0.912168 7 O -0.844569 -0.860616 8 O -0.770007 -0.776974 9 O -0.741695 -0.630088 10 O -0.717625 -0.717392 11 O -0.632289 -0.629548 12 O -0.606497 -0.580815 13 O -0.597616 -0.614595 14 O -0.581573 -0.480684 15 O -0.542794 -0.391871 16 O -0.538377 -0.438395 17 O -0.526826 -0.519579 18 O -0.522421 -0.455632 19 O -0.509462 -0.530448 20 O -0.489902 -0.486062 21 O -0.473390 -0.396415 22 O -0.452690 -0.441256 23 O -0.440486 -0.373844 24 O -0.433299 -0.344799 25 O -0.427011 -0.390190 26 O -0.401842 -0.394978 27 O -0.374710 -0.362921 28 O -0.346543 -0.272889 29 O -0.312247 -0.345443 30 V -0.031256 -0.286411 31 V -0.011748 -0.172051 32 V 0.023314 -0.101248 33 V 0.029926 -0.277671 34 V 0.043095 -0.253675 35 V 0.087298 -0.231737 36 V 0.106681 -0.040835 37 V 0.136799 -0.221160 38 V 0.138481 -0.223368 39 V 0.152480 -0.240464 40 V 0.165350 -0.189257 41 V 0.178998 -0.210284 42 V 0.191046 -0.241234 43 V 0.196926 -0.217849 44 V 0.207638 -0.198011 45 V 0.212418 -0.241056 46 V 0.213873 -0.222319 47 V 0.216012 -0.232294 48 V 0.219780 -0.230702 49 V 0.224011 -0.240958 50 V 0.226743 -0.235986 51 V 0.227533 -0.242272 52 V 0.237835 -0.249691 53 V 0.289262 -0.064099 54 V 0.298520 -0.127109 55 V 0.303331 -0.102489 56 V 0.311242 -0.108208 57 V 0.339805 -0.047498 Total kinetic energy from orbitals=-3.454196475091D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.632 17.350 120.526 24.912 4.831 70.081 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 0.000001292 -0.000004904 -0.000000909 2 6 0.009277467 -0.002650368 -0.003694533 3 6 -0.000010471 -0.000009542 -0.000015749 4 6 -0.000011305 -0.000015864 -0.000020467 5 6 0.004449915 0.000112827 -0.006126056 6 6 -0.000016240 0.000013588 0.000008693 7 1 0.000003720 -0.000001886 -0.000001702 8 1 -0.000005096 0.000000757 0.000001903 9 1 -0.000009057 0.000003535 0.000014264 10 1 -0.000003190 -0.000001289 -0.000000529 11 16 -0.004381142 -0.000135727 0.006092253 12 8 -0.000022390 0.000030038 0.000014294 13 8 -0.009278310 0.002658857 0.003721872 14 6 -0.000000686 -0.000005425 0.000007142 15 1 0.000000398 -0.000000852 -0.000000616 16 1 0.000000361 -0.000001240 -0.000002489 17 6 0.000002934 0.000008175 0.000000323 18 1 -0.000002032 0.000002556 0.000002485 19 1 0.000003831 -0.000003235 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.009278310 RMS 0.002396744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020408933 RMS 0.003517539 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01454 0.00160 0.00595 0.01039 0.01185 Eigenvalues --- 0.01683 0.01810 0.01928 0.01997 0.02097 Eigenvalues --- 0.02303 0.02835 0.03309 0.03921 0.04439 Eigenvalues --- 0.04522 0.06515 0.07867 0.08100 0.08540 Eigenvalues --- 0.08596 0.10180 0.10485 0.10688 0.10808 Eigenvalues --- 0.10938 0.13662 0.14285 0.14912 0.15580 Eigenvalues --- 0.17925 0.18620 0.26035 0.26387 0.26849 Eigenvalues --- 0.26898 0.27293 0.27932 0.27987 0.28053 Eigenvalues --- 0.32520 0.37033 0.37505 0.39379 0.46081 Eigenvalues --- 0.50331 0.58402 0.61109 0.72987 0.75578 Eigenvalues --- 0.77299 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D11 1 0.75775 0.22489 -0.21885 0.21731 -0.19473 D30 D37 D4 D12 R15 1 0.19280 -0.18573 0.17381 -0.16590 -0.11289 RFO step: Lambda0=7.815164380D-03 Lambda=-2.76290591D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.05453563 RMS(Int)= 0.00831854 Iteration 2 RMS(Cart)= 0.01187990 RMS(Int)= 0.00074200 Iteration 3 RMS(Cart)= 0.00002639 RMS(Int)= 0.00074182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59110 0.00116 0.00000 0.03145 0.03140 2.62250 R2 2.70472 0.00100 0.00000 -0.03098 -0.03096 2.67375 R3 2.05140 0.00000 0.00000 -0.00182 -0.00182 2.04958 R4 2.80313 0.00070 0.00000 0.00866 0.00863 2.81177 R5 2.06173 0.00000 0.00000 -0.00026 -0.00026 2.06147 R6 3.87778 0.01646 0.00000 -0.27156 -0.27156 3.60622 R7 2.80993 0.00138 0.00000 0.00019 0.00017 2.81011 R8 2.53423 0.00001 0.00000 -0.00186 -0.00186 2.53237 R9 2.79437 0.00052 0.00000 0.00103 0.00105 2.79542 R10 2.53594 -0.00001 0.00000 -0.00123 -0.00123 2.53471 R11 2.58854 -0.00016 0.00000 0.02412 0.02418 2.61272 R12 2.06232 0.00000 0.00000 -0.00183 -0.00183 2.06049 R13 2.06013 0.00000 0.00000 0.00050 0.00050 2.06063 R14 2.68454 0.00004 0.00000 0.00817 0.00817 2.69271 R15 2.73212 -0.00082 0.00000 0.03495 0.03495 2.76707 R16 2.04110 0.00000 0.00000 -0.00090 -0.00090 2.04019 R17 2.04136 0.00000 0.00000 -0.00047 -0.00047 2.04089 R18 2.04261 0.00000 0.00000 0.00112 0.00112 2.04373 R19 2.04182 0.00000 0.00000 0.00019 0.00019 2.04201 A1 2.07159 0.00180 0.00000 -0.01118 -0.01299 2.05859 A2 2.12114 -0.00115 0.00000 -0.00968 -0.00888 2.11226 A3 2.07978 -0.00037 0.00000 0.01765 0.01839 2.09818 A4 2.11144 -0.00265 0.00000 -0.02771 -0.03133 2.08011 A5 2.11802 0.00081 0.00000 -0.00023 -0.00099 2.11703 A6 1.63716 0.00530 0.00000 0.03924 0.04038 1.67754 A7 2.03794 0.00135 0.00000 0.00983 0.00885 2.04679 A8 1.56800 0.00438 0.00000 0.06963 0.07054 1.63855 A9 1.67177 -0.00736 0.00000 -0.01439 -0.01486 1.65691 A10 2.02062 0.00100 0.00000 -0.00807 -0.00966 2.01096 A11 2.10393 -0.00045 0.00000 0.00140 0.00219 2.10613 A12 2.15852 -0.00057 0.00000 0.00669 0.00748 2.16600 A13 2.02015 0.00073 0.00000 -0.00919 -0.01074 2.00941 A14 2.15168 -0.00037 0.00000 0.00175 0.00252 2.15420 A15 2.11109 -0.00039 0.00000 0.00747 0.00825 2.11933 A16 2.10881 -0.00092 0.00000 -0.02115 -0.02415 2.08467 A17 2.02797 0.00051 0.00000 0.00191 0.00102 2.02898 A18 2.11134 0.00061 0.00000 -0.00561 -0.00638 2.10496 A19 2.09421 0.00032 0.00000 -0.00457 -0.00620 2.08800 A20 2.06738 -0.00014 0.00000 0.01243 0.01322 2.08060 A21 2.11463 -0.00001 0.00000 -0.00918 -0.00840 2.10623 A22 2.32231 -0.00001 0.00000 -0.03307 -0.03307 2.28924 A23 2.07934 0.02041 0.00000 0.03140 0.03140 2.11073 A24 2.15792 0.00000 0.00000 0.00068 0.00068 2.15860 A25 2.15329 0.00000 0.00000 -0.00122 -0.00122 2.15207 A26 1.97195 0.00000 0.00000 0.00054 0.00054 1.97248 A27 2.15659 0.00000 0.00000 -0.00240 -0.00240 2.15418 A28 2.15364 0.00000 0.00000 0.00185 0.00185 2.15548 A29 1.97296 0.00000 0.00000 0.00056 0.00056 1.97352 D1 -0.41945 -0.00024 0.00000 -0.13041 -0.12966 -0.54911 D2 2.91825 0.00261 0.00000 -0.02017 -0.02036 2.89790 D3 1.18799 0.00785 0.00000 -0.02775 -0.02804 1.15995 D4 2.87999 -0.00228 0.00000 -0.10844 -0.10784 2.77216 D5 -0.06549 0.00056 0.00000 0.00180 0.00147 -0.06402 D6 -1.79575 0.00581 0.00000 -0.00578 -0.00621 -1.80196 D7 0.00815 0.00098 0.00000 0.02228 0.02234 0.03049 D8 -3.00833 -0.00052 0.00000 0.03469 0.03483 -2.97350 D9 2.99570 0.00290 0.00000 -0.00160 -0.00178 2.99392 D10 -0.02078 0.00140 0.00000 0.01081 0.01070 -0.01008 D11 0.41110 0.00033 0.00000 0.11275 0.11190 0.52299 D12 -2.71521 0.00175 0.00000 0.11174 0.11099 -2.60421 D13 -2.91796 -0.00243 0.00000 0.00653 0.00611 -2.91185 D14 0.23892 -0.00101 0.00000 0.00551 0.00520 0.24413 D15 -1.23544 -0.00838 0.00000 0.02624 0.02674 -1.20870 D16 1.92144 -0.00696 0.00000 0.02522 0.02584 1.94727 D17 -1.09028 0.00042 0.00000 -0.05526 -0.05601 -1.14629 D18 1.02227 -0.00171 0.00000 -0.07632 -0.07559 0.94668 D19 3.06248 -0.00021 0.00000 -0.05931 -0.05928 3.00319 D20 -0.01524 -0.00143 0.00000 0.00610 0.00600 -0.00924 D21 -3.13198 -0.00006 0.00000 0.00439 0.00445 -3.12753 D22 3.11054 -0.00289 0.00000 0.00710 0.00688 3.11741 D23 -0.00620 -0.00153 0.00000 0.00539 0.00533 -0.00088 D24 3.12023 -0.00076 0.00000 -0.00109 -0.00116 3.11907 D25 -0.02438 -0.00076 0.00000 0.00106 0.00099 -0.02339 D26 -0.00482 0.00076 0.00000 -0.00206 -0.00199 -0.00681 D27 3.13375 0.00076 0.00000 0.00010 0.00017 3.13392 D28 -0.37904 0.00172 0.00000 -0.11132 -0.11097 -0.49001 D29 3.04132 0.00084 0.00000 -0.01415 -0.01401 3.02731 D30 2.73833 0.00039 0.00000 -0.10973 -0.10954 2.62879 D31 -0.12450 -0.00049 0.00000 -0.01256 -0.01257 -0.13708 D32 -0.00644 -0.00071 0.00000 -0.00225 -0.00234 -0.00878 D33 -3.13934 -0.00071 0.00000 -0.00145 -0.00155 -3.14089 D34 -3.12193 0.00071 0.00000 -0.00381 -0.00372 -3.12565 D35 0.02836 0.00071 0.00000 -0.00302 -0.00292 0.02543 D36 0.39830 -0.00154 0.00000 0.10199 0.10162 0.49991 D37 -2.87186 -0.00001 0.00000 0.09082 0.09052 -2.78133 D38 -3.03539 -0.00065 0.00000 0.00119 0.00136 -3.03403 D39 -0.02236 0.00088 0.00000 -0.00997 -0.00973 -0.03210 D40 -1.93248 -0.00003 0.00000 0.11128 0.11128 -1.82121 Item Value Threshold Converged? Maximum Force 0.020409 0.000450 NO RMS Force 0.003518 0.000300 NO Maximum Displacement 0.189568 0.001800 NO RMS Displacement 0.056441 0.001200 NO Predicted change in Energy= 3.035915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581817 -2.023331 -0.548563 2 6 0 1.009707 -1.308274 0.561168 3 6 0 1.407372 0.116127 0.397269 4 6 0 0.706232 0.848577 -0.690491 5 6 0 -0.274153 0.048208 -1.456321 6 6 0 -0.094245 -1.317757 -1.571801 7 1 0 0.609471 -3.107514 -0.559666 8 1 0 1.329349 -1.814758 1.472939 9 1 0 -0.877882 0.592042 -2.183406 10 1 0 -0.577199 -1.876681 -2.373930 11 16 0 -1.627658 -0.007853 0.451500 12 8 0 -1.998988 1.353804 0.647460 13 8 0 -0.732617 -0.881866 1.212478 14 6 0 0.948334 2.132993 -0.991784 15 1 0 1.665389 2.746156 -0.466949 16 1 0 0.437455 2.663233 -1.781867 17 6 0 2.347626 0.658170 1.183342 18 1 0 2.684828 1.681500 1.089961 19 1 0 2.846207 0.118611 1.975781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387768 0.000000 3 C 2.480609 1.487923 0.000000 4 C 2.878103 2.512120 1.487044 0.000000 5 C 2.418261 2.749291 2.503584 1.479270 0.000000 6 C 1.414889 2.401740 2.861487 2.471937 1.382593 7 H 1.084592 2.157249 3.456042 3.959436 3.397553 8 H 2.165359 1.090883 2.211667 3.487414 3.823928 9 H 3.412273 3.834954 3.479765 2.191808 1.090365 10 H 2.167207 3.384694 3.948334 3.450824 2.153843 11 S 3.153420 2.942587 3.038045 2.735811 2.339851 12 O 4.415435 4.018252 3.632867 3.059997 3.017537 13 O 2.476277 1.908330 2.498020 2.947203 2.863166 14 C 4.195927 3.775942 2.491572 1.341311 2.461015 15 H 4.891707 4.233833 2.780377 2.137934 3.466930 16 H 4.848275 4.646520 3.489573 2.134554 2.729601 17 C 3.648017 2.458461 1.340075 2.498335 3.770093 18 H 4.564339 3.467621 2.135910 2.789016 4.231638 19 H 4.010947 2.722107 2.135874 3.495905 4.639066 6 7 8 9 10 6 C 0.000000 7 H 2.173216 0.000000 8 H 3.397657 2.514145 0.000000 9 H 2.153016 4.305283 4.902389 0.000000 10 H 1.090436 2.492928 4.293851 2.494253 0.000000 11 S 2.856738 3.954125 3.612774 2.804420 3.546694 12 O 3.961111 5.307030 4.668943 3.138624 4.646107 13 O 2.889590 3.145665 2.278120 3.704799 3.725068 14 C 3.651173 5.269199 4.669557 2.670123 4.507223 15 H 4.564252 5.948866 4.967698 3.748955 5.480547 16 H 4.021830 5.901262 5.607285 2.486198 4.689444 17 C 4.178257 4.498848 2.690005 4.662968 5.256829 18 H 4.878910 5.473849 3.769325 4.959310 5.941381 19 H 4.826464 4.673261 2.508311 5.602840 5.883951 11 12 13 14 15 11 S 0.000000 12 O 1.424919 0.000000 13 O 1.464269 2.630810 0.000000 14 C 3.647194 3.461352 4.095575 0.000000 15 H 4.390019 4.075317 4.661914 1.079624 0.000000 16 H 4.048126 3.681370 4.785697 1.079993 1.801030 17 C 4.096592 4.434426 3.443901 2.977296 2.747470 18 H 4.675370 4.716071 4.273731 2.748257 2.143995 19 H 4.728096 5.173592 3.793622 4.057844 3.776937 16 17 18 19 16 H 0.000000 17 C 4.057277 0.000000 18 H 3.776491 1.081494 0.000000 19 H 5.137812 1.080586 1.803702 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 -0.425189 -2.056063 0.559295 2 6 0 -0.892364 -1.383684 -0.561221 3 6 0 -1.406180 0.004751 -0.412365 4 6 0 -0.783196 0.797094 0.680971 5 6 0 0.246758 0.082551 1.466378 6 6 0 0.175960 -1.292868 1.587917 7 1 0 -0.365397 -3.138862 0.576926 8 1 0 -1.156076 -1.919061 -1.474375 9 1 0 0.793410 0.677157 2.198848 10 1 0 0.690118 -1.806770 2.400688 11 16 0 1.629426 0.126171 -0.420744 12 8 0 1.892579 1.512349 -0.619883 13 8 0 0.819620 -0.821247 -1.189313 14 6 0 -1.132780 2.059287 0.970408 15 1 0 -1.888872 2.609769 0.431072 16 1 0 -0.678530 2.633167 1.764577 17 6 0 -2.374976 0.464954 -1.215763 18 1 0 -2.795077 1.458156 -1.133951 19 1 0 -2.816180 -0.117231 -2.012045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927340 1.0999152 0.9372221 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 349.5796463988 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999163 0.006377 0.005058 -0.040082 Ang= 4.69 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) = 0.970250195081E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0003 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 -0.003411278 -0.001817261 -0.004313599 2 6 0.002636881 0.001755708 0.001702388 3 6 0.000541792 0.001033054 0.000801401 4 6 0.000093608 0.000166165 0.000213291 5 6 0.000098028 0.003505725 -0.000946917 6 6 0.000631362 -0.004156335 0.001902935 7 1 0.000157672 -0.000000690 -0.000322086 8 1 0.000782325 -0.000398496 0.000178433 9 1 -0.000071266 0.000027265 -0.000019947 10 1 0.000253329 -0.000034108 -0.000037760 11 16 -0.001935357 0.001425138 -0.002735042 12 8 -0.000085934 0.000334605 -0.000157441 13 8 0.000575416 -0.001746450 0.003663518 14 6 -0.000062117 -0.000051401 0.000192035 15 1 -0.000049118 0.000006139 0.000020998 16 1 0.000018010 -0.000023549 0.000006280 17 6 -0.000144856 -0.000036416 -0.000155818 18 1 -0.000028630 0.000011600 0.000015004 19 1 0.000000133 -0.000000693 -0.000007672 ------------------------------------------------------------------- Cartesian Forces: Max 0.004313599 RMS 0.001416441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004397868 RMS 0.000871751 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.03431 0.00164 0.00706 0.01058 0.01270 Eigenvalues --- 0.01687 0.01809 0.01928 0.01996 0.02116 Eigenvalues --- 0.02311 0.02833 0.03308 0.03987 0.04439 Eigenvalues --- 0.04528 0.06508 0.07859 0.08117 0.08540 Eigenvalues --- 0.08596 0.10168 0.10462 0.10687 0.10804 Eigenvalues --- 0.10919 0.13625 0.14283 0.14912 0.15564 Eigenvalues --- 0.17921 0.18593 0.26034 0.26387 0.26849 Eigenvalues --- 0.26898 0.27291 0.27932 0.27982 0.28053 Eigenvalues --- 0.32512 0.36992 0.37469 0.39375 0.46073 Eigenvalues --- 0.50332 0.58337 0.61062 0.72989 0.75578 Eigenvalues --- 0.77299 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 -0.76348 -0.21518 0.20842 -0.19961 0.18402 D30 D11 D4 D12 R15 1 -0.18101 0.17665 -0.16965 0.15119 0.14248 RFO step: Lambda0=1.316818238D-06 Lambda=-2.88875596D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01713769 RMS(Int)= 0.00021187 Iteration 2 RMS(Cart)= 0.00038551 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62250 0.00440 0.00000 0.01024 0.01025 2.63275 R2 2.67375 -0.00183 0.00000 -0.01025 -0.01024 2.66351 R3 2.04958 0.00001 0.00000 -0.00063 -0.00063 2.04895 R4 2.81177 0.00092 0.00000 0.00062 0.00062 2.81238 R5 2.06147 0.00056 0.00000 0.00175 0.00175 2.06322 R6 3.60622 0.00159 0.00000 -0.00063 -0.00063 3.60559 R7 2.81011 0.00016 0.00000 0.00000 0.00000 2.81010 R8 2.53237 -0.00022 0.00000 -0.00045 -0.00045 2.53193 R9 2.79542 0.00048 0.00000 0.00052 0.00052 2.79593 R10 2.53471 -0.00013 0.00000 -0.00009 -0.00009 2.53462 R11 2.61272 0.00358 0.00000 0.00914 0.00914 2.62186 R12 2.06049 0.00007 0.00000 0.00007 0.00007 2.06056 R13 2.06063 -0.00007 0.00000 0.00007 0.00007 2.06070 R14 2.69271 0.00032 0.00000 0.00302 0.00302 2.69573 R15 2.76707 0.00379 0.00000 0.01327 0.01327 2.78034 R16 2.04019 -0.00002 0.00000 -0.00010 -0.00010 2.04009 R17 2.04089 -0.00002 0.00000 0.00007 0.00007 2.04097 R18 2.04373 0.00000 0.00000 0.00015 0.00015 2.04388 R19 2.04201 -0.00001 0.00000 0.00003 0.00003 2.04204 A1 2.05859 -0.00056 0.00000 -0.00170 -0.00171 2.05688 A2 2.11226 0.00050 0.00000 -0.00042 -0.00048 2.11178 A3 2.09818 0.00011 0.00000 0.00462 0.00457 2.10275 A4 2.08011 0.00031 0.00000 0.00231 0.00230 2.08241 A5 2.11703 0.00014 0.00000 -0.00477 -0.00481 2.11222 A6 1.67754 -0.00085 0.00000 0.00240 0.00241 1.67995 A7 2.04679 -0.00041 0.00000 -0.00126 -0.00129 2.04550 A8 1.63855 0.00024 0.00000 -0.00176 -0.00176 1.63679 A9 1.65691 0.00050 0.00000 0.01177 0.01179 1.66869 A10 2.01096 -0.00001 0.00000 -0.00190 -0.00191 2.00905 A11 2.10613 0.00010 0.00000 0.00084 0.00084 2.10697 A12 2.16600 -0.00008 0.00000 0.00103 0.00103 2.16703 A13 2.00941 0.00025 0.00000 0.00084 0.00083 2.01024 A14 2.15420 -0.00024 0.00000 -0.00099 -0.00099 2.15321 A15 2.11933 -0.00001 0.00000 0.00023 0.00024 2.11957 A16 2.08467 0.00017 0.00000 0.00098 0.00098 2.08565 A17 2.02898 -0.00002 0.00000 0.00000 0.00000 2.02898 A18 2.10496 -0.00001 0.00000 -0.00247 -0.00247 2.10248 A19 2.08800 0.00028 0.00000 0.00124 0.00124 2.08924 A20 2.08060 -0.00021 0.00000 0.00349 0.00347 2.08407 A21 2.10623 -0.00001 0.00000 -0.00356 -0.00358 2.10265 A22 2.28924 0.00044 0.00000 -0.00921 -0.00921 2.28003 A23 2.11073 -0.00256 0.00000 -0.01182 -0.01182 2.09891 A24 2.15860 0.00001 0.00000 0.00019 0.00019 2.15879 A25 2.15207 -0.00001 0.00000 -0.00026 -0.00026 2.15181 A26 1.97248 0.00000 0.00000 0.00006 0.00005 1.97254 A27 2.15418 -0.00001 0.00000 -0.00041 -0.00041 2.15377 A28 2.15548 0.00000 0.00000 0.00031 0.00031 2.15580 A29 1.97352 0.00001 0.00000 0.00009 0.00009 1.97361 D1 -0.54911 0.00043 0.00000 0.00230 0.00230 -0.54681 D2 2.89790 0.00036 0.00000 0.01660 0.01657 2.91447 D3 1.15995 0.00028 0.00000 0.00208 0.00208 1.16204 D4 2.77216 0.00008 0.00000 -0.01385 -0.01384 2.75832 D5 -0.06402 0.00001 0.00000 0.00044 0.00044 -0.06358 D6 -1.80196 -0.00007 0.00000 -0.01407 -0.01406 -1.81602 D7 0.03049 0.00006 0.00000 -0.00441 -0.00441 0.02609 D8 -2.97350 -0.00035 0.00000 -0.01371 -0.01373 -2.98723 D9 2.99392 0.00045 0.00000 0.01108 0.01111 3.00503 D10 -0.01008 0.00004 0.00000 0.00178 0.00179 -0.00829 D11 0.52299 -0.00040 0.00000 0.00415 0.00416 0.52716 D12 -2.60421 -0.00035 0.00000 0.00636 0.00637 -2.59784 D13 -2.91185 -0.00024 0.00000 -0.01022 -0.01022 -2.92207 D14 0.24413 -0.00019 0.00000 -0.00801 -0.00801 0.23612 D15 -1.20870 0.00039 0.00000 0.00202 0.00203 -1.20668 D16 1.94727 0.00044 0.00000 0.00423 0.00423 1.95151 D17 -1.14629 0.00068 0.00000 0.03631 0.03632 -1.10998 D18 0.94668 0.00091 0.00000 0.03870 0.03870 0.98538 D19 3.00319 0.00059 0.00000 0.03863 0.03861 3.04181 D20 -0.00924 0.00008 0.00000 -0.00813 -0.00813 -0.01737 D21 -3.12753 0.00004 0.00000 -0.01194 -0.01193 -3.13946 D22 3.11741 0.00003 0.00000 -0.01043 -0.01043 3.10699 D23 -0.00088 -0.00001 0.00000 -0.01424 -0.01423 -0.01511 D24 3.11907 0.00000 0.00000 -0.00038 -0.00038 3.11868 D25 -0.02339 -0.00002 0.00000 -0.00175 -0.00175 -0.02514 D26 -0.00681 0.00006 0.00000 0.00206 0.00206 -0.00475 D27 3.13392 0.00003 0.00000 0.00069 0.00070 3.13462 D28 -0.49001 0.00038 0.00000 0.00747 0.00748 -0.48254 D29 3.02731 0.00000 0.00000 0.01216 0.01216 3.03947 D30 2.62879 0.00041 0.00000 0.01118 0.01118 2.63997 D31 -0.13708 0.00003 0.00000 0.01586 0.01587 -0.12121 D32 -0.00878 -0.00002 0.00000 -0.00097 -0.00097 -0.00975 D33 -3.14089 0.00001 0.00000 0.00060 0.00060 -3.14029 D34 -3.12565 -0.00006 0.00000 -0.00501 -0.00501 -3.13066 D35 0.02543 -0.00003 0.00000 -0.00344 -0.00344 0.02199 D36 0.49991 -0.00055 0.00000 -0.00103 -0.00102 0.49890 D37 -2.78133 -0.00015 0.00000 0.00898 0.00897 -2.77236 D38 -3.03403 -0.00015 0.00000 -0.00534 -0.00533 -3.03936 D39 -0.03210 0.00025 0.00000 0.00467 0.00467 -0.02743 D40 -1.82121 0.00025 0.00000 -0.01457 -0.01457 -1.83578 Item Value Threshold Converged? Maximum Force 0.004398 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.107184 0.001800 NO RMS Displacement 0.017113 0.001200 NO Predicted change in Energy=-1.449304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570351 -2.025304 -0.543198 2 6 0 1.006987 -1.305566 0.566896 3 6 0 1.411375 0.116930 0.399986 4 6 0 0.705441 0.850659 -0.683800 5 6 0 -0.276495 0.051185 -1.449105 6 6 0 -0.100646 -1.320357 -1.562717 7 1 0 0.605096 -3.108939 -0.555046 8 1 0 1.339214 -1.815780 1.473184 9 1 0 -0.874888 0.594329 -2.181157 10 1 0 -0.579734 -1.874271 -2.370670 11 16 0 -1.632260 -0.021137 0.429442 12 8 0 -2.009058 1.345229 0.590740 13 8 0 -0.728926 -0.866400 1.225817 14 6 0 0.942245 2.137387 -0.979180 15 1 0 1.656806 2.751161 -0.451778 16 1 0 0.427904 2.669375 -1.765889 17 6 0 2.361331 0.654175 1.177238 18 1 0 2.702905 1.675781 1.080017 19 1 0 2.863399 0.112931 1.966338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393191 0.000000 3 C 2.487184 1.488249 0.000000 4 C 2.882566 2.510872 1.487042 0.000000 5 C 2.418600 2.748156 2.504469 1.479544 0.000000 6 C 1.409471 2.400484 2.864298 2.477011 1.387428 7 H 1.084256 2.161578 3.459538 3.962962 3.400431 8 H 2.168144 1.091811 2.211862 3.487714 3.825683 9 H 3.410880 3.834430 3.480978 2.192082 1.090403 10 H 2.164523 3.386798 3.950434 3.452890 2.156065 11 S 3.132764 2.938414 3.046907 2.732065 2.317815 12 O 4.393138 4.015447 3.639295 3.039335 2.972759 13 O 2.482055 1.907994 2.495962 2.941486 2.863890 14 C 4.201950 3.774714 2.490868 1.341266 2.461381 15 H 4.899323 4.232848 2.779372 2.137952 3.467303 16 H 4.853378 4.645146 3.489012 2.134402 2.729734 17 C 3.653371 2.459136 1.339839 2.498808 3.770862 18 H 4.569534 3.468121 2.135535 2.789577 4.232328 19 H 4.015954 2.723387 2.135849 3.496321 4.639828 6 7 8 9 10 6 C 0.000000 7 H 2.170829 0.000000 8 H 3.396371 2.514936 0.000000 9 H 2.155908 4.306830 4.905618 0.000000 10 H 1.090474 2.494939 4.296626 2.493394 0.000000 11 S 2.828871 3.938210 3.624886 2.787048 3.518884 12 O 3.922342 5.290202 4.688455 3.087654 4.601967 13 O 2.894259 3.159125 2.289043 3.709785 3.738019 14 C 3.658433 5.274229 4.668962 2.669785 4.510661 15 H 4.571661 5.954623 4.966216 3.748620 5.484421 16 H 4.029715 5.906475 5.607022 2.485062 4.693166 17 C 4.179409 4.499577 2.689421 4.664280 5.256477 18 H 4.880654 5.474283 3.768983 4.960383 5.940188 19 H 4.826397 4.673088 2.507243 5.604307 5.883347 11 12 13 14 15 11 S 0.000000 12 O 1.426517 0.000000 13 O 1.471290 2.633128 0.000000 14 C 3.643009 3.435455 4.083817 0.000000 15 H 4.390915 4.062271 4.646804 1.079569 0.000000 16 H 4.037649 3.639485 4.773915 1.080032 1.801049 17 C 4.118739 4.463388 3.444444 2.977223 2.747253 18 H 4.700684 4.748816 4.273337 2.748326 2.144099 19 H 4.752996 5.210726 3.796348 4.057750 3.776693 16 17 18 19 16 H 0.000000 17 C 4.057236 0.000000 18 H 3.776512 1.081574 0.000000 19 H 5.137759 1.080600 1.803836 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 -0.383219 -2.048808 0.597072 2 6 0 -0.891319 -1.398193 -0.525210 3 6 0 -1.421396 -0.014380 -0.387498 4 6 0 -0.776692 0.805788 0.672206 5 6 0 0.279121 0.116709 1.446466 6 6 0 0.228819 -1.261986 1.593530 7 1 0 -0.319776 -3.130563 0.634383 8 1 0 -1.182750 -1.957862 -1.416216 9 1 0 0.831357 0.728996 2.159991 10 1 0 0.761974 -1.750911 2.409516 11 16 0 1.621957 0.121977 -0.442722 12 8 0 1.872495 1.512501 -0.639252 13 8 0 0.792873 -0.820157 -1.210640 14 6 0 -1.126654 2.072619 0.939901 15 1 0 -1.897650 2.606626 0.405231 16 1 0 -0.656712 2.667527 1.709126 17 6 0 -2.421744 0.416213 -1.167923 18 1 0 -2.853543 1.404880 -1.091177 19 1 0 -2.878646 -0.186862 -1.939440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3003909 1.1018187 0.9359816 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 349.7018947668 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.007868 -0.009218 -0.004175 Ang= 1.47 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) = 0.953860650458E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0003 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 -0.001139743 -0.000394323 -0.001509320 2 6 -0.000095495 0.001127952 0.001419787 3 6 0.000122048 0.000179715 -0.000049973 4 6 0.000295751 -0.000004082 -0.000078318 5 6 -0.000713015 0.000923658 0.000563858 6 6 0.000555314 -0.001734895 0.000149936 7 1 -0.000017931 -0.000045525 0.000006429 8 1 -0.000024985 -0.000064883 0.000020744 9 1 0.000070438 0.000050391 -0.000162272 10 1 0.000051133 -0.000039066 -0.000028306 11 16 -0.000381320 0.001296195 -0.001552069 12 8 -0.000391561 0.000306671 0.000295671 13 8 0.001857986 -0.001665760 0.000750287 14 6 -0.000069022 0.000009832 0.000083676 15 1 -0.000014913 0.000012805 0.000016250 16 1 -0.000007756 0.000002004 -0.000000902 17 6 -0.000091225 0.000029096 0.000059069 18 1 -0.000014948 0.000011173 0.000020543 19 1 0.000009243 -0.000000959 -0.000005090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857986 RMS 0.000643794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075443 RMS 0.000394275 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.04710 0.00217 0.01016 0.01097 0.01155 Eigenvalues --- 0.01688 0.01850 0.01919 0.01959 0.02081 Eigenvalues --- 0.02289 0.02886 0.03592 0.04405 0.04450 Eigenvalues --- 0.04615 0.06618 0.07854 0.08137 0.08540 Eigenvalues --- 0.08596 0.10159 0.10459 0.10688 0.10805 Eigenvalues --- 0.10917 0.13625 0.14275 0.14911 0.15585 Eigenvalues --- 0.17922 0.18749 0.26035 0.26379 0.26849 Eigenvalues --- 0.26897 0.27286 0.27932 0.27983 0.28052 Eigenvalues --- 0.31454 0.36962 0.37450 0.39365 0.46037 Eigenvalues --- 0.50333 0.58316 0.61050 0.72841 0.75576 Eigenvalues --- 0.77275 Eigenvectors required to have negative eigenvalues: R6 D37 D36 D4 R15 1 0.75511 -0.19097 -0.19044 0.18578 -0.17367 D11 D28 D1 D12 R2 1 -0.17092 0.16761 0.16329 -0.14885 0.13766 RFO step: Lambda0=6.586601447D-05 Lambda=-7.18295875D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00939547 RMS(Int)= 0.00005015 Iteration 2 RMS(Cart)= 0.00005778 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00153 0.00000 -0.00136 -0.00136 2.63139 R2 2.66351 -0.00091 0.00000 0.00172 0.00172 2.66524 R3 2.04895 0.00004 0.00000 0.00032 0.00032 2.04926 R4 2.81238 0.00003 0.00000 -0.00110 -0.00110 2.81128 R5 2.06322 0.00004 0.00000 -0.00016 -0.00016 2.06307 R6 3.60559 -0.00118 0.00000 0.02388 0.02388 3.62946 R7 2.81010 0.00004 0.00000 -0.00003 -0.00003 2.81007 R8 2.53193 -0.00001 0.00000 0.00023 0.00023 2.53216 R9 2.79593 0.00038 0.00000 -0.00024 -0.00024 2.79570 R10 2.53462 -0.00001 0.00000 0.00026 0.00026 2.53489 R11 2.62186 0.00121 0.00000 -0.00112 -0.00112 2.62074 R12 2.06056 0.00010 0.00000 0.00002 0.00002 2.06059 R13 2.06070 0.00002 0.00000 -0.00013 -0.00013 2.06056 R14 2.69573 0.00043 0.00000 -0.00080 -0.00080 2.69492 R15 2.78034 0.00208 0.00000 -0.00094 -0.00094 2.77939 R16 2.04009 0.00001 0.00000 0.00009 0.00009 2.04018 R17 2.04097 0.00001 0.00000 0.00002 0.00002 2.04099 R18 2.04388 0.00000 0.00000 -0.00006 -0.00006 2.04382 R19 2.04204 0.00000 0.00000 0.00004 0.00004 2.04208 A1 2.05688 0.00008 0.00000 0.00211 0.00208 2.05896 A2 2.11178 0.00000 0.00000 -0.00028 -0.00026 2.11151 A3 2.10275 -0.00007 0.00000 -0.00124 -0.00123 2.10152 A4 2.08241 0.00022 0.00000 0.00370 0.00366 2.08607 A5 2.11222 -0.00030 0.00000 -0.00075 -0.00077 2.11145 A6 1.67995 -0.00006 0.00000 -0.00752 -0.00751 1.67244 A7 2.04550 0.00013 0.00000 0.00027 0.00026 2.04577 A8 1.63679 -0.00040 0.00000 -0.00285 -0.00283 1.63396 A9 1.66869 0.00027 0.00000 0.00020 0.00019 1.66889 A10 2.00905 -0.00026 0.00000 0.00122 0.00119 2.01025 A11 2.10697 0.00014 0.00000 -0.00039 -0.00038 2.10659 A12 2.16703 0.00012 0.00000 -0.00079 -0.00078 2.16625 A13 2.01024 0.00015 0.00000 0.00154 0.00151 2.01175 A14 2.15321 -0.00008 0.00000 -0.00072 -0.00071 2.15251 A15 2.11957 -0.00007 0.00000 -0.00076 -0.00075 2.11882 A16 2.08565 0.00013 0.00000 0.00319 0.00316 2.08881 A17 2.02898 -0.00008 0.00000 -0.00002 -0.00002 2.02896 A18 2.10248 -0.00008 0.00000 -0.00034 -0.00034 2.10214 A19 2.08924 -0.00028 0.00000 0.00052 0.00049 2.08973 A20 2.08407 0.00011 0.00000 -0.00075 -0.00074 2.08333 A21 2.10265 0.00016 0.00000 0.00045 0.00046 2.10310 A22 2.28003 -0.00008 0.00000 0.00243 0.00243 2.28246 A23 2.09891 -0.00064 0.00000 -0.00379 -0.00379 2.09512 A24 2.15879 0.00001 0.00000 0.00003 0.00003 2.15882 A25 2.15181 -0.00001 0.00000 0.00018 0.00018 2.15199 A26 1.97254 0.00000 0.00000 -0.00020 -0.00020 1.97234 A27 2.15377 0.00000 0.00000 0.00030 0.00030 2.15407 A28 2.15580 0.00000 0.00000 -0.00022 -0.00022 2.15558 A29 1.97361 -0.00001 0.00000 -0.00008 -0.00008 1.97353 D1 -0.54681 0.00011 0.00000 0.01598 0.01599 -0.53082 D2 2.91447 -0.00013 0.00000 0.00431 0.00432 2.91879 D3 1.16204 -0.00035 0.00000 0.00899 0.00899 1.17102 D4 2.75832 0.00012 0.00000 0.01198 0.01199 2.77031 D5 -0.06358 -0.00012 0.00000 0.00031 0.00031 -0.06327 D6 -1.81602 -0.00033 0.00000 0.00499 0.00498 -1.81104 D7 0.02609 -0.00022 0.00000 -0.00507 -0.00507 0.02102 D8 -2.98723 -0.00011 0.00000 -0.00695 -0.00695 -2.99417 D9 3.00503 -0.00023 0.00000 -0.00100 -0.00100 3.00403 D10 -0.00829 -0.00012 0.00000 -0.00287 -0.00288 -0.01116 D11 0.52716 -0.00008 0.00000 -0.01155 -0.01156 0.51560 D12 -2.59784 -0.00017 0.00000 -0.01360 -0.01361 -2.61145 D13 -2.92207 0.00007 0.00000 -0.00053 -0.00053 -2.92260 D14 0.23612 -0.00002 0.00000 -0.00259 -0.00259 0.23353 D15 -1.20668 0.00018 0.00000 -0.00178 -0.00177 -1.20845 D16 1.95151 0.00009 0.00000 -0.00383 -0.00383 1.94768 D17 -1.10998 -0.00061 0.00000 -0.01539 -0.01539 -1.12537 D18 0.98538 -0.00046 0.00000 -0.01315 -0.01315 0.97223 D19 3.04181 -0.00035 0.00000 -0.01327 -0.01327 3.02854 D20 -0.01737 0.00000 0.00000 -0.00300 -0.00300 -0.02036 D21 -3.13946 -0.00010 0.00000 -0.00687 -0.00687 3.13686 D22 3.10699 0.00009 0.00000 -0.00086 -0.00086 3.10613 D23 -0.01511 0.00000 0.00000 -0.00473 -0.00473 -0.01984 D24 3.11868 0.00007 0.00000 0.00151 0.00151 3.12019 D25 -0.02514 0.00006 0.00000 0.00164 0.00164 -0.02350 D26 -0.00475 -0.00003 0.00000 -0.00076 -0.00076 -0.00550 D27 3.13462 -0.00004 0.00000 -0.00063 -0.00063 3.13399 D28 -0.48254 -0.00009 0.00000 0.01364 0.01364 -0.46889 D29 3.03947 0.00001 0.00000 0.00594 0.00594 3.04541 D30 2.63997 0.00000 0.00000 0.01742 0.01743 2.65740 D31 -0.12121 0.00011 0.00000 0.00973 0.00973 -0.11148 D32 -0.00975 0.00003 0.00000 0.00189 0.00188 -0.00787 D33 -3.14029 0.00006 0.00000 0.00122 0.00122 -3.13907 D34 -3.13066 -0.00007 0.00000 -0.00224 -0.00224 -3.13290 D35 0.02199 -0.00005 0.00000 -0.00291 -0.00291 0.01908 D36 0.49890 0.00010 0.00000 -0.01014 -0.01014 0.48875 D37 -2.77236 -0.00002 0.00000 -0.00833 -0.00834 -2.78070 D38 -3.03936 -0.00001 0.00000 -0.00200 -0.00200 -3.04136 D39 -0.02743 -0.00013 0.00000 -0.00019 -0.00019 -0.02762 D40 -1.83578 -0.00079 0.00000 -0.01613 -0.01613 -1.85191 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.040951 0.001800 NO RMS Displacement 0.009379 0.001200 NO Predicted change in Energy=-3.006589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567135 -2.028851 -0.541987 2 6 0 1.013598 -1.308030 0.562577 3 6 0 1.413945 0.115065 0.396224 4 6 0 0.708463 0.848103 -0.688303 5 6 0 -0.267850 0.047934 -1.459811 6 6 0 -0.099629 -1.324561 -1.565989 7 1 0 0.594118 -3.112915 -0.549156 8 1 0 1.346197 -1.817550 1.469018 9 1 0 -0.861284 0.590461 -2.196361 10 1 0 -0.579683 -1.880228 -2.372066 11 16 0 -1.626781 -0.007254 0.432844 12 8 0 -2.011547 1.354159 0.612411 13 8 0 -0.733744 -0.865660 1.225845 14 6 0 0.938266 2.137842 -0.976622 15 1 0 1.647072 2.753563 -0.443653 16 1 0 0.423959 2.670413 -1.762973 17 6 0 2.359632 0.655386 1.176753 18 1 0 2.697842 1.678263 1.081502 19 1 0 2.861338 0.115248 1.966869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392470 0.000000 3 C 2.488714 1.487666 0.000000 4 C 2.884137 2.511317 1.487026 0.000000 5 C 2.419222 2.751508 2.505554 1.479419 0.000000 6 C 1.410382 2.402152 2.865956 2.478672 1.386837 7 H 1.084423 2.160908 3.462039 3.965110 3.400477 8 H 2.166962 1.091727 2.211442 3.488042 3.829257 9 H 3.411470 3.838122 3.481976 2.191968 1.090415 10 H 2.164826 3.387932 3.952110 3.455165 2.155750 11 S 3.138537 2.946260 3.043406 2.727998 2.330640 12 O 4.407606 4.030041 3.649121 3.057189 3.006794 13 O 2.484054 1.920630 2.502530 2.946338 2.874797 14 C 4.205707 3.774763 2.490502 1.341404 2.460874 15 H 4.903816 4.232059 2.778743 2.138135 3.466977 16 H 4.857405 4.645844 3.488840 2.134637 2.729084 17 C 3.656807 2.458459 1.339962 2.498386 3.771488 18 H 4.573655 3.467550 2.135787 2.789086 4.232206 19 H 4.019314 2.722480 2.135854 3.495981 4.640957 6 7 8 9 10 6 C 0.000000 7 H 2.171046 0.000000 8 H 3.397751 2.513288 0.000000 9 H 2.155179 4.306561 4.909836 0.000000 10 H 1.090403 2.494058 4.297309 2.492885 0.000000 11 S 2.839511 3.942314 3.631725 2.802850 3.531567 12 O 3.946695 5.300328 4.697654 3.129783 4.628023 13 O 2.899487 3.156580 2.300300 3.721297 3.741396 14 C 3.662351 5.279357 4.668263 2.668433 4.516229 15 H 4.576210 5.961158 4.964263 3.747379 5.490832 16 H 4.033952 5.911784 5.606969 2.483118 4.699641 17 C 4.182199 4.505096 2.688472 4.664377 5.259565 18 H 4.883851 5.480883 3.768000 4.959342 5.944086 19 H 4.829229 4.678857 2.505836 5.605018 5.886332 11 12 13 14 15 11 S 0.000000 12 O 1.426091 0.000000 13 O 1.470792 2.633758 0.000000 14 C 3.628705 3.441015 4.082585 0.000000 15 H 4.371325 4.056981 4.642659 1.079617 0.000000 16 H 4.024556 3.647830 4.772538 1.080043 1.800979 17 C 4.109013 4.462507 3.447458 2.975731 2.745142 18 H 4.686587 4.743779 4.274127 2.746487 2.141608 19 H 4.744624 5.207155 3.799462 4.056257 3.774356 16 17 18 19 16 H 0.000000 17 C 4.055756 0.000000 18 H 3.774380 1.081544 0.000000 19 H 5.136283 1.080620 1.803780 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 -0.418957 -2.054470 0.568094 2 6 0 -0.917782 -1.380205 -0.543441 3 6 0 -1.419999 0.011908 -0.391955 4 6 0 -0.768208 0.806134 0.683043 5 6 0 0.264430 0.087419 1.461366 6 6 0 0.196230 -1.292392 1.582964 7 1 0 -0.367307 -3.137493 0.587239 8 1 0 -1.213658 -1.922522 -1.443562 9 1 0 0.817862 0.679662 2.190726 10 1 0 0.716239 -1.802830 2.394150 11 16 0 1.621551 0.109793 -0.433260 12 8 0 1.906443 1.493424 -0.628551 13 8 0 0.792126 -0.819811 -1.214999 14 6 0 -1.090523 2.078960 0.957616 15 1 0 -1.842711 2.635755 0.419316 16 1 0 -0.615229 2.656096 1.737041 17 6 0 -2.403275 0.473593 -1.176502 18 1 0 -2.814602 1.470277 -1.091835 19 1 0 -2.865456 -0.110217 -1.959633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954022 1.1002581 0.9349358 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 349.4605079282 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.006231 0.002516 0.008204 Ang= -1.22 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) = 0.953851169771E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0003 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 0.000255783 0.000067438 0.000312047 2 6 0.000474873 -0.000343401 -0.000383553 3 6 -0.000170829 -0.000060947 -0.000005027 4 6 -0.000092842 -0.000063326 0.000036099 5 6 0.000331514 -0.000012059 -0.000117655 6 6 -0.000171198 0.000387472 -0.000143341 7 1 -0.000090893 -0.000011481 0.000046099 8 1 -0.000089102 0.000048656 0.000008443 9 1 -0.000056471 -0.000016782 0.000078050 10 1 -0.000066701 -0.000020887 0.000045058 11 16 -0.000249635 -0.000280191 0.000332940 12 8 0.000205459 -0.000115689 -0.000189817 13 8 -0.000276405 0.000375821 -0.000043362 14 6 0.000006989 0.000024004 -0.000019255 15 1 0.000006667 -0.000002785 -0.000009271 16 1 0.000002013 0.000001910 0.000004101 17 6 -0.000025522 0.000023199 0.000049541 18 1 0.000006065 -0.000000287 -0.000004271 19 1 0.000000236 -0.000000664 0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474873 RMS 0.000169296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472456 RMS 0.000117101 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.05805 0.00324 0.00908 0.01087 0.01221 Eigenvalues --- 0.01688 0.01848 0.01934 0.02038 0.02086 Eigenvalues --- 0.02474 0.02911 0.03655 0.04428 0.04507 Eigenvalues --- 0.04878 0.06656 0.07858 0.08392 0.08545 Eigenvalues --- 0.08596 0.10157 0.10466 0.10688 0.10806 Eigenvalues --- 0.10921 0.13635 0.14266 0.14912 0.15589 Eigenvalues --- 0.17926 0.18805 0.26035 0.26390 0.26849 Eigenvalues --- 0.26897 0.27288 0.27932 0.27984 0.28052 Eigenvalues --- 0.31791 0.36966 0.37455 0.39363 0.46032 Eigenvalues --- 0.50334 0.58351 0.61046 0.72897 0.75577 Eigenvalues --- 0.77283 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D4 D37 1 0.74986 -0.19913 0.19515 0.19272 -0.19125 D1 D11 R15 D30 D12 1 0.19093 -0.17788 -0.16883 0.16596 -0.16464 RFO step: Lambda0=5.198087327D-06 Lambda=-1.10129765D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373764 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 -0.00029 0.00000 0.00096 0.00096 2.63234 R2 2.66524 0.00033 0.00000 -0.00089 -0.00089 2.66435 R3 2.04926 0.00001 0.00000 -0.00002 -0.00002 2.04924 R4 2.81128 -0.00003 0.00000 0.00017 0.00017 2.81145 R5 2.06307 -0.00004 0.00000 0.00000 0.00000 2.06306 R6 3.62946 0.00032 0.00000 -0.00811 -0.00811 3.62136 R7 2.81007 -0.00007 0.00000 -0.00010 -0.00011 2.80997 R8 2.53216 0.00002 0.00000 0.00000 0.00000 2.53216 R9 2.79570 -0.00020 0.00000 -0.00011 -0.00011 2.79559 R10 2.53489 0.00003 0.00000 -0.00002 -0.00002 2.53486 R11 2.62074 -0.00014 0.00000 0.00086 0.00086 2.62160 R12 2.06059 -0.00003 0.00000 0.00007 0.00007 2.06066 R13 2.06056 0.00001 0.00000 0.00005 0.00005 2.06061 R14 2.69492 -0.00019 0.00000 0.00041 0.00041 2.69533 R15 2.77939 -0.00028 0.00000 0.00154 0.00154 2.78094 R16 2.04018 0.00000 0.00000 -0.00003 -0.00003 2.04015 R17 2.04099 0.00000 0.00000 -0.00001 -0.00001 2.04098 R18 2.04382 0.00000 0.00000 0.00002 0.00002 2.04384 R19 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 A1 2.05896 -0.00010 0.00000 -0.00038 -0.00039 2.05858 A2 2.11151 0.00003 0.00000 -0.00036 -0.00036 2.11116 A3 2.10152 0.00006 0.00000 0.00047 0.00047 2.10199 A4 2.08607 -0.00001 0.00000 0.00009 0.00009 2.08616 A5 2.11145 0.00014 0.00000 -0.00017 -0.00017 2.11128 A6 1.67244 -0.00013 0.00000 0.00151 0.00151 1.67395 A7 2.04577 -0.00011 0.00000 0.00009 0.00009 2.04586 A8 1.63396 0.00008 0.00000 -0.00117 -0.00117 1.63279 A9 1.66889 -0.00005 0.00000 -0.00044 -0.00044 1.66844 A10 2.01025 0.00014 0.00000 -0.00036 -0.00036 2.00988 A11 2.10659 -0.00007 0.00000 0.00014 0.00014 2.10673 A12 2.16625 -0.00006 0.00000 0.00025 0.00025 2.16650 A13 2.01175 -0.00006 0.00000 -0.00028 -0.00028 2.01147 A14 2.15251 0.00004 0.00000 0.00016 0.00016 2.15266 A15 2.11882 0.00003 0.00000 0.00013 0.00013 2.11895 A16 2.08881 0.00004 0.00000 -0.00045 -0.00045 2.08835 A17 2.02896 0.00001 0.00000 -0.00007 -0.00007 2.02889 A18 2.10214 -0.00001 0.00000 -0.00026 -0.00026 2.10188 A19 2.08973 0.00005 0.00000 -0.00038 -0.00038 2.08935 A20 2.08333 -0.00004 0.00000 0.00032 0.00032 2.08365 A21 2.10310 -0.00001 0.00000 -0.00008 -0.00008 2.10302 A22 2.28246 0.00012 0.00000 -0.00130 -0.00130 2.28116 A23 2.09512 0.00002 0.00000 0.00160 0.00160 2.09673 A24 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A25 2.15199 0.00000 0.00000 -0.00005 -0.00005 2.15194 A26 1.97234 0.00000 0.00000 0.00004 0.00004 1.97238 A27 2.15407 0.00000 0.00000 -0.00008 -0.00008 2.15399 A28 2.15558 0.00000 0.00000 0.00005 0.00005 2.15563 A29 1.97353 0.00000 0.00000 0.00003 0.00003 1.97356 D1 -0.53082 0.00007 0.00000 -0.00149 -0.00149 -0.53231 D2 2.91879 -0.00002 0.00000 -0.00157 -0.00157 2.91722 D3 1.17102 0.00009 0.00000 -0.00195 -0.00195 1.16907 D4 2.77031 0.00010 0.00000 0.00035 0.00035 2.77066 D5 -0.06327 0.00002 0.00000 0.00028 0.00028 -0.06299 D6 -1.81104 0.00012 0.00000 -0.00011 -0.00011 -1.81114 D7 0.02102 0.00007 0.00000 0.00033 0.00033 0.02135 D8 -2.99417 0.00007 0.00000 0.00165 0.00165 -2.99253 D9 3.00403 0.00003 0.00000 -0.00158 -0.00158 3.00244 D10 -0.01116 0.00003 0.00000 -0.00026 -0.00026 -0.01143 D11 0.51560 -0.00007 0.00000 -0.00042 -0.00042 0.51518 D12 -2.61145 -0.00007 0.00000 -0.00223 -0.00223 -2.61369 D13 -2.92260 0.00006 0.00000 -0.00039 -0.00039 -2.92299 D14 0.23353 0.00005 0.00000 -0.00220 -0.00220 0.23133 D15 -1.20845 0.00004 0.00000 -0.00150 -0.00150 -1.20995 D16 1.94768 0.00003 0.00000 -0.00331 -0.00331 1.94437 D17 -1.12537 0.00034 0.00000 0.00819 0.00819 -1.11718 D18 0.97223 0.00033 0.00000 0.00830 0.00830 0.98053 D19 3.02854 0.00023 0.00000 0.00817 0.00817 3.03670 D20 -0.02036 0.00005 0.00000 0.00319 0.00319 -0.01717 D21 3.13686 0.00004 0.00000 0.00242 0.00242 3.13928 D22 3.10613 0.00006 0.00000 0.00508 0.00508 3.11120 D23 -0.01984 0.00004 0.00000 0.00431 0.00431 -0.01553 D24 3.12019 0.00000 0.00000 0.00136 0.00136 3.12156 D25 -0.02350 0.00000 0.00000 0.00141 0.00141 -0.02209 D26 -0.00550 -0.00001 0.00000 -0.00062 -0.00062 -0.00612 D27 3.13399 -0.00001 0.00000 -0.00057 -0.00057 3.13341 D28 -0.46889 0.00004 0.00000 -0.00442 -0.00442 -0.47331 D29 3.04541 -0.00006 0.00000 -0.00216 -0.00216 3.04325 D30 2.65740 0.00006 0.00000 -0.00366 -0.00366 2.65374 D31 -0.11148 -0.00005 0.00000 -0.00141 -0.00141 -0.11288 D32 -0.00787 0.00002 0.00000 0.00071 0.00071 -0.00715 D33 -3.13907 0.00001 0.00000 0.00066 0.00066 -3.13841 D34 -3.13290 0.00000 0.00000 -0.00010 -0.00010 -3.13300 D35 0.01908 -0.00001 0.00000 -0.00016 -0.00016 0.01893 D36 0.48875 -0.00008 0.00000 0.00262 0.00262 0.49138 D37 -2.78070 -0.00008 0.00000 0.00132 0.00132 -2.77938 D38 -3.04136 0.00003 0.00000 0.00031 0.00031 -3.04105 D39 -0.02762 0.00003 0.00000 -0.00099 -0.00099 -0.02862 D40 -1.85191 0.00047 0.00000 0.00566 0.00566 -1.84625 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.018904 0.001800 NO RMS Displacement 0.003741 0.001200 NO Predicted change in Energy=-2.907205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567006 -2.028360 -0.543072 2 6 0 1.014098 -1.307881 0.562098 3 6 0 1.414456 0.115390 0.396472 4 6 0 0.708733 0.848507 -0.687766 5 6 0 -0.270396 0.049109 -1.456387 6 6 0 -0.101501 -1.323579 -1.564950 7 1 0 0.593813 -3.112417 -0.550353 8 1 0 1.346956 -1.818055 1.468075 9 1 0 -0.865523 0.592159 -2.191237 10 1 0 -0.583451 -1.878396 -2.370517 11 16 0 -1.627063 -0.012988 0.431742 12 8 0 -2.008465 1.350741 0.602408 13 8 0 -0.727857 -0.864654 1.226553 14 6 0 0.939985 2.137617 -0.977681 15 1 0 1.650812 2.752687 -0.446691 16 1 0 0.424948 2.670245 -1.763513 17 6 0 2.358638 0.656054 1.178583 18 1 0 2.695783 1.679410 1.084568 19 1 0 2.860074 0.115800 1.968786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392976 0.000000 3 C 2.489293 1.487757 0.000000 4 C 2.883988 2.511060 1.486970 0.000000 5 C 2.418939 2.750569 2.505236 1.479361 0.000000 6 C 1.409912 2.401903 2.866345 2.478686 1.387293 7 H 1.084412 2.161142 3.462466 3.964972 3.400441 8 H 2.167317 1.091726 2.211582 3.487912 3.828133 9 H 3.411116 3.837184 3.481646 2.191899 1.090452 10 H 2.164624 3.387903 3.952600 3.455053 2.156134 11 S 3.134633 2.944397 3.044432 2.729728 2.325818 12 O 4.400397 4.025640 3.644845 3.049582 2.992284 13 O 2.482429 1.916339 2.497804 2.943353 2.870958 14 C 4.205159 3.774636 2.490547 1.341393 2.460904 15 H 4.903298 4.232171 2.778871 2.138114 3.466967 16 H 4.856598 4.645541 3.488832 2.134594 2.729136 17 C 3.657885 2.458635 1.339961 2.498497 3.771375 18 H 4.574764 3.467701 2.135751 2.789254 4.232322 19 H 4.020574 2.722732 2.135880 3.496055 4.640701 6 7 8 9 10 6 C 0.000000 7 H 2.170901 0.000000 8 H 3.397319 2.513295 0.000000 9 H 2.155462 4.306512 4.908641 0.000000 10 H 1.090430 2.494345 4.297081 2.493060 0.000000 11 S 2.834037 3.937417 3.630019 2.797529 3.524419 12 O 3.935217 5.293437 4.695689 3.112268 4.614788 13 O 2.897485 3.155414 2.296117 3.717869 3.739979 14 C 3.661892 5.278760 4.668478 2.668524 4.515442 15 H 4.575701 5.960489 4.964911 3.747434 5.489988 16 H 4.033262 5.910960 5.606968 2.483285 4.698452 17 C 4.183085 4.506129 2.688591 4.664225 5.260746 18 H 4.884945 5.482048 3.768113 4.959427 5.945501 19 H 4.830117 4.680106 2.506000 5.604711 5.887635 11 12 13 14 15 11 S 0.000000 12 O 1.426307 0.000000 13 O 1.471609 2.633911 0.000000 14 C 3.633361 3.436453 4.080928 0.000000 15 H 4.377793 4.056645 4.641440 1.079599 0.000000 16 H 4.028602 3.641451 4.771264 1.080040 1.800988 17 C 4.109892 4.459390 3.441120 2.976085 2.745616 18 H 4.688006 4.740301 4.267755 2.746935 2.142112 19 H 4.744839 5.205261 3.792815 4.056619 3.774920 16 17 18 19 16 H 0.000000 17 C 4.056113 0.000000 18 H 3.774919 1.081556 0.000000 19 H 5.136641 1.080617 1.803804 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 -0.398533 -2.054065 0.578787 2 6 0 -0.908077 -1.389234 -0.534202 3 6 0 -1.421669 -0.000683 -0.387336 4 6 0 -0.772294 0.803758 0.681432 5 6 0 0.272247 0.098190 1.455781 6 6 0 0.215734 -1.281835 1.585857 7 1 0 -0.337331 -3.136491 0.602405 8 1 0 -1.203003 -1.938554 -1.430379 9 1 0 0.825054 0.698884 2.178730 10 1 0 0.745096 -1.783351 2.396595 11 16 0 1.620032 0.117148 -0.439620 12 8 0 1.888765 1.504500 -0.632981 13 8 0 0.788869 -0.816659 -1.216026 14 6 0 -1.105841 2.074211 0.953519 15 1 0 -1.866835 2.621459 0.417849 16 1 0 -0.631759 2.658815 1.728097 17 6 0 -2.410471 0.449655 -1.171532 18 1 0 -2.828995 1.443670 -1.090695 19 1 0 -2.870400 -0.141516 -1.950451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967159 1.1016334 0.9359349 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 349.5712060903 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002017 -0.001785 -0.004002 Ang= 0.55 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) = 0.953578011934E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0003 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 -0.000008261 -0.000012185 -0.000149341 2 6 -0.000082726 0.000094555 0.000129515 3 6 0.000029271 -0.000009238 -0.000033275 4 6 -0.000004176 0.000032668 0.000030946 5 6 -0.000071144 0.000032224 0.000042975 6 6 0.000063056 -0.000132570 0.000011276 7 1 -0.000005104 -0.000002138 -0.000004059 8 1 0.000007256 0.000001763 0.000005846 9 1 -0.000009310 0.000008709 0.000006132 10 1 -0.000005937 -0.000004004 0.000004638 11 16 0.000024096 0.000120648 -0.000118871 12 8 -0.000037135 0.000030825 0.000028107 13 8 0.000084889 -0.000159201 0.000063458 14 6 0.000026079 -0.000010631 -0.000022325 15 1 0.000001087 0.000000092 -0.000000667 16 1 -0.000002625 0.000000408 0.000001420 17 6 -0.000009431 0.000006997 0.000003616 18 1 -0.000000453 0.000000995 0.000000958 19 1 0.000000567 0.000000082 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159201 RMS 0.000052919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144652 RMS 0.000035243 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.05725 0.00135 0.01021 0.01086 0.01237 Eigenvalues --- 0.01689 0.01845 0.01931 0.02022 0.02094 Eigenvalues --- 0.02417 0.02897 0.03881 0.04429 0.04537 Eigenvalues --- 0.05286 0.06638 0.07858 0.08526 0.08596 Eigenvalues --- 0.08647 0.10154 0.10465 0.10689 0.10806 Eigenvalues --- 0.10921 0.13633 0.14292 0.14911 0.15587 Eigenvalues --- 0.17931 0.18986 0.26034 0.26399 0.26849 Eigenvalues --- 0.26897 0.27288 0.27932 0.27985 0.28052 Eigenvalues --- 0.31941 0.36961 0.37449 0.39361 0.46019 Eigenvalues --- 0.50333 0.58374 0.61046 0.72947 0.75577 Eigenvalues --- 0.77292 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D37 D1 1 -0.74861 -0.20076 0.19927 0.18811 -0.18240 D4 R15 D30 D11 D12 1 -0.18110 0.17282 -0.16682 0.16433 0.14203 RFO step: Lambda0=3.743135973D-07 Lambda=-1.34007709D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00516815 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 0.00011 0.00000 -0.00023 -0.00022 2.63212 R2 2.66435 -0.00009 0.00000 0.00013 0.00014 2.66448 R3 2.04924 0.00000 0.00000 0.00005 0.00005 2.04929 R4 2.81145 0.00000 0.00000 -0.00007 -0.00007 2.81138 R5 2.06306 0.00001 0.00000 0.00003 0.00003 2.06309 R6 3.62136 -0.00008 0.00000 0.00344 0.00344 3.62480 R7 2.80997 0.00000 0.00000 0.00008 0.00007 2.81004 R8 2.53216 0.00000 0.00000 0.00002 0.00002 2.53218 R9 2.79559 0.00004 0.00000 0.00007 0.00007 2.79566 R10 2.53486 0.00000 0.00000 -0.00003 -0.00003 2.53483 R11 2.62160 0.00008 0.00000 -0.00019 -0.00019 2.62142 R12 2.06066 0.00001 0.00000 -0.00003 -0.00003 2.06063 R13 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R14 2.69533 0.00004 0.00000 0.00000 0.00000 2.69533 R15 2.78094 0.00014 0.00000 -0.00031 -0.00031 2.78063 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R18 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 R19 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 A1 2.05858 0.00001 0.00000 0.00022 0.00022 2.05880 A2 2.11116 0.00000 0.00000 -0.00001 -0.00001 2.11115 A3 2.10199 -0.00002 0.00000 -0.00026 -0.00026 2.10174 A4 2.08616 0.00000 0.00000 0.00032 0.00032 2.08648 A5 2.11128 -0.00002 0.00000 -0.00026 -0.00026 2.11102 A6 1.67395 0.00002 0.00000 0.00027 0.00027 1.67422 A7 2.04586 0.00002 0.00000 -0.00003 -0.00003 2.04583 A8 1.63279 -0.00004 0.00000 -0.00112 -0.00112 1.63167 A9 1.66844 0.00003 0.00000 0.00071 0.00071 1.66916 A10 2.00988 -0.00002 0.00000 0.00003 0.00002 2.00991 A11 2.10673 0.00002 0.00000 0.00014 0.00014 2.10687 A12 2.16650 0.00000 0.00000 -0.00016 -0.00015 2.16634 A13 2.01147 0.00001 0.00000 0.00006 0.00005 2.01152 A14 2.15266 0.00000 0.00000 0.00009 0.00009 2.15275 A15 2.11895 0.00000 0.00000 -0.00016 -0.00016 2.11879 A16 2.08835 0.00000 0.00000 -0.00065 -0.00066 2.08770 A17 2.02889 -0.00001 0.00000 0.00014 0.00014 2.02904 A18 2.10188 0.00000 0.00000 0.00035 0.00035 2.10223 A19 2.08935 -0.00002 0.00000 -0.00015 -0.00015 2.08920 A20 2.08365 0.00001 0.00000 0.00000 0.00000 2.08365 A21 2.10302 0.00001 0.00000 0.00014 0.00014 2.10316 A22 2.28116 -0.00001 0.00000 -0.00014 -0.00014 2.28102 A23 2.09673 -0.00012 0.00000 -0.00142 -0.00142 2.09531 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15882 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A26 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A27 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A28 2.15563 0.00000 0.00000 -0.00003 -0.00003 2.15560 A29 1.97356 0.00000 0.00000 0.00002 0.00002 1.97358 D1 -0.53231 -0.00003 0.00000 -0.00001 -0.00001 -0.53232 D2 2.91722 -0.00002 0.00000 -0.00013 -0.00013 2.91709 D3 1.16907 -0.00006 0.00000 -0.00109 -0.00109 1.16798 D4 2.77066 0.00000 0.00000 0.00035 0.00035 2.77101 D5 -0.06299 0.00000 0.00000 0.00023 0.00023 -0.06276 D6 -1.81114 -0.00003 0.00000 -0.00073 -0.00073 -1.81187 D7 0.02135 -0.00001 0.00000 0.00179 0.00179 0.02314 D8 -2.99253 0.00001 0.00000 0.00187 0.00186 -2.99066 D9 3.00244 -0.00003 0.00000 0.00145 0.00145 3.00390 D10 -0.01143 -0.00001 0.00000 0.00153 0.00153 -0.00990 D11 0.51518 0.00002 0.00000 -0.00431 -0.00431 0.51088 D12 -2.61369 0.00001 0.00000 -0.00513 -0.00513 -2.61882 D13 -2.92299 0.00001 0.00000 -0.00423 -0.00423 -2.92723 D14 0.23133 0.00000 0.00000 -0.00506 -0.00506 0.22627 D15 -1.20995 0.00002 0.00000 -0.00402 -0.00402 -1.21397 D16 1.94437 0.00001 0.00000 -0.00484 -0.00484 1.93953 D17 -1.11718 -0.00008 0.00000 -0.00227 -0.00227 -1.11945 D18 0.98053 -0.00008 0.00000 -0.00208 -0.00208 0.97844 D19 3.03670 -0.00006 0.00000 -0.00218 -0.00218 3.03452 D20 -0.01717 0.00000 0.00000 0.00633 0.00633 -0.01085 D21 3.13928 0.00000 0.00000 0.00786 0.00786 -3.13604 D22 3.11120 0.00001 0.00000 0.00719 0.00719 3.11839 D23 -0.01553 0.00001 0.00000 0.00872 0.00872 -0.00681 D24 3.12156 0.00001 0.00000 0.00093 0.00093 3.12248 D25 -0.02209 0.00001 0.00000 0.00082 0.00082 -0.02127 D26 -0.00612 0.00000 0.00000 0.00002 0.00002 -0.00610 D27 3.13341 0.00000 0.00000 -0.00008 -0.00008 3.13333 D28 -0.47331 -0.00003 0.00000 -0.00480 -0.00480 -0.47811 D29 3.04325 -0.00001 0.00000 -0.00444 -0.00444 3.03881 D30 2.65374 -0.00003 0.00000 -0.00630 -0.00630 2.64744 D31 -0.11288 -0.00002 0.00000 -0.00594 -0.00594 -0.11883 D32 -0.00715 0.00000 0.00000 -0.00034 -0.00034 -0.00749 D33 -3.13841 0.00000 0.00000 -0.00040 -0.00040 -3.13881 D34 -3.13300 0.00000 0.00000 0.00129 0.00129 -3.13171 D35 0.01893 0.00000 0.00000 0.00123 0.00123 0.02016 D36 0.49138 0.00003 0.00000 0.00051 0.00051 0.49189 D37 -2.77938 0.00001 0.00000 0.00043 0.00043 -2.77895 D38 -3.04105 0.00001 0.00000 0.00008 0.00008 -3.04097 D39 -0.02862 -0.00001 0.00000 -0.00001 -0.00001 -0.02863 D40 -1.84625 -0.00007 0.00000 0.00006 0.00006 -1.84619 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.014833 0.001800 NO RMS Displacement 0.005169 0.001200 NO Predicted change in Energy=-4.828860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568386 -2.027883 -0.545609 2 6 0 1.015790 -1.308595 0.560060 3 6 0 1.413374 0.115689 0.396810 4 6 0 0.708924 0.848253 -0.688684 5 6 0 -0.272465 0.049634 -1.455305 6 6 0 -0.103043 -1.322764 -1.565435 7 1 0 0.596878 -3.111910 -0.554707 8 1 0 1.350804 -1.820008 1.464560 9 1 0 -0.869652 0.593272 -2.188023 10 1 0 -0.586603 -1.877314 -2.370213 11 16 0 -1.625611 -0.012902 0.435187 12 8 0 -2.006123 1.350576 0.609813 13 8 0 -0.727398 -0.867342 1.227838 14 6 0 0.944256 2.135708 -0.982565 15 1 0 1.657617 2.749925 -0.453992 16 1 0 0.430364 2.667746 -1.769536 17 6 0 2.353543 0.658192 1.182497 18 1 0 2.687934 1.682666 1.090795 19 1 0 2.854072 0.118445 1.973629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392857 0.000000 3 C 2.489390 1.487720 0.000000 4 C 2.883121 2.511081 1.487010 0.000000 5 C 2.418813 2.750652 2.505344 1.479400 0.000000 6 C 1.409984 2.402024 2.866893 2.478165 1.387195 7 H 1.084440 2.161050 3.462579 3.964013 3.400323 8 H 2.167065 1.091740 2.211545 3.488279 3.828338 9 H 3.411148 3.837180 3.481617 2.192016 1.090436 10 H 2.164682 3.387861 3.953275 3.454655 2.156123 11 S 3.136198 2.944727 3.041947 2.730335 2.325699 12 O 4.401942 4.025621 3.641878 3.051213 2.993783 13 O 2.484156 1.918160 2.497972 2.946073 2.871771 14 C 4.203296 3.774657 2.490627 1.341375 2.460812 15 H 4.901252 4.232238 2.778978 2.138096 3.466903 16 H 4.854481 4.645539 3.488891 2.134571 2.728960 17 C 3.658980 2.458711 1.339974 2.498442 3.771506 18 H 4.575858 3.467764 2.135774 2.789134 4.232420 19 H 4.022144 2.722847 2.135878 3.496025 4.640857 6 7 8 9 10 6 C 0.000000 7 H 2.170830 0.000000 8 H 3.397321 2.512937 0.000000 9 H 2.155574 4.306601 4.908738 0.000000 10 H 1.090423 2.494177 4.296779 2.493412 0.000000 11 S 2.834862 3.939950 3.631017 2.796454 3.525030 12 O 3.937025 5.295801 4.695972 3.113353 4.616802 13 O 2.898207 3.157414 2.298376 3.717760 3.739764 14 C 3.660273 5.276479 4.669196 2.668801 4.513694 15 H 4.574061 5.957888 4.965810 3.747680 5.488148 16 H 4.031173 5.908297 5.607720 2.483670 4.696020 17 C 4.184511 4.507485 2.688219 4.664076 5.262603 18 H 4.886483 5.483443 3.767803 4.959218 5.947656 19 H 4.831830 4.682157 2.505307 5.604545 5.889843 11 12 13 14 15 11 S 0.000000 12 O 1.426308 0.000000 13 O 1.471445 2.633677 0.000000 14 C 3.637411 3.443376 4.086394 0.000000 15 H 4.382173 4.063601 4.647739 1.079600 0.000000 16 H 4.034069 3.651399 4.777187 1.080033 1.800988 17 C 4.103962 4.451297 3.438242 2.976010 2.745498 18 H 4.680966 4.730306 4.264483 2.746722 2.141720 19 H 4.738313 5.196117 3.788787 4.056579 3.774856 16 17 18 19 16 H 0.000000 17 C 4.056035 0.000000 18 H 3.774718 1.081560 0.000000 19 H 5.136592 1.080623 1.803825 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 -0.393608 -2.055852 0.578004 2 6 0 -0.902637 -1.392439 -0.535918 3 6 0 -1.419153 -0.004826 -0.390816 4 6 0 -0.777079 0.799748 0.682310 5 6 0 0.270037 0.097830 1.456573 6 6 0 0.217754 -1.282328 1.585949 7 1 0 -0.330113 -3.138166 0.601971 8 1 0 -1.194972 -1.942876 -1.432275 9 1 0 0.820516 0.700202 2.179879 10 1 0 0.748229 -1.782718 2.396645 11 16 0 1.619712 0.123951 -0.437251 12 8 0 1.882947 1.512209 -0.631677 13 8 0 0.795505 -0.814406 -1.215275 14 6 0 -1.120062 2.066589 0.959371 15 1 0 -1.883997 2.610788 0.424781 16 1 0 -0.651484 2.651100 1.737352 17 6 0 -2.403532 0.445147 -1.180785 18 1 0 -2.823349 1.438785 -1.101978 19 1 0 -2.858152 -0.145969 -1.962864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952258 1.1014784 0.9367188 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 349.5518857469 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000562 0.001077 -0.001869 Ang= -0.26 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) = 0.953565813285E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0003 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 -0.000028921 -0.000020762 0.000042095 2 6 0.000115678 0.000006875 -0.000017419 3 6 -0.000047155 -0.000022211 -0.000020881 4 6 0.000026473 0.000039556 0.000030459 5 6 -0.000009144 0.000043515 -0.000005632 6 6 -0.000004996 -0.000037290 -0.000022906 7 1 -0.000017623 -0.000004855 0.000010653 8 1 -0.000045247 0.000031790 0.000016520 9 1 0.000001853 0.000004019 -0.000011271 10 1 0.000001595 -0.000006057 0.000000933 11 16 -0.000067693 0.000039919 0.000009612 12 8 0.000006594 0.000005030 -0.000009843 13 8 0.000068529 -0.000080253 -0.000030054 14 6 -0.000007018 -0.000000284 0.000008622 15 1 -0.000000287 0.000000898 0.000000534 16 1 0.000000616 0.000000596 -0.000000289 17 6 0.000005597 -0.000000802 -0.000001915 18 1 0.000001259 0.000000478 -0.000000550 19 1 -0.000000110 -0.000000161 0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115678 RMS 0.000029520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085768 RMS 0.000019300 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.05109 0.00183 0.01000 0.01072 0.01226 Eigenvalues --- 0.01692 0.01845 0.01930 0.02012 0.02087 Eigenvalues --- 0.02394 0.02889 0.03849 0.04431 0.04535 Eigenvalues --- 0.05317 0.06654 0.07854 0.08525 0.08596 Eigenvalues --- 0.08637 0.10156 0.10465 0.10689 0.10806 Eigenvalues --- 0.10921 0.13632 0.14289 0.14909 0.15585 Eigenvalues --- 0.17931 0.18988 0.26034 0.26400 0.26849 Eigenvalues --- 0.26897 0.27285 0.27932 0.27984 0.28052 Eigenvalues --- 0.31877 0.36966 0.37439 0.39354 0.45982 Eigenvalues --- 0.50332 0.58379 0.61056 0.72969 0.75577 Eigenvalues --- 0.77295 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D37 D4 1 -0.75058 -0.19867 0.19853 0.18873 -0.18140 D1 R15 D11 D30 D12 1 -0.18002 0.16711 0.16371 -0.16099 0.14061 RFO step: Lambda0=2.410201032D-10 Lambda=-4.89957681D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160501 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 -0.00001 0.00000 0.00006 0.00006 2.63218 R2 2.66448 0.00003 0.00000 0.00000 0.00000 2.66448 R3 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04928 R4 2.81138 -0.00001 0.00000 -0.00003 -0.00003 2.81135 R5 2.06309 -0.00002 0.00000 -0.00004 -0.00004 2.06305 R6 3.62480 -0.00003 0.00000 -0.00110 -0.00110 3.62370 R7 2.81004 -0.00001 0.00000 -0.00007 -0.00007 2.80997 R8 2.53218 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79566 0.00002 0.00000 0.00002 0.00002 2.79568 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62142 0.00007 0.00000 0.00012 0.00012 2.62154 R12 2.06063 0.00001 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.69533 0.00000 0.00000 0.00002 0.00002 2.69536 R15 2.78063 0.00006 0.00000 0.00019 0.00019 2.78082 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.05880 -0.00001 0.00000 -0.00011 -0.00011 2.05869 A2 2.11115 0.00000 0.00000 0.00002 0.00002 2.11117 A3 2.10174 0.00001 0.00000 0.00008 0.00008 2.10182 A4 2.08648 0.00001 0.00000 -0.00001 -0.00001 2.08647 A5 2.11102 0.00001 0.00000 0.00024 0.00024 2.11127 A6 1.67422 -0.00004 0.00000 -0.00077 -0.00077 1.67344 A7 2.04583 -0.00002 0.00000 -0.00005 -0.00005 2.04578 A8 1.63167 0.00003 0.00000 0.00075 0.00075 1.63242 A9 1.66916 -0.00002 0.00000 -0.00057 -0.00057 1.66859 A10 2.00991 0.00003 0.00000 0.00012 0.00012 2.01003 A11 2.10687 -0.00002 0.00000 -0.00011 -0.00011 2.10676 A12 2.16634 -0.00002 0.00000 -0.00002 -0.00002 2.16632 A13 2.01152 -0.00002 0.00000 -0.00010 -0.00010 2.01142 A14 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 A15 2.11879 0.00001 0.00000 0.00008 0.00008 2.11887 A16 2.08770 0.00000 0.00000 0.00025 0.00025 2.08795 A17 2.02904 0.00000 0.00000 -0.00007 -0.00007 2.02897 A18 2.10223 0.00000 0.00000 -0.00013 -0.00013 2.10210 A19 2.08920 0.00000 0.00000 0.00009 0.00009 2.08929 A20 2.08365 0.00000 0.00000 -0.00005 -0.00005 2.08360 A21 2.10316 0.00001 0.00000 -0.00005 -0.00005 2.10311 A22 2.28102 0.00001 0.00000 -0.00003 -0.00003 2.28098 A23 2.09531 0.00009 0.00000 0.00060 0.00060 2.09591 A24 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A26 1.97239 0.00000 0.00000 0.00000 0.00000 1.97239 A27 2.15400 0.00000 0.00000 -0.00001 -0.00001 2.15400 A28 2.15560 0.00000 0.00000 0.00002 0.00002 2.15562 A29 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -0.53232 0.00002 0.00000 0.00040 0.00040 -0.53191 D2 2.91709 -0.00001 0.00000 -0.00029 -0.00029 2.91680 D3 1.16798 0.00004 0.00000 0.00082 0.00082 1.16880 D4 2.77101 0.00002 0.00000 0.00047 0.00047 2.77148 D5 -0.06276 -0.00002 0.00000 -0.00023 -0.00023 -0.06299 D6 -1.81187 0.00003 0.00000 0.00088 0.00088 -1.81099 D7 0.02314 -0.00001 0.00000 -0.00083 -0.00083 0.02230 D8 -2.99066 -0.00001 0.00000 -0.00076 -0.00076 -2.99142 D9 3.00390 0.00000 0.00000 -0.00090 -0.00090 3.00300 D10 -0.00990 0.00000 0.00000 -0.00083 -0.00083 -0.01073 D11 0.51088 -0.00001 0.00000 0.00113 0.00113 0.51201 D12 -2.61882 -0.00001 0.00000 0.00125 0.00125 -2.61757 D13 -2.92723 0.00002 0.00000 0.00185 0.00185 -2.92537 D14 0.22627 0.00002 0.00000 0.00197 0.00197 0.22823 D15 -1.21397 0.00001 0.00000 0.00160 0.00160 -1.21237 D16 1.93953 0.00001 0.00000 0.00171 0.00171 1.94124 D17 -1.11945 -0.00001 0.00000 -0.00062 -0.00062 -1.12007 D18 0.97844 0.00000 0.00000 -0.00062 -0.00062 0.97782 D19 3.03452 -0.00001 0.00000 -0.00063 -0.00063 3.03389 D20 -0.01085 0.00000 0.00000 -0.00200 -0.00200 -0.01285 D21 -3.13604 0.00000 0.00000 -0.00240 -0.00240 -3.13844 D22 3.11839 0.00001 0.00000 -0.00213 -0.00213 3.11626 D23 -0.00681 0.00000 0.00000 -0.00252 -0.00252 -0.00933 D24 3.12248 0.00000 0.00000 -0.00020 -0.00020 3.12228 D25 -0.02127 0.00000 0.00000 -0.00014 -0.00014 -0.02141 D26 -0.00610 0.00000 0.00000 -0.00007 -0.00007 -0.00617 D27 3.13333 0.00000 0.00000 -0.00001 -0.00001 3.13332 D28 -0.47811 0.00001 0.00000 0.00165 0.00165 -0.47646 D29 3.03881 0.00000 0.00000 0.00153 0.00153 3.04035 D30 2.64744 0.00002 0.00000 0.00204 0.00204 2.64947 D31 -0.11883 0.00001 0.00000 0.00192 0.00192 -0.11690 D32 -0.00749 0.00000 0.00000 0.00002 0.00002 -0.00747 D33 -3.13881 0.00000 0.00000 0.00009 0.00009 -3.13872 D34 -3.13171 0.00000 0.00000 -0.00040 -0.00040 -3.13210 D35 0.02016 0.00000 0.00000 -0.00033 -0.00033 0.01983 D36 0.49189 -0.00001 0.00000 -0.00015 -0.00015 0.49174 D37 -2.77895 -0.00001 0.00000 -0.00022 -0.00022 -2.77917 D38 -3.04097 0.00000 0.00000 -0.00001 -0.00001 -3.04098 D39 -0.02863 0.00000 0.00000 -0.00008 -0.00008 -0.02871 D40 -1.84619 0.00002 0.00000 0.00162 0.00162 -1.84457 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004301 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-2.448577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567917 -2.028111 -0.544767 2 6 0 1.015431 -1.308364 0.560598 3 6 0 1.413714 0.115618 0.396579 4 6 0 0.708866 0.848413 -0.688450 5 6 0 -0.271754 0.049464 -1.455733 6 6 0 -0.102504 -1.323064 -1.565306 7 1 0 0.595490 -3.112162 -0.553067 8 1 0 1.349447 -1.819138 1.465804 9 1 0 -0.868246 0.592877 -2.189196 10 1 0 -0.585577 -1.877731 -2.370297 11 16 0 -1.626101 -0.012960 0.434139 12 8 0 -2.005748 1.350851 0.608151 13 8 0 -0.727786 -0.867425 1.226835 14 6 0 0.942889 2.136393 -0.981076 15 1 0 1.655414 2.750905 -0.451717 16 1 0 0.428625 2.668610 -1.767684 17 6 0 2.355003 0.657638 1.181269 18 1 0 2.690122 1.681819 1.088928 19 1 0 2.855844 0.117757 1.972111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392888 0.000000 3 C 2.489394 1.487702 0.000000 4 C 2.883557 2.511133 1.486973 0.000000 5 C 2.418931 2.750661 2.505243 1.479412 0.000000 6 C 1.409984 2.401970 2.866656 2.478408 1.387258 7 H 1.084433 2.161085 3.462641 3.964509 3.400411 8 H 2.167223 1.091721 2.211482 3.488120 3.828230 9 H 3.411200 3.837228 3.481573 2.191989 1.090443 10 H 2.164653 3.387853 3.953000 3.454859 2.156152 11 S 3.135730 2.944784 3.042764 2.730245 2.325890 12 O 4.401176 4.025072 3.641878 3.050040 2.993319 13 O 2.482863 1.917577 2.498343 2.945570 2.871380 14 C 4.204053 3.774702 2.490610 1.341376 2.460880 15 H 4.902072 4.232260 2.778986 2.138100 3.466960 16 H 4.855319 4.645596 3.488869 2.134573 2.729061 17 C 3.658706 2.458628 1.339981 2.498402 3.771407 18 H 4.575619 3.467696 2.135778 2.789088 4.232327 19 H 4.021696 2.722740 2.135894 3.495992 4.640759 6 7 8 9 10 6 C 0.000000 7 H 2.170874 0.000000 8 H 3.397333 2.513205 0.000000 9 H 2.155558 4.306594 4.908666 0.000000 10 H 1.090425 2.494206 4.296908 2.493311 0.000000 11 S 2.834695 3.938920 3.630495 2.797010 3.524900 12 O 3.936505 5.294653 4.694862 3.113453 4.616468 13 O 2.897349 3.155623 2.297337 3.717725 3.739024 14 C 3.660876 5.277424 4.668912 2.668746 4.514348 15 H 4.574667 5.958965 4.965460 3.747636 5.488831 16 H 4.031938 5.909354 5.607428 2.483589 4.696910 17 C 4.184040 4.507239 2.688220 4.664071 5.262008 18 H 4.886004 5.483236 3.767777 4.959221 5.947002 19 H 4.831263 4.681677 2.505423 5.604556 5.889130 11 12 13 14 15 11 S 0.000000 12 O 1.426322 0.000000 13 O 1.471546 2.633763 0.000000 14 C 3.636243 3.440520 4.085211 0.000000 15 H 4.380871 4.060489 4.646449 1.079600 0.000000 16 H 4.032461 3.647910 4.775770 1.080035 1.800987 17 C 4.105739 4.452544 3.439692 2.975989 2.745511 18 H 4.683033 4.732005 4.266117 2.746702 2.141764 19 H 4.740282 5.197689 3.790570 4.056550 3.774843 16 17 18 19 16 H 0.000000 17 C 4.056016 0.000000 18 H 3.774700 1.081562 0.000000 19 H 5.136566 1.080622 1.803819 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 -0.393345 -2.055696 0.577984 2 6 0 -0.903212 -1.392112 -0.535492 3 6 0 -1.419842 -0.004629 -0.389750 4 6 0 -0.776274 0.800426 0.682068 5 6 0 0.270510 0.098102 1.456435 6 6 0 0.218076 -1.282112 1.585845 7 1 0 -0.329258 -3.137978 0.601529 8 1 0 -1.195505 -1.942103 -1.432113 9 1 0 0.821090 0.700314 2.179808 10 1 0 0.748572 -1.782502 2.396530 11 16 0 1.619853 0.123264 -0.437874 12 8 0 1.882480 1.511630 -0.632452 13 8 0 0.794623 -0.815175 -1.214904 14 6 0 -1.117377 2.068102 0.957634 15 1 0 -1.880765 2.612682 0.422650 16 1 0 -0.647632 2.652978 1.734637 17 6 0 -2.405789 0.444781 -1.178095 18 1 0 -2.825927 1.438238 -1.098699 19 1 0 -2.861524 -0.146659 -1.959280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955503 1.1017151 0.9365035 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 349.5607883734 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 -0.000307 0.000150 Ang= 0.04 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) = 0.953540830886E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0003 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 -0.000003744 -0.000007394 -0.000046445 2 6 -0.000006662 0.000020767 0.000035905 3 6 -0.000006423 0.000001803 0.000002055 4 6 -0.000000120 0.000003280 0.000004025 5 6 -0.000017090 0.000020184 0.000012745 6 6 0.000014690 -0.000043684 -0.000000412 7 1 -0.000004546 -0.000001550 0.000000636 8 1 -0.000005772 0.000003714 0.000004827 9 1 -0.000001149 0.000002088 -0.000000643 10 1 -0.000001962 -0.000001997 0.000002118 11 16 0.000003688 0.000035325 -0.000039867 12 8 -0.000014196 0.000009937 0.000009512 13 8 0.000040006 -0.000040548 0.000019011 14 6 0.000001273 -0.000000981 -0.000000884 15 1 0.000000123 0.000000166 -0.000000029 16 1 -0.000000472 0.000000175 0.000000319 17 6 0.000002164 -0.000001385 -0.000002911 18 1 0.000000405 -0.000000025 -0.000000249 19 1 -0.000000214 0.000000124 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046445 RMS 0.000015690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049048 RMS 0.000011101 Search for a saddle point. Step number 7 out of a maximum of 98 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 --- -0.05139 0.00138 0.00989 0.01082 0.01241 Eigenvalues --- 0.01692 0.01851 0.01935 0.01999 0.02089 Eigenvalues --- 0.02370 0.02881 0.03931 0.04430 0.04546 Eigenvalues --- 0.05368 0.06651 0.07850 0.08526 0.08596 Eigenvalues --- 0.08649 0.10155 0.10465 0.10689 0.10806 Eigenvalues --- 0.10921 0.13631 0.14308 0.14910 0.15584 Eigenvalues --- 0.17936 0.19091 0.26034 0.26403 0.26849 Eigenvalues --- 0.26897 0.27284 0.27932 0.27985 0.28052 Eigenvalues --- 0.31828 0.36966 0.37435 0.39356 0.45975 Eigenvalues --- 0.50332 0.58396 0.61049 0.72948 0.75577 Eigenvalues --- 0.77292 Eigenvectors required to have negative eigenvalues: R6 D36 D37 D28 D11 1 -0.76020 0.19814 0.18626 -0.18069 0.17428 D1 D4 R15 D12 D30 1 -0.17260 -0.17050 0.17018 0.14889 -0.13703 RFO step: Lambda0=3.583233014D-08 Lambda=-5.99669104D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054687 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00004 0.00000 -0.00004 -0.00004 2.63213 R2 2.66448 -0.00002 0.00000 0.00006 0.00006 2.66455 R3 2.04928 0.00000 0.00000 0.00001 0.00001 2.04930 R4 2.81135 0.00000 0.00000 -0.00002 -0.00002 2.81133 R5 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06304 R6 3.62370 -0.00003 0.00000 0.00067 0.00067 3.62437 R7 2.80997 0.00000 0.00000 0.00001 0.00001 2.80998 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00001 0.00000 -0.00001 -0.00001 2.79567 R10 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R11 2.62154 0.00003 0.00000 -0.00003 -0.00003 2.62151 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.69536 0.00001 0.00000 -0.00003 -0.00003 2.69532 R15 2.78082 0.00005 0.00000 -0.00006 -0.00006 2.78076 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.05869 0.00000 0.00000 0.00003 0.00003 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10182 0.00000 0.00000 -0.00007 -0.00007 2.10174 A4 2.08647 0.00000 0.00000 -0.00005 -0.00005 2.08641 A5 2.11127 -0.00001 0.00000 0.00010 0.00010 2.11137 A6 1.67344 0.00001 0.00000 0.00006 0.00006 1.67350 A7 2.04578 0.00000 0.00000 0.00004 0.00004 2.04583 A8 1.63242 -0.00002 0.00000 -0.00004 -0.00004 1.63238 A9 1.66859 0.00001 0.00000 -0.00033 -0.00033 1.66826 A10 2.01003 -0.00001 0.00000 0.00003 0.00003 2.01006 A11 2.10676 0.00000 0.00000 -0.00002 -0.00002 2.10675 A12 2.16632 0.00000 0.00000 -0.00002 -0.00002 2.16630 A13 2.01142 0.00000 0.00000 0.00002 0.00002 2.01144 A14 2.15277 0.00000 0.00000 -0.00002 -0.00002 2.15276 A15 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A16 2.08795 0.00000 0.00000 0.00009 0.00009 2.08803 A17 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A18 2.10210 0.00000 0.00000 0.00002 0.00002 2.10212 A19 2.08929 -0.00001 0.00000 0.00001 0.00001 2.08930 A20 2.08360 0.00000 0.00000 -0.00005 -0.00005 2.08355 A21 2.10311 0.00001 0.00000 0.00002 0.00002 2.10313 A22 2.28098 0.00000 0.00000 0.00018 0.00018 2.28116 A23 2.09591 -0.00003 0.00000 -0.00012 -0.00012 2.09579 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A26 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A27 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A28 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A29 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 D1 -0.53191 0.00000 0.00000 0.00004 0.00004 -0.53188 D2 2.91680 -0.00001 0.00000 -0.00031 -0.00031 2.91649 D3 1.16880 -0.00002 0.00000 0.00002 0.00002 1.16881 D4 2.77148 0.00001 0.00000 0.00032 0.00032 2.77180 D5 -0.06299 0.00000 0.00000 -0.00004 -0.00004 -0.06302 D6 -1.81099 -0.00001 0.00000 0.00030 0.00030 -1.81070 D7 0.02230 0.00000 0.00000 -0.00005 -0.00005 0.02225 D8 -2.99142 0.00000 0.00000 0.00008 0.00008 -2.99134 D9 3.00300 -0.00001 0.00000 -0.00032 -0.00032 3.00267 D10 -0.01073 0.00000 0.00000 -0.00019 -0.00019 -0.01092 D11 0.51201 0.00000 0.00000 0.00034 0.00034 0.51235 D12 -2.61757 0.00000 0.00000 0.00061 0.00061 -2.61696 D13 -2.92537 0.00001 0.00000 0.00069 0.00069 -2.92469 D14 0.22823 0.00001 0.00000 0.00096 0.00096 0.22919 D15 -1.21237 0.00000 0.00000 0.00030 0.00030 -1.21207 D16 1.94124 0.00000 0.00000 0.00057 0.00057 1.94181 D17 -1.12007 -0.00002 0.00000 -0.00013 -0.00013 -1.12020 D18 0.97782 -0.00002 0.00000 -0.00018 -0.00018 0.97764 D19 3.03389 -0.00002 0.00000 -0.00019 -0.00019 3.03371 D20 -0.01285 0.00000 0.00000 -0.00065 -0.00065 -0.01350 D21 -3.13844 0.00000 0.00000 -0.00066 -0.00066 -3.13911 D22 3.11626 0.00000 0.00000 -0.00093 -0.00093 3.11533 D23 -0.00933 0.00000 0.00000 -0.00095 -0.00095 -0.01028 D24 3.12228 0.00000 0.00000 -0.00022 -0.00022 3.12206 D25 -0.02141 0.00000 0.00000 -0.00022 -0.00022 -0.02163 D26 -0.00617 0.00000 0.00000 0.00007 0.00007 -0.00610 D27 3.13332 0.00000 0.00000 0.00007 0.00007 3.13339 D28 -0.47646 0.00000 0.00000 0.00064 0.00064 -0.47582 D29 3.04035 0.00000 0.00000 0.00028 0.00028 3.04063 D30 2.64947 0.00000 0.00000 0.00066 0.00066 2.65013 D31 -0.11690 0.00000 0.00000 0.00029 0.00029 -0.11661 D32 -0.00747 0.00000 0.00000 -0.00002 -0.00002 -0.00749 D33 -3.13872 0.00000 0.00000 -0.00002 -0.00002 -3.13874 D34 -3.13210 0.00000 0.00000 -0.00004 -0.00004 -3.13214 D35 0.01983 0.00000 0.00000 -0.00004 -0.00004 0.01979 D36 0.49174 0.00000 0.00000 -0.00028 -0.00028 0.49146 D37 -2.77917 0.00000 0.00000 -0.00042 -0.00042 -2.77959 D38 -3.04098 0.00000 0.00000 0.00010 0.00010 -3.04088 D39 -0.02871 -0.00001 0.00000 -0.00004 -0.00004 -0.02874 D40 -1.84457 -0.00003 0.00000 -0.00092 -0.00092 -1.84549 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.206736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,13) 1.9176 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,17) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4263 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(14,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9543 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9609 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4252 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5459 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9667 -DE/DX = 0.0 ! ! A6 A(1,2,13) 95.8812 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2148 -DE/DX = 0.0 ! ! A8 A(3,2,13) 93.5306 -DE/DX = 0.0 ! ! A9 A(8,2,13) 95.6032 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1664 -DE/DX = 0.0 ! ! A11 A(2,3,17) 120.7087 -DE/DX = 0.0 ! ! A12 A(4,3,17) 124.121 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.246 -DE/DX = 0.0 ! ! A14 A(3,4,14) 123.3449 -DE/DX = 0.0 ! ! A15 A(5,4,14) 121.4026 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6306 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.2516 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4416 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7074 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3814 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4994 -DE/DX = 0.0 ! ! A22 A(12,11,13) 130.6908 -DE/DX = 0.0 ! ! A23 A(2,13,11) 120.0868 -DE/DX = 0.0 ! ! A24 A(4,14,15) 123.6917 -DE/DX = 0.0 ! ! A25 A(4,14,16) 123.2966 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0094 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.4149 -DE/DX = 0.0 ! ! A28 A(3,17,19) 123.5077 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4765 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.1205 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 66.9671 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 158.7942 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.6089 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -103.7622 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2779 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -171.3958 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 172.059 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6147 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.336 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -149.9755 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.6116 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 13.0768 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -69.4636 -DE/DX = 0.0 ! ! D16 D(13,2,3,17) 111.2248 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) -64.1754 -DE/DX = 0.0 ! ! D18 D(3,2,13,11) 56.0251 -DE/DX = 0.0 ! ! D19 D(8,2,13,11) 173.8292 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7362 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -179.8196 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) 178.5488 -DE/DX = 0.0 ! ! D23 D(17,3,4,14) -0.5346 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 178.8936 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -1.2269 -DE/DX = 0.0 ! ! D26 D(4,3,17,18) -0.3538 -DE/DX = 0.0 ! ! D27 D(4,3,17,19) 179.5258 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2992 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 174.1991 -DE/DX = 0.0 ! ! D30 D(14,4,5,6) 151.8036 -DE/DX = 0.0 ! ! D31 D(14,4,5,9) -6.698 -DE/DX = 0.0 ! ! D32 D(3,4,14,15) -0.4277 -DE/DX = 0.0 ! ! D33 D(3,4,14,16) -179.8354 -DE/DX = 0.0 ! ! D34 D(5,4,14,15) -179.4564 -DE/DX = 0.0 ! ! D35 D(5,4,14,16) 1.1359 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1747 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -159.2349 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.2353 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.6448 -DE/DX = 0.0 ! ! D40 D(12,11,13,2) -105.6861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567917 -2.028111 -0.544767 2 6 0 1.015431 -1.308364 0.560598 3 6 0 1.413714 0.115618 0.396579 4 6 0 0.708866 0.848413 -0.688450 5 6 0 -0.271754 0.049464 -1.455733 6 6 0 -0.102504 -1.323064 -1.565306 7 1 0 0.595490 -3.112162 -0.553067 8 1 0 1.349447 -1.819138 1.465804 9 1 0 -0.868246 0.592877 -2.189196 10 1 0 -0.585577 -1.877731 -2.370297 11 16 0 -1.626101 -0.012960 0.434139 12 8 0 -2.005748 1.350851 0.608151 13 8 0 -0.727786 -0.867425 1.226835 14 6 0 0.942889 2.136393 -0.981076 15 1 0 1.655414 2.750905 -0.451717 16 1 0 0.428625 2.668610 -1.767684 17 6 0 2.355003 0.657638 1.181269 18 1 0 2.690122 1.681819 1.088928 19 1 0 2.855844 0.117757 1.972111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392888 0.000000 3 C 2.489394 1.487702 0.000000 4 C 2.883557 2.511133 1.486973 0.000000 5 C 2.418931 2.750661 2.505243 1.479412 0.000000 6 C 1.409984 2.401970 2.866656 2.478408 1.387258 7 H 1.084433 2.161085 3.462641 3.964509 3.400411 8 H 2.167223 1.091721 2.211482 3.488120 3.828230 9 H 3.411200 3.837228 3.481573 2.191989 1.090443 10 H 2.164653 3.387853 3.953000 3.454859 2.156152 11 S 3.135730 2.944784 3.042764 2.730245 2.325890 12 O 4.401176 4.025072 3.641878 3.050040 2.993319 13 O 2.482863 1.917577 2.498343 2.945570 2.871380 14 C 4.204053 3.774702 2.490610 1.341376 2.460880 15 H 4.902072 4.232260 2.778986 2.138100 3.466960 16 H 4.855319 4.645596 3.488869 2.134573 2.729061 17 C 3.658706 2.458628 1.339981 2.498402 3.771407 18 H 4.575619 3.467696 2.135778 2.789088 4.232327 19 H 4.021696 2.722740 2.135894 3.495992 4.640759 6 7 8 9 10 6 C 0.000000 7 H 2.170874 0.000000 8 H 3.397333 2.513205 0.000000 9 H 2.155558 4.306594 4.908666 0.000000 10 H 1.090425 2.494206 4.296908 2.493311 0.000000 11 S 2.834695 3.938920 3.630495 2.797010 3.524900 12 O 3.936505 5.294653 4.694862 3.113453 4.616468 13 O 2.897349 3.155623 2.297337 3.717725 3.739024 14 C 3.660876 5.277424 4.668912 2.668746 4.514348 15 H 4.574667 5.958965 4.965460 3.747636 5.488831 16 H 4.031938 5.909354 5.607428 2.483589 4.696910 17 C 4.184040 4.507239 2.688220 4.664071 5.262008 18 H 4.886004 5.483236 3.767777 4.959221 5.947002 19 H 4.831263 4.681677 2.505423 5.604556 5.889130 11 12 13 14 15 11 S 0.000000 12 O 1.426322 0.000000 13 O 1.471546 2.633763 0.000000 14 C 3.636243 3.440520 4.085211 0.000000 15 H 4.380871 4.060489 4.646449 1.079600 0.000000 16 H 4.032461 3.647910 4.775770 1.080035 1.800987 17 C 4.105739 4.452544 3.439692 2.975989 2.745511 18 H 4.683033 4.732005 4.266117 2.746702 2.141764 19 H 4.740282 5.197689 3.790570 4.056550 3.774843 16 17 18 19 16 H 0.000000 17 C 4.056016 0.000000 18 H 3.774700 1.081562 0.000000 19 H 5.136566 1.080622 1.803819 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 -0.393345 -2.055696 0.577984 2 6 0 -0.903212 -1.392112 -0.535492 3 6 0 -1.419842 -0.004629 -0.389750 4 6 0 -0.776274 0.800426 0.682068 5 6 0 0.270510 0.098102 1.456435 6 6 0 0.218076 -1.282112 1.585845 7 1 0 -0.329258 -3.137978 0.601529 8 1 0 -1.195505 -1.942103 -1.432113 9 1 0 0.821090 0.700314 2.179808 10 1 0 0.748572 -1.782502 2.396530 11 16 0 1.619853 0.123264 -0.437874 12 8 0 1.882480 1.511630 -0.632452 13 8 0 0.794623 -0.815175 -1.214904 14 6 0 -1.117377 2.068102 0.957634 15 1 0 -1.880765 2.612682 0.422650 16 1 0 -0.647632 2.652978 1.734637 17 6 0 -2.405789 0.444781 -1.178095 18 1 0 -2.825927 1.438238 -1.098699 19 1 0 -2.861524 -0.146659 -1.959280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955503 1.1017151 0.9365035 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44350 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36910 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02235 0.02841 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10158 0.13393 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27502 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.07812 -0.28547 -0.14938 0.33851 0.18683 2 1PX 0.00905 -0.00752 0.01287 0.05063 -0.06066 3 1PY 0.04386 -0.11364 -0.05609 0.06455 0.01338 4 1PZ -0.00473 0.01958 -0.00359 0.05451 -0.11476 5 2 C 1S 0.08542 -0.30695 -0.16298 0.07343 0.37938 6 1PX 0.02480 -0.03349 0.03794 0.08478 -0.03943 7 1PY 0.03192 -0.05143 -0.02826 -0.11759 0.01496 8 1PZ 0.02668 -0.07934 -0.05411 0.10505 0.00062 9 3 C 1S 0.09649 -0.29671 -0.24426 -0.34331 0.25800 10 1PX 0.03865 -0.04828 0.00091 0.09992 -0.08173 11 1PY -0.00440 0.03578 -0.00905 -0.13119 -0.13780 12 1PZ 0.01847 -0.03498 -0.02841 0.05449 -0.14808 13 4 C 1S 0.12213 -0.26228 -0.25372 -0.26368 -0.35634 14 1PX 0.03361 -0.00495 0.00986 0.11123 -0.06789 15 1PY -0.03010 0.07159 0.01764 -0.11324 -0.12606 16 1PZ -0.01254 0.01806 0.00648 0.07669 -0.13447 17 5 C 1S 0.13623 -0.25188 -0.18783 0.16744 -0.33900 18 1PX -0.00151 0.06305 0.05362 0.03947 0.04872 19 1PY -0.01143 0.07131 0.01117 -0.16969 -0.05825 20 1PZ -0.05517 0.04919 0.02273 0.03362 0.00312 21 6 C 1S 0.09759 -0.28307 -0.16289 0.39601 -0.11294 22 1PX -0.00431 0.04000 0.03125 -0.01927 -0.03159 23 1PY 0.03263 -0.04331 -0.03442 -0.00734 -0.12229 24 1PZ -0.03776 0.08732 0.03374 -0.06430 -0.04829 25 7 H 1S 0.01825 -0.08183 -0.04333 0.12600 0.07649 26 8 H 1S 0.02078 -0.09670 -0.05224 0.00661 0.17541 27 9 H 1S 0.04515 -0.06915 -0.06749 0.04976 -0.16007 28 10 H 1S 0.02573 -0.08307 -0.04975 0.15432 -0.04954 29 11 S 1S 0.61121 0.09363 0.11894 -0.00071 -0.01374 30 1PX -0.10447 0.14103 -0.14527 0.02204 0.02975 31 1PY 0.13457 0.27104 -0.30297 0.02928 0.03425 32 1PZ -0.12856 -0.01768 -0.14964 0.05178 -0.03984 33 1D 0 -0.03979 -0.02147 0.01105 -0.00166 -0.00921 34 1D+1 0.02006 -0.00936 0.03634 -0.00885 0.00191 35 1D-1 0.01504 -0.02115 0.04636 -0.00978 -0.00684 36 1D+2 -0.05952 -0.04310 0.01943 -0.00414 -0.00796 37 1D-2 0.05831 0.00221 0.02867 -0.00224 0.00450 38 12 O 1S 0.47359 0.42967 -0.33879 0.05212 0.09474 39 1PX -0.07175 -0.01580 0.00625 0.00254 0.00489 40 1PY -0.25714 -0.15238 0.07583 -0.01189 -0.02038 41 1PZ 0.02071 0.02006 -0.03885 0.01027 -0.00906 42 13 O 1S 0.37407 -0.27252 0.59737 -0.10089 0.01964 43 1PX 0.09387 0.01982 0.13300 -0.02325 -0.05904 44 1PY 0.16058 -0.01278 0.12036 -0.03726 -0.02320 45 1PZ 0.11541 -0.08207 0.09266 0.00981 0.00279 46 14 C 1S 0.04181 -0.10381 -0.14566 -0.28320 -0.36019 47 1PX 0.01343 -0.01277 -0.01492 0.00348 -0.05877 48 1PY -0.02798 0.06513 0.07021 0.08497 0.10813 49 1PZ -0.00763 0.01554 0.01748 0.04933 -0.00808 50 15 H 1S 0.01222 -0.03655 -0.05409 -0.13035 -0.11570 51 16 H 1S 0.01455 -0.03216 -0.04942 -0.09146 -0.15501 52 17 C 1S 0.02797 -0.12918 -0.14398 -0.36944 0.27114 53 1PX 0.01890 -0.05785 -0.04950 -0.08638 0.05895 54 1PY -0.00557 0.02877 0.01935 0.01326 -0.08014 55 1PZ 0.01252 -0.04590 -0.04693 -0.07872 0.02173 56 18 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07420 57 19 H 1S 0.00801 -0.04389 -0.04802 -0.13015 0.12838 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74856 -0.71658 1 1 C 1S -0.24207 0.32348 -0.10592 0.11437 -0.23693 2 1PX 0.09570 0.09887 -0.06961 -0.05358 0.02405 3 1PY 0.02705 -0.08049 -0.00936 -0.05523 0.13171 4 1PZ 0.19829 0.16183 -0.17866 -0.08845 0.07236 5 2 C 1S -0.33547 -0.18357 0.25063 0.03596 0.13539 6 1PX -0.05842 0.05459 -0.02296 -0.03268 -0.13184 7 1PY 0.12468 -0.14165 -0.12690 -0.11895 0.20557 8 1PZ -0.05989 0.06652 -0.16670 0.07631 -0.11326 9 3 C 1S 0.11453 -0.15042 -0.23554 -0.10150 0.18764 10 1PX -0.15819 -0.17234 -0.10644 -0.04914 0.04401 11 1PY 0.10546 0.14094 -0.17727 -0.00801 -0.17910 12 1PZ -0.11529 -0.08503 -0.21657 -0.03612 -0.06265 13 4 C 1S -0.14367 -0.12555 -0.21661 -0.03479 -0.20506 14 1PX 0.04421 -0.13588 0.14320 0.08776 -0.13456 15 1PY -0.15772 0.24434 0.14903 0.02420 0.07239 16 1PZ -0.02108 0.00189 0.22544 0.04799 -0.10412 17 5 C 1S 0.26467 -0.26046 0.27556 0.04588 -0.13659 18 1PX 0.06628 0.04459 0.12061 0.06002 0.12160 19 1PY -0.15819 -0.10300 0.05345 0.10342 -0.22543 20 1PZ 0.07085 0.06082 0.16304 -0.06817 0.08532 21 6 C 1S 0.29885 0.26213 -0.04291 -0.15160 0.21144 22 1PX 0.07639 -0.01641 0.08186 -0.01038 0.11091 23 1PY 0.13495 -0.25079 0.19095 0.00728 0.01533 24 1PZ 0.09293 -0.02088 0.09135 -0.08066 0.13658 25 7 H 1S -0.11855 0.19704 -0.04711 0.08133 -0.18727 26 8 H 1S -0.14882 -0.07829 0.24035 0.01716 0.07500 27 9 H 1S 0.11421 -0.11203 0.24347 0.04738 -0.06642 28 10 H 1S 0.15838 0.17140 -0.00705 -0.11084 0.18938 29 11 S 1S 0.04865 -0.00903 -0.07800 0.48624 0.16512 30 1PX -0.00663 0.04607 0.00323 -0.00168 0.02104 31 1PY -0.02473 -0.02004 0.01874 -0.05949 -0.01557 32 1PZ 0.02893 -0.06764 0.04459 0.06961 -0.00786 33 1D 0 0.00809 -0.00216 0.00033 0.00772 0.00094 34 1D+1 -0.00058 0.00780 -0.00486 -0.00259 0.00357 35 1D-1 0.00381 0.00578 -0.00430 0.00639 -0.00474 36 1D+2 0.00294 -0.01172 -0.00243 0.00999 0.00393 37 1D-2 -0.00062 0.00757 -0.00103 -0.00605 0.00179 38 12 O 1S -0.05665 0.04161 0.08328 -0.46896 -0.14905 39 1PX 0.00089 0.01636 0.00745 -0.04822 -0.00592 40 1PY -0.00395 -0.00394 0.03592 -0.22336 -0.09509 41 1PZ 0.00642 -0.01892 0.01490 0.05225 0.00175 42 13 O 1S -0.05035 0.05060 0.13605 -0.46260 -0.15586 43 1PX 0.06767 0.08127 -0.09727 0.18367 0.01975 44 1PY 0.04207 -0.00057 -0.08569 0.16093 0.08155 45 1PZ -0.00742 -0.02129 -0.03067 0.16078 0.04599 46 14 C 1S -0.31329 0.32634 0.18665 -0.00412 0.24494 47 1PX -0.01845 -0.05542 0.03897 0.02796 -0.09320 48 1PY 0.03382 0.06695 0.13317 0.01896 0.20256 49 1PZ 0.00025 -0.01791 0.10699 0.02076 0.00346 50 15 H 1S -0.12192 0.20297 0.08706 -0.00995 0.20652 51 16 H 1S -0.13800 0.15016 0.18449 0.01926 0.16158 52 17 C 1S 0.37689 0.25394 0.17506 0.10571 -0.22436 53 1PX 0.01632 -0.06094 -0.11027 -0.06741 0.15789 54 1PY -0.00806 0.06973 -0.04460 0.01525 -0.12649 55 1PZ 0.01200 -0.02089 -0.14250 -0.05517 0.09118 56 18 H 1S 0.16069 0.17270 0.08387 0.07087 -0.19840 57 19 H 1S 0.16673 0.11898 0.18435 0.08557 -0.14790 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.05136 -0.05341 0.17605 -0.04416 -0.02462 2 1PX -0.00550 -0.04676 -0.10271 -0.22731 -0.02602 3 1PY 0.37516 -0.04638 -0.13183 0.11017 -0.09774 4 1PZ -0.05549 -0.27904 -0.07085 -0.06435 -0.05880 5 2 C 1S -0.01777 0.08535 -0.12935 0.10511 0.04555 6 1PX 0.14277 0.14229 -0.02157 -0.21236 -0.05809 7 1PY 0.10357 -0.26794 -0.00720 -0.15068 0.01228 8 1PZ 0.22011 -0.05080 0.25300 0.11534 0.01719 9 3 C 1S -0.10193 -0.05165 0.19247 -0.06070 -0.01379 10 1PX 0.10631 0.03465 -0.17833 -0.09596 0.11208 11 1PY -0.05210 0.28949 0.06633 -0.07538 -0.03533 12 1PZ 0.09398 0.14269 -0.02786 0.15043 0.02891 13 4 C 1S -0.10777 0.00381 -0.20188 0.07751 0.01245 14 1PX 0.01864 -0.20463 -0.02363 -0.15940 0.02567 15 1PY -0.13189 0.01893 -0.13041 -0.00009 0.02387 16 1PZ -0.03501 -0.23199 -0.02455 0.13315 -0.08843 17 5 C 1S -0.02500 0.03167 0.19435 -0.00661 -0.01799 18 1PX -0.08837 0.18978 0.13264 -0.20722 0.09522 19 1PY -0.22106 -0.18508 0.05545 -0.16354 0.04557 20 1PZ -0.17318 0.10048 0.16693 0.14031 -0.00427 21 6 C 1S -0.02567 0.00267 -0.16627 0.06199 -0.01402 22 1PX -0.13855 0.17873 -0.07024 -0.10983 0.13522 23 1PY 0.20465 0.20118 0.15776 0.16884 -0.05277 24 1PZ -0.27308 0.11679 -0.09404 0.12451 0.11954 25 7 H 1S -0.26501 -0.00271 0.17102 -0.10618 0.05227 26 8 H 1S -0.18596 0.13224 -0.20933 0.07819 0.01426 27 9 H 1S -0.18973 0.04820 0.23817 -0.07843 0.03624 28 10 H 1S -0.25633 0.05643 -0.20650 0.00554 0.12398 29 11 S 1S -0.03186 0.05674 -0.05924 -0.02815 -0.06490 30 1PX -0.06206 0.02476 0.03818 0.21742 -0.34967 31 1PY -0.01931 0.00618 -0.07834 -0.12498 -0.19363 32 1PZ 0.06165 0.10198 -0.04242 -0.35102 -0.04409 33 1D 0 -0.01043 -0.01004 0.01308 0.02745 0.01866 34 1D+1 -0.00407 -0.01061 0.00632 0.01269 0.03867 35 1D-1 -0.00606 -0.00950 0.02105 0.01386 0.03305 36 1D+2 0.00446 -0.00745 -0.00373 -0.00860 0.04232 37 1D-2 0.00694 0.00212 0.00774 0.01599 -0.00752 38 12 O 1S 0.06899 -0.03811 0.11012 0.05888 0.29031 39 1PX -0.01221 0.00798 0.06259 0.18269 -0.17791 40 1PY 0.06419 -0.05230 0.11276 0.00611 0.49714 41 1PZ 0.01500 0.06066 -0.03369 -0.25414 -0.10851 42 13 O 1S -0.02524 0.02456 0.01035 -0.07327 -0.25962 43 1PX -0.06860 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-0.22477 -0.11536 -0.27643 -0.01804 0.03495 45 1PZ 0.30918 0.03268 0.14431 0.08268 -0.03478 46 14 C 1S 0.00513 -0.01667 0.00599 -0.03883 -0.02539 47 1PX 0.13175 -0.00119 -0.08951 0.27781 -0.20268 48 1PY -0.29837 -0.05401 0.22698 0.10809 -0.02162 49 1PZ -0.01430 -0.01380 0.04668 0.35406 -0.26564 50 15 H 1S -0.17442 -0.02126 0.11513 -0.22598 0.19415 51 16 H 1S -0.08175 -0.02857 0.08706 0.28990 -0.22512 52 17 C 1S 0.00735 0.00821 -0.01623 0.03556 -0.03446 53 1PX 0.16063 -0.20414 -0.12073 0.06086 0.01398 54 1PY -0.19008 0.06449 -0.02463 0.41050 0.23050 55 1PZ 0.08690 -0.11352 -0.11240 0.28381 0.08332 56 18 H 1S -0.16856 0.10072 0.00875 0.27114 0.15717 57 19 H 1S -0.02000 0.09421 0.10296 -0.31298 -0.16069 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44350 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02474 -0.02008 0.01443 0.01774 2 1PX -0.23396 0.00006 0.00228 -0.17044 -0.02163 3 1PY 0.03494 -0.27158 -0.10107 -0.00932 0.15158 4 1PZ 0.11073 0.14521 -0.05706 -0.13794 0.06838 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 S 0.000000 12 O 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 0.843406 Mulliken charges: 1 1 C -0.339912 2 C 0.122909 3 C -0.021876 4 C 0.069615 5 C -0.345877 6 C -0.005615 7 H 0.166737 8 H 0.143159 9 H 0.167779 10 H 0.136604 11 S 1.169943 12 O -0.612462 13 O -0.610825 14 C -0.358006 15 H 0.158947 16 H 0.161017 17 C -0.319862 18 H 0.161129 19 H 0.156594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173175 2 C 0.266068 3 C -0.021876 4 C 0.069615 5 C -0.178098 6 C 0.130989 11 S 1.169943 12 O -0.612462 13 O -0.610825 14 C -0.038042 17 C -0.002138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6149 Y= -1.0786 Z= 1.4841 Tot= 1.9350 N-N= 3.495607883734D+02 E-N=-6.274552423871D+02 KE=-3.453941776417D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168419 -0.927448 2 O -1.107195 -1.027388 3 O -1.071301 -0.930998 4 O -1.014354 -1.021956 5 O -0.990056 -1.003300 6 O -0.899029 -0.909158 7 O -0.848101 -0.862476 8 O -0.772127 -0.773497 9 O -0.748560 -0.638230 10 O -0.716583 -0.719278 11 O -0.633584 -0.629359 12 O -0.607325 -0.580551 13 O -0.601201 -0.604249 14 O -0.586723 -0.497808 15 O -0.546543 -0.405691 16 O -0.539339 -0.465030 17 O -0.525061 -0.511774 18 O -0.518656 -0.434529 19 O -0.510341 -0.528869 20 O -0.490990 -0.485155 21 O -0.471876 -0.380311 22 O -0.454008 -0.435131 23 O -0.443495 -0.394814 24 O -0.433309 -0.382310 25 O -0.426176 -0.355272 26 O -0.402673 -0.386090 27 O -0.369105 -0.361197 28 O -0.350114 -0.281344 29 O -0.307681 -0.336496 30 V -0.030764 -0.282011 31 V -0.015045 -0.177728 32 V 0.022352 -0.141169 33 V 0.028412 -0.244658 34 V 0.044694 -0.247378 35 V 0.084174 -0.211946 36 V 0.101584 -0.068105 37 V 0.133931 -0.221187 38 V 0.138739 -0.224530 39 V 0.152073 -0.239698 40 V 0.166331 -0.180790 41 V 0.173042 -0.214230 42 V 0.188405 -0.249091 43 V 0.195936 -0.212916 44 V 0.208032 -0.210315 45 V 0.209860 -0.233766 46 V 0.211690 -0.217162 47 V 0.214691 -0.225415 48 V 0.219741 -0.241889 49 V 0.222780 -0.243525 50 V 0.227006 -0.244678 51 V 0.228423 -0.232236 52 V 0.238951 -0.253150 53 V 0.275025 -0.067965 54 V 0.285010 -0.126671 55 V 0.290413 -0.107165 56 V 0.297693 -0.108781 57 V 0.326576 -0.045352 Total kinetic energy from orbitals=-3.453941776417D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|AC4515|08-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.5679168582, -2.0281112809,-0.5447671482|C,1.0154306299,-1.308364252,0.56059782|C,1 .4137136146,0.1156181292,0.3965793445|C,0.708865966,0.8484126702,-0.68 84503548|C,-0.2717544559,0.0494639243,-1.4557331794|C,-0.1025036728,-1 .3230643047,-1.5653055821|H,0.5954904366,-3.1121620501,-0.5530674843|H ,1.3494470261,-1.8191383893,1.465803514|H,-0.8682455245,0.592876746,-2 .1891959861|H,-0.5855769096,-1.8777308887,-2.3702969582|S,-1.626100734 7,-0.0129603574,0.4341386233|O,-2.0057475252,1.35085082,0.6081513695|O ,-0.7277855646,-0.8674254172,1.2268347925|C,0.9428894059,2.1363929982, -0.9810757129|H,1.6554135465,2.7509052399,-0.451716616|H,0.4286245369, 2.6686103212,-1.7676838898|C,2.3550028617,0.6576384721,1.1812686783|H, 2.6901216657,1.6818185718,1.0889280867|H,2.8558438392,0.1177570476,1.9 721106832||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=5.213e -009|RMSF=1.569e-005|Dipole=0.279248,-0.410538,-0.5770807|PG=C01 [X(C8 H8O2S1)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 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 Feb 08 09:53:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5679168582,-2.0281112809,-0.5447671482 C,0,1.0154306299,-1.308364252,0.56059782 C,0,1.4137136146,0.1156181292,0.3965793445 C,0,0.708865966,0.8484126702,-0.6884503548 C,0,-0.2717544559,0.0494639243,-1.4557331794 C,0,-0.1025036728,-1.3230643047,-1.5653055821 H,0,0.5954904366,-3.1121620501,-0.5530674843 H,0,1.3494470261,-1.8191383893,1.465803514 H,0,-0.8682455245,0.592876746,-2.1891959861 H,0,-0.5855769096,-1.8777308887,-2.3702969582 S,0,-1.6261007347,-0.0129603574,0.4341386233 O,0,-2.0057475252,1.35085082,0.6081513695 O,0,-0.7277855646,-0.8674254172,1.2268347925 C,0,0.9428894059,2.1363929982,-0.9810757129 H,0,1.6554135465,2.7509052399,-0.451716616 H,0,0.4286245369,2.6686103212,-1.7676838898 C,0,2.3550028617,0.6576384721,1.1812686783 H,0,2.6901216657,1.6818185718,1.0889280867 H,0,2.8558438392,0.1177570476,1.9721106832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.9176 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4263 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4715 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9543 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9609 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4252 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5459 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9667 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 95.8812 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.2148 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 93.5306 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 95.6032 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1664 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 120.7087 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 124.121 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.246 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.3449 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 121.4026 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6306 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.2516 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.4416 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7074 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.3814 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.4994 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 130.6908 calculate D2E/DX2 analytically ! ! A23 A(2,13,11) 120.0868 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 123.6917 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 123.2966 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0094 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.4149 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 123.5077 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0773 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4765 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.1205 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 66.9671 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 158.7942 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.6089 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -103.7622 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2779 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -171.3958 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 172.059 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.6147 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.336 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -149.9755 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -167.6116 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 13.0768 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) -69.4636 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,17) 111.2248 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) -64.1754 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,11) 56.0251 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,11) 173.8292 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.7362 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -179.8196 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,5) 178.5488 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,14) -0.5346 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 178.8936 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -1.2269 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,18) -0.3538 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,19) 179.5258 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2992 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 174.1991 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,6) 151.8036 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,9) -6.698 calculate D2E/DX2 analytically ! ! D32 D(3,4,14,15) -0.4277 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,16) -179.8354 calculate D2E/DX2 analytically ! ! D34 D(5,4,14,15) -179.4564 calculate D2E/DX2 analytically ! ! D35 D(5,4,14,16) 1.1359 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1747 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -159.2349 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -174.2353 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.6448 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,2) -105.6861 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 0.567917 -2.028111 -0.544767 2 6 0 1.015431 -1.308364 0.560598 3 6 0 1.413714 0.115618 0.396579 4 6 0 0.708866 0.848413 -0.688450 5 6 0 -0.271754 0.049464 -1.455733 6 6 0 -0.102504 -1.323064 -1.565306 7 1 0 0.595490 -3.112162 -0.553067 8 1 0 1.349447 -1.819138 1.465804 9 1 0 -0.868246 0.592877 -2.189196 10 1 0 -0.585577 -1.877731 -2.370297 11 16 0 -1.626101 -0.012960 0.434139 12 8 0 -2.005748 1.350851 0.608151 13 8 0 -0.727786 -0.867425 1.226835 14 6 0 0.942889 2.136393 -0.981076 15 1 0 1.655414 2.750905 -0.451717 16 1 0 0.428625 2.668610 -1.767684 17 6 0 2.355003 0.657638 1.181269 18 1 0 2.690122 1.681819 1.088928 19 1 0 2.855844 0.117757 1.972111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392888 0.000000 3 C 2.489394 1.487702 0.000000 4 C 2.883557 2.511133 1.486973 0.000000 5 C 2.418931 2.750661 2.505243 1.479412 0.000000 6 C 1.409984 2.401970 2.866656 2.478408 1.387258 7 H 1.084433 2.161085 3.462641 3.964509 3.400411 8 H 2.167223 1.091721 2.211482 3.488120 3.828230 9 H 3.411200 3.837228 3.481573 2.191989 1.090443 10 H 2.164653 3.387853 3.953000 3.454859 2.156152 11 S 3.135730 2.944784 3.042764 2.730245 2.325890 12 O 4.401176 4.025072 3.641878 3.050040 2.993319 13 O 2.482863 1.917577 2.498343 2.945570 2.871380 14 C 4.204053 3.774702 2.490610 1.341376 2.460880 15 H 4.902072 4.232260 2.778986 2.138100 3.466960 16 H 4.855319 4.645596 3.488869 2.134573 2.729061 17 C 3.658706 2.458628 1.339981 2.498402 3.771407 18 H 4.575619 3.467696 2.135778 2.789088 4.232327 19 H 4.021696 2.722740 2.135894 3.495992 4.640759 6 7 8 9 10 6 C 0.000000 7 H 2.170874 0.000000 8 H 3.397333 2.513205 0.000000 9 H 2.155558 4.306594 4.908666 0.000000 10 H 1.090425 2.494206 4.296908 2.493311 0.000000 11 S 2.834695 3.938920 3.630495 2.797010 3.524900 12 O 3.936505 5.294653 4.694862 3.113453 4.616468 13 O 2.897349 3.155623 2.297337 3.717725 3.739024 14 C 3.660876 5.277424 4.668912 2.668746 4.514348 15 H 4.574667 5.958965 4.965460 3.747636 5.488831 16 H 4.031938 5.909354 5.607428 2.483589 4.696910 17 C 4.184040 4.507239 2.688220 4.664071 5.262008 18 H 4.886004 5.483236 3.767777 4.959221 5.947002 19 H 4.831263 4.681677 2.505423 5.604556 5.889130 11 12 13 14 15 11 S 0.000000 12 O 1.426322 0.000000 13 O 1.471546 2.633763 0.000000 14 C 3.636243 3.440520 4.085211 0.000000 15 H 4.380871 4.060489 4.646449 1.079600 0.000000 16 H 4.032461 3.647910 4.775770 1.080035 1.800987 17 C 4.105739 4.452544 3.439692 2.975989 2.745511 18 H 4.683033 4.732005 4.266117 2.746702 2.141764 19 H 4.740282 5.197689 3.790570 4.056550 3.774843 16 17 18 19 16 H 0.000000 17 C 4.056016 0.000000 18 H 3.774700 1.081562 0.000000 19 H 5.136566 1.080622 1.803819 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 -0.393345 -2.055696 0.577984 2 6 0 -0.903212 -1.392112 -0.535492 3 6 0 -1.419842 -0.004629 -0.389750 4 6 0 -0.776274 0.800426 0.682068 5 6 0 0.270510 0.098102 1.456435 6 6 0 0.218076 -1.282112 1.585845 7 1 0 -0.329258 -3.137978 0.601529 8 1 0 -1.195505 -1.942103 -1.432113 9 1 0 0.821090 0.700314 2.179808 10 1 0 0.748572 -1.782502 2.396530 11 16 0 1.619853 0.123264 -0.437874 12 8 0 1.882480 1.511630 -0.632452 13 8 0 0.794623 -0.815175 -1.214904 14 6 0 -1.117377 2.068102 0.957634 15 1 0 -1.880765 2.612682 0.422650 16 1 0 -0.647632 2.652978 1.734637 17 6 0 -2.405789 0.444781 -1.178095 18 1 0 -2.825927 1.438238 -1.098699 19 1 0 -2.861524 -0.146659 -1.959280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955503 1.1017151 0.9365035 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.743315020894 -3.884703156415 1.092231007826 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.706823239753 -2.630711260654 -1.011933432279 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 -2.683111974454 -0.008747583876 -0.736521275539 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 -1.466944640582 1.512585577909 1.288921707580 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 0.511188962665 0.185385276907 2.752263110153 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 0.412104526856 -2.422840359128 2.996812656092 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 -0.622208060528 -5.929919222403 1.136725067137 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 -2.259177920294 -3.670043252786 -2.706301488904 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 1.551634414058 1.323401882427 4.119240086679 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 1.414596818040 -3.368439944761 4.528784976424 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 S11 Shell 11 SPD 6 bf 29 - 37 3.061077894373 0.232935840738 -0.827461859673 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 O12 Shell 12 SP 6 bf 38 - 41 3.557372506840 2.856566739145 -1.195160227327 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 O13 Shell 13 SP 6 bf 42 - 45 1.501619899206 -1.540457093632 -2.295836184328 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 -2.111537368307 3.908145463243 1.809665374469 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 -3.554131179456 4.937254111800 0.798692226980 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 -1.223846200562 5.013401561737 3.277989251005 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 -4.546282640960 0.840513512686 -2.226276978164 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 -5.340227987952 2.717875153881 -2.076240321984 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 -5.407497069069 -0.277145729826 -3.702501770140 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 349.5607883734 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-TS-alt-da-exo.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) = 0.953540831534E-02 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.77D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16842 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44350 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36910 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02235 0.02841 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10158 0.13393 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27502 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.07812 -0.28547 -0.14938 0.33851 0.18683 2 1PX 0.00905 -0.00752 0.01287 0.05063 -0.06066 3 1PY 0.04386 -0.11364 -0.05609 0.06455 0.01338 4 1PZ -0.00473 0.01958 -0.00359 0.05451 -0.11476 5 2 C 1S 0.08542 -0.30695 -0.16298 0.07343 0.37938 6 1PX 0.02480 -0.03349 0.03794 0.08478 -0.03943 7 1PY 0.03192 -0.05143 -0.02826 -0.11759 0.01496 8 1PZ 0.02668 -0.07934 -0.05411 0.10505 0.00062 9 3 C 1S 0.09649 -0.29671 -0.24426 -0.34331 0.25800 10 1PX 0.03865 -0.04828 0.00091 0.09992 -0.08173 11 1PY -0.00440 0.03578 -0.00905 -0.13119 -0.13780 12 1PZ 0.01847 -0.03498 -0.02841 0.05449 -0.14808 13 4 C 1S 0.12213 -0.26228 -0.25372 -0.26368 -0.35634 14 1PX 0.03361 -0.00495 0.00986 0.11123 -0.06789 15 1PY -0.03010 0.07159 0.01764 -0.11324 -0.12606 16 1PZ -0.01254 0.01806 0.00648 0.07669 -0.13447 17 5 C 1S 0.13623 -0.25188 -0.18783 0.16744 -0.33900 18 1PX -0.00151 0.06305 0.05362 0.03947 0.04872 19 1PY -0.01143 0.07131 0.01117 -0.16969 -0.05825 20 1PZ -0.05517 0.04919 0.02273 0.03362 0.00312 21 6 C 1S 0.09759 -0.28307 -0.16289 0.39601 -0.11294 22 1PX -0.00431 0.04000 0.03125 -0.01927 -0.03159 23 1PY 0.03263 -0.04331 -0.03442 -0.00734 -0.12229 24 1PZ -0.03776 0.08732 0.03374 -0.06430 -0.04829 25 7 H 1S 0.01825 -0.08183 -0.04333 0.12600 0.07649 26 8 H 1S 0.02078 -0.09670 -0.05224 0.00661 0.17541 27 9 H 1S 0.04515 -0.06915 -0.06749 0.04976 -0.16007 28 10 H 1S 0.02573 -0.08307 -0.04975 0.15432 -0.04954 29 11 S 1S 0.61121 0.09363 0.11894 -0.00071 -0.01374 30 1PX -0.10447 0.14103 -0.14527 0.02204 0.02975 31 1PY 0.13457 0.27104 -0.30297 0.02928 0.03425 32 1PZ -0.12856 -0.01768 -0.14964 0.05178 -0.03984 33 1D 0 -0.03979 -0.02147 0.01105 -0.00166 -0.00921 34 1D+1 0.02006 -0.00936 0.03634 -0.00885 0.00191 35 1D-1 0.01504 -0.02115 0.04636 -0.00978 -0.00684 36 1D+2 -0.05952 -0.04310 0.01943 -0.00414 -0.00796 37 1D-2 0.05831 0.00221 0.02867 -0.00224 0.00450 38 12 O 1S 0.47359 0.42967 -0.33879 0.05212 0.09474 39 1PX -0.07175 -0.01580 0.00625 0.00254 0.00489 40 1PY -0.25714 -0.15238 0.07583 -0.01189 -0.02038 41 1PZ 0.02071 0.02006 -0.03885 0.01027 -0.00906 42 13 O 1S 0.37407 -0.27252 0.59737 -0.10089 0.01964 43 1PX 0.09387 0.01982 0.13300 -0.02325 -0.05904 44 1PY 0.16058 -0.01278 0.12036 -0.03726 -0.02320 45 1PZ 0.11541 -0.08207 0.09266 0.00981 0.00279 46 14 C 1S 0.04181 -0.10381 -0.14566 -0.28320 -0.36019 47 1PX 0.01343 -0.01277 -0.01492 0.00348 -0.05877 48 1PY -0.02798 0.06513 0.07021 0.08497 0.10813 49 1PZ -0.00763 0.01554 0.01748 0.04933 -0.00808 50 15 H 1S 0.01222 -0.03655 -0.05409 -0.13035 -0.11570 51 16 H 1S 0.01455 -0.03216 -0.04942 -0.09146 -0.15501 52 17 C 1S 0.02797 -0.12918 -0.14398 -0.36944 0.27114 53 1PX 0.01890 -0.05785 -0.04950 -0.08638 0.05895 54 1PY -0.00557 0.02877 0.01935 0.01326 -0.08014 55 1PZ 0.01252 -0.04590 -0.04693 -0.07872 0.02173 56 18 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07420 57 19 H 1S 0.00801 -0.04389 -0.04802 -0.13015 0.12838 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74856 -0.71658 1 1 C 1S -0.24207 0.32348 -0.10592 0.11437 -0.23693 2 1PX 0.09570 0.09887 -0.06961 -0.05358 0.02405 3 1PY 0.02705 -0.08049 -0.00936 -0.05523 0.13171 4 1PZ 0.19829 0.16183 -0.17866 -0.08845 0.07236 5 2 C 1S -0.33547 -0.18357 0.25063 0.03596 0.13539 6 1PX -0.05842 0.05459 -0.02296 -0.03268 -0.13184 7 1PY 0.12468 -0.14165 -0.12690 -0.11895 0.20557 8 1PZ -0.05989 0.06652 -0.16670 0.07631 -0.11326 9 3 C 1S 0.11453 -0.15042 -0.23554 -0.10150 0.18764 10 1PX -0.15819 -0.17234 -0.10644 -0.04914 0.04401 11 1PY 0.10546 0.14094 -0.17727 -0.00801 -0.17910 12 1PZ -0.11529 -0.08503 -0.21657 -0.03612 -0.06265 13 4 C 1S -0.14367 -0.12555 -0.21661 -0.03479 -0.20506 14 1PX 0.04421 -0.13588 0.14320 0.08776 -0.13456 15 1PY -0.15772 0.24434 0.14903 0.02420 0.07239 16 1PZ -0.02108 0.00189 0.22544 0.04799 -0.10412 17 5 C 1S 0.26467 -0.26046 0.27556 0.04588 -0.13659 18 1PX 0.06628 0.04459 0.12061 0.06002 0.12160 19 1PY -0.15819 -0.10300 0.05345 0.10342 -0.22543 20 1PZ 0.07085 0.06082 0.16304 -0.06817 0.08532 21 6 C 1S 0.29885 0.26213 -0.04291 -0.15160 0.21144 22 1PX 0.07639 -0.01641 0.08186 -0.01038 0.11091 23 1PY 0.13495 -0.25079 0.19095 0.00728 0.01533 24 1PZ 0.09293 -0.02088 0.09135 -0.08066 0.13658 25 7 H 1S -0.11855 0.19704 -0.04711 0.08133 -0.18727 26 8 H 1S -0.14882 -0.07829 0.24035 0.01716 0.07500 27 9 H 1S 0.11421 -0.11203 0.24347 0.04738 -0.06642 28 10 H 1S 0.15838 0.17140 -0.00705 -0.11084 0.18938 29 11 S 1S 0.04865 -0.00903 -0.07800 0.48624 0.16512 30 1PX -0.00663 0.04607 0.00323 -0.00168 0.02104 31 1PY -0.02473 -0.02004 0.01874 -0.05949 -0.01557 32 1PZ 0.02893 -0.06764 0.04459 0.06961 -0.00786 33 1D 0 0.00809 -0.00216 0.00033 0.00772 0.00094 34 1D+1 -0.00058 0.00780 -0.00486 -0.00259 0.00357 35 1D-1 0.00381 0.00578 -0.00430 0.00639 -0.00474 36 1D+2 0.00294 -0.01172 -0.00243 0.00999 0.00393 37 1D-2 -0.00062 0.00757 -0.00103 -0.00605 0.00179 38 12 O 1S -0.05665 0.04161 0.08328 -0.46896 -0.14905 39 1PX 0.00089 0.01636 0.00745 -0.04822 -0.00592 40 1PY -0.00395 -0.00394 0.03592 -0.22336 -0.09509 41 1PZ 0.00642 -0.01892 0.01490 0.05225 0.00175 42 13 O 1S -0.05035 0.05060 0.13605 -0.46260 -0.15586 43 1PX 0.06767 0.08127 -0.09727 0.18367 0.01975 44 1PY 0.04207 -0.00057 -0.08569 0.16093 0.08155 45 1PZ -0.00742 -0.02129 -0.03067 0.16078 0.04599 46 14 C 1S -0.31329 0.32634 0.18665 -0.00412 0.24494 47 1PX -0.01845 -0.05542 0.03897 0.02796 -0.09320 48 1PY 0.03382 0.06695 0.13317 0.01896 0.20256 49 1PZ 0.00025 -0.01791 0.10699 0.02076 0.00346 50 15 H 1S -0.12192 0.20297 0.08706 -0.00995 0.20652 51 16 H 1S -0.13800 0.15016 0.18449 0.01926 0.16158 52 17 C 1S 0.37689 0.25394 0.17506 0.10571 -0.22436 53 1PX 0.01632 -0.06094 -0.11027 -0.06741 0.15789 54 1PY -0.00806 0.06973 -0.04460 0.01525 -0.12649 55 1PZ 0.01200 -0.02089 -0.14250 -0.05517 0.09118 56 18 H 1S 0.16069 0.17270 0.08387 0.07087 -0.19840 57 19 H 1S 0.16673 0.11898 0.18435 0.08557 -0.14790 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60733 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.05136 -0.05341 0.17605 -0.04416 -0.02462 2 1PX -0.00550 -0.04676 -0.10271 -0.22731 -0.02602 3 1PY 0.37516 -0.04638 -0.13183 0.11017 -0.09774 4 1PZ -0.05549 -0.27904 -0.07085 -0.06435 -0.05880 5 2 C 1S -0.01777 0.08535 -0.12935 0.10511 0.04555 6 1PX 0.14277 0.14229 -0.02157 -0.21236 -0.05809 7 1PY 0.10357 -0.26794 -0.00720 -0.15068 0.01228 8 1PZ 0.22011 -0.05080 0.25300 0.11534 0.01719 9 3 C 1S -0.10193 -0.05165 0.19247 -0.06070 -0.01379 10 1PX 0.10631 0.03465 -0.17833 -0.09596 0.11208 11 1PY -0.05210 0.28949 0.06633 -0.07538 -0.03533 12 1PZ 0.09398 0.14269 -0.02786 0.15043 0.02891 13 4 C 1S -0.10777 0.00381 -0.20188 0.07751 0.01245 14 1PX 0.01864 -0.20463 -0.02363 -0.15940 0.02567 15 1PY -0.13189 0.01893 -0.13041 -0.00009 0.02387 16 1PZ -0.03501 -0.23199 -0.02455 0.13315 -0.08843 17 5 C 1S -0.02500 0.03167 0.19435 -0.00661 -0.01799 18 1PX -0.08837 0.18978 0.13264 -0.20722 0.09522 19 1PY -0.22106 -0.18508 0.05545 -0.16354 0.04557 20 1PZ -0.17318 0.10048 0.16693 0.14031 -0.00427 21 6 C 1S -0.02567 0.00267 -0.16627 0.06199 -0.01402 22 1PX -0.13855 0.17873 -0.07024 -0.10983 0.13522 23 1PY 0.20465 0.20118 0.15776 0.16884 -0.05277 24 1PZ -0.27308 0.11679 -0.09404 0.12451 0.11954 25 7 H 1S -0.26501 -0.00271 0.17102 -0.10618 0.05227 26 8 H 1S -0.18596 0.13224 -0.20933 0.07819 0.01426 27 9 H 1S -0.18973 0.04820 0.23817 -0.07843 0.03624 28 10 H 1S -0.25633 0.05643 -0.20650 0.00554 0.12398 29 11 S 1S -0.03186 0.05674 -0.05924 -0.02815 -0.06490 30 1PX -0.06206 0.02476 0.03818 0.21742 -0.34967 31 1PY -0.01931 0.00618 -0.07834 -0.12498 -0.19363 32 1PZ 0.06165 0.10198 -0.04242 -0.35102 -0.04409 33 1D 0 -0.01043 -0.01004 0.01308 0.02745 0.01866 34 1D+1 -0.00407 -0.01061 0.00632 0.01269 0.03867 35 1D-1 -0.00606 -0.00950 0.02105 0.01386 0.03305 36 1D+2 0.00446 -0.00745 -0.00373 -0.00860 0.04232 37 1D-2 0.00694 0.00212 0.00774 0.01599 -0.00752 38 12 O 1S 0.06899 -0.03811 0.11012 0.05888 0.29031 39 1PX -0.01221 0.00798 0.06259 0.18269 -0.17791 40 1PY 0.06419 -0.05230 0.11276 0.00611 0.49714 41 1PZ 0.01500 0.06066 -0.03369 -0.25414 -0.10851 42 13 O 1S -0.02524 0.02456 0.01035 -0.07327 -0.25962 43 1PX -0.06860 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-0.22477 -0.11536 -0.27643 -0.01804 0.03495 45 1PZ 0.30918 0.03268 0.14431 0.08268 -0.03478 46 14 C 1S 0.00513 -0.01667 0.00599 -0.03883 -0.02539 47 1PX 0.13175 -0.00119 -0.08951 0.27781 -0.20268 48 1PY -0.29837 -0.05401 0.22698 0.10809 -0.02162 49 1PZ -0.01430 -0.01380 0.04668 0.35406 -0.26564 50 15 H 1S -0.17442 -0.02126 0.11513 -0.22598 0.19415 51 16 H 1S -0.08175 -0.02857 0.08706 0.28990 -0.22512 52 17 C 1S 0.00735 0.00821 -0.01623 0.03556 -0.03446 53 1PX 0.16063 -0.20414 -0.12073 0.06086 0.01398 54 1PY -0.19008 0.06449 -0.02463 0.41050 0.23050 55 1PZ 0.08690 -0.11352 -0.11240 0.28381 0.08332 56 18 H 1S -0.16856 0.10072 0.00875 0.27114 0.15717 57 19 H 1S -0.02000 0.09421 0.10296 -0.31298 -0.16069 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44350 -0.43331 -0.42618 1 1 C 1S -0.01392 0.02474 -0.02008 0.01443 0.01774 2 1PX -0.23396 0.00006 0.00228 -0.17044 -0.02163 3 1PY 0.03494 -0.27158 -0.10107 -0.00932 0.15158 4 1PZ 0.11073 0.14521 -0.05706 -0.13794 0.06838 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 S 0.000000 12 O 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 0.843406 Mulliken charges: 1 1 C -0.339912 2 C 0.122909 3 C -0.021876 4 C 0.069615 5 C -0.345877 6 C -0.005615 7 H 0.166737 8 H 0.143159 9 H 0.167779 10 H 0.136604 11 S 1.169943 12 O -0.612462 13 O -0.610825 14 C -0.358006 15 H 0.158947 16 H 0.161017 17 C -0.319862 18 H 0.161129 19 H 0.156594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173175 2 C 0.266068 3 C -0.021876 4 C 0.069615 5 C -0.178098 6 C 0.130989 11 S 1.169943 12 O -0.612462 13 O -0.610825 14 C -0.038042 17 C -0.002138 APT charges: 1 1 C -0.749438 2 C 0.317826 3 C -0.021299 4 C 0.124563 5 C -0.604933 6 C 0.316172 7 H 0.217150 8 H 0.142571 9 H 0.180108 10 H 0.156104 11 S 1.197327 12 O -0.678106 13 O -0.518619 14 C -0.441882 15 H 0.158398 16 H 0.213614 17 C -0.384202 18 H 0.162704 19 H 0.211944 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532288 2 C 0.460397 3 C -0.021299 4 C 0.124563 5 C -0.424825 6 C 0.472277 11 S 1.197327 12 O -0.678106 13 O -0.518619 14 C -0.069869 17 C -0.009554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6149 Y= -1.0786 Z= 1.4841 Tot= 1.9350 N-N= 3.495607883734D+02 E-N=-6.274552424092D+02 KE=-3.453941776390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168419 -0.927448 2 O -1.107195 -1.027388 3 O -1.071301 -0.930998 4 O -1.014354 -1.021956 5 O -0.990056 -1.003300 6 O -0.899029 -0.909158 7 O -0.848101 -0.862476 8 O -0.772127 -0.773497 9 O -0.748560 -0.638230 10 O -0.716583 -0.719278 11 O -0.633584 -0.629359 12 O -0.607325 -0.580551 13 O -0.601201 -0.604249 14 O -0.586723 -0.497808 15 O -0.546543 -0.405691 16 O -0.539339 -0.465030 17 O -0.525061 -0.511774 18 O -0.518656 -0.434529 19 O -0.510341 -0.528869 20 O -0.490990 -0.485155 21 O -0.471876 -0.380311 22 O -0.454008 -0.435131 23 O -0.443495 -0.394814 24 O -0.433309 -0.382310 25 O -0.426176 -0.355272 26 O -0.402673 -0.386090 27 O -0.369105 -0.361197 28 O -0.350114 -0.281344 29 O -0.307681 -0.336496 30 V -0.030764 -0.282011 31 V -0.015045 -0.177728 32 V 0.022352 -0.141169 33 V 0.028412 -0.244658 34 V 0.044694 -0.247378 35 V 0.084174 -0.211946 36 V 0.101584 -0.068105 37 V 0.133931 -0.221187 38 V 0.138739 -0.224530 39 V 0.152073 -0.239698 40 V 0.166331 -0.180790 41 V 0.173042 -0.214230 42 V 0.188405 -0.249091 43 V 0.195936 -0.212916 44 V 0.208032 -0.210315 45 V 0.209860 -0.233766 46 V 0.211690 -0.217162 47 V 0.214691 -0.225415 48 V 0.219741 -0.241889 49 V 0.222780 -0.243525 50 V 0.227006 -0.244678 51 V 0.228423 -0.232236 52 V 0.238951 -0.253150 53 V 0.275025 -0.067965 54 V 0.285010 -0.126671 55 V 0.290413 -0.107165 56 V 0.297693 -0.108781 57 V 0.326576 -0.045352 Total kinetic energy from orbitals=-3.453941776390D+01 Exact polarizability: 93.861 11.198 130.084 19.060 6.231 92.202 Approx polarizability: 69.755 17.900 123.304 17.769 5.513 75.216 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 --- -483.2652 -1.9948 -1.7666 -0.0513 0.0598 0.3009 Low frequencies --- 1.1790 53.3814 97.6011 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9219502 14.0408688 46.6348158 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 -- -483.2652 53.3814 97.6011 Red. masses -- 9.3138 4.0852 6.4744 Frc consts -- 1.2816 0.0069 0.0363 IR Inten -- 36.8556 0.2386 1.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 2 6 0.45 0.19 -0.25 0.02 0.00 -0.06 -0.02 0.01 0.03 3 6 0.02 0.04 -0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 4 6 0.01 0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 5 6 0.24 0.05 -0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 6 6 -0.02 -0.07 -0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 7 1 -0.28 0.01 0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 8 1 0.31 0.08 -0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 9 1 0.11 -0.02 -0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 10 1 -0.22 0.06 0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 11 16 -0.07 -0.02 0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 12 8 -0.04 -0.01 -0.01 0.13 0.00 0.14 0.41 -0.12 0.07 13 8 -0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 14 6 -0.01 0.00 0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 15 1 -0.05 -0.01 0.06 0.21 0.10 -0.28 -0.45 -0.16 0.24 16 1 0.01 0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 17 6 -0.02 -0.02 0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 18 1 -0.11 -0.06 0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 19 1 0.03 0.00 -0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 4 5 6 A A A Frequencies -- 146.7274 181.3678 222.2008 Red. masses -- 6.8131 10.3184 5.5490 Frc consts -- 0.0864 0.2000 0.1614 IR Inten -- 5.2204 0.3201 14.9359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.10 -0.03 -0.12 0.01 0.22 0.05 -0.09 2 6 0.04 0.09 -0.12 0.04 -0.06 0.00 0.22 0.10 -0.07 3 6 -0.01 0.07 -0.03 0.01 -0.07 0.04 0.08 0.05 0.04 4 6 -0.04 0.04 0.01 -0.02 -0.10 0.08 -0.06 0.05 0.12 5 6 -0.06 0.01 0.00 -0.11 -0.14 0.15 -0.22 0.03 0.28 6 6 -0.12 0.01 -0.04 -0.12 -0.16 0.09 -0.03 0.02 0.09 7 1 -0.10 0.04 -0.13 -0.04 -0.12 -0.03 0.38 0.06 -0.21 8 1 0.12 0.16 -0.19 0.07 -0.04 -0.02 0.19 0.12 -0.08 9 1 -0.07 -0.03 0.04 -0.18 -0.20 0.24 -0.30 0.02 0.34 10 1 -0.18 -0.04 -0.03 -0.20 -0.18 0.12 -0.07 0.00 0.10 11 16 0.14 -0.01 0.08 -0.14 0.21 0.03 -0.05 -0.10 -0.05 12 8 0.00 -0.03 -0.33 0.39 0.03 -0.39 -0.05 -0.11 -0.04 13 8 0.25 -0.14 0.13 -0.14 0.14 0.12 -0.04 -0.02 -0.16 14 6 -0.14 -0.02 0.13 0.12 -0.04 -0.03 -0.03 0.10 -0.01 15 1 -0.16 -0.01 0.17 0.23 0.02 -0.13 0.11 0.12 -0.20 16 1 -0.21 -0.07 0.21 0.11 -0.05 -0.02 -0.15 0.11 0.04 17 6 -0.20 0.00 0.17 0.11 -0.03 -0.06 0.06 0.00 0.04 18 1 -0.32 -0.06 0.32 0.13 -0.02 -0.09 -0.07 -0.06 0.13 19 1 -0.24 0.01 0.18 0.18 0.00 -0.12 0.17 0.02 -0.03 7 8 9 A A A Frequencies -- 252.8433 296.5897 327.8865 Red. masses -- 4.6292 11.4056 3.0646 Frc consts -- 0.1744 0.5911 0.1941 IR Inten -- 13.9640 40.6550 16.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 3 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 4 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 5 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 6 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 7 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 8 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 9 1 -0.10 0.04 0.03 0.02 -0.02 -0.01 -0.01 0.03 -0.04 10 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 11 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 12 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 13 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 14 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 15 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.28 0.37 16 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 17 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 18 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 19 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 10 11 12 A A A Frequencies -- 335.0263 401.4787 427.4644 Red. masses -- 7.3137 2.5837 3.0206 Frc consts -- 0.4837 0.2454 0.3252 IR Inten -- 72.2462 0.0316 2.6934 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 4 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.16 -0.04 0.16 5 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 6 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 7 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 8 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 9 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 10 1 -0.19 0.06 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 11 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 12 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 14 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 15 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 16 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 17 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 18 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 19 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 13 14 15 A A A Frequencies -- 455.3108 491.0135 550.0956 Red. masses -- 2.7441 3.6160 3.3721 Frc consts -- 0.3352 0.5137 0.6012 IR Inten -- 7.1864 3.2584 3.2809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 3 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 4 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 5 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 6 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 7 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 8 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 9 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 10 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 11 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 12 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 13 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 14 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 15 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 16 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 17 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 18 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 19 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 16 17 18 A A A Frequencies -- 596.8174 603.7316 720.9757 Red. masses -- 1.1845 1.4057 3.5501 Frc consts -- 0.2486 0.3019 1.0873 IR Inten -- 5.4616 5.3222 5.5892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.04 -0.05 0.02 0.04 0.05 -0.02 2 6 0.05 0.02 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.02 3 6 0.00 0.01 -0.01 0.05 0.06 -0.07 0.24 0.09 -0.20 4 6 0.02 0.02 -0.04 0.04 0.05 -0.06 -0.22 -0.08 0.20 5 6 -0.06 -0.02 0.04 -0.03 -0.05 -0.03 0.02 -0.03 -0.07 6 6 0.04 -0.02 -0.01 0.01 -0.05 0.03 -0.02 -0.02 0.07 7 1 -0.13 -0.02 0.04 0.03 -0.05 -0.02 0.10 0.05 -0.05 8 1 0.08 0.02 -0.01 -0.13 -0.04 0.13 -0.32 -0.15 0.14 9 1 -0.15 -0.03 0.12 -0.08 -0.05 0.02 0.27 0.03 -0.31 10 1 0.11 -0.02 -0.05 -0.01 0.00 0.07 -0.06 -0.02 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 14 6 -0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 15 1 -0.43 -0.19 0.42 -0.21 -0.07 0.19 -0.03 0.02 0.03 16 1 0.39 0.18 -0.36 0.12 0.09 -0.13 0.30 0.17 -0.30 17 6 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 0.03 18 1 0.20 0.12 -0.20 -0.48 -0.21 0.43 0.06 0.00 0.00 19 1 -0.24 -0.09 0.20 0.37 0.21 -0.38 -0.30 -0.16 0.31 19 20 21 A A A Frequencies -- 779.3117 823.6123 840.7396 Red. masses -- 1.4036 5.1097 2.8424 Frc consts -- 0.5023 2.0422 1.1837 IR Inten -- 112.2351 0.7766 1.6331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 4 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 6 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 7 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 8 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 9 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 10 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 11 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 12 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 13 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 14 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 15 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 16 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 17 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 18 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 19 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 22 23 24 A A A Frequencies -- 856.0695 916.8284 947.1502 Red. masses -- 2.6346 1.4186 1.5577 Frc consts -- 1.1376 0.7026 0.8233 IR Inten -- 6.6448 2.7887 7.9049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 -0.02 -0.01 -0.02 2 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 0.03 0.12 0.07 3 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 -0.04 0.00 4 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 5 6 0.03 0.00 0.05 -0.07 0.01 0.06 0.03 0.02 0.05 6 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 -0.02 0.00 -0.04 7 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 8 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 -0.29 0.09 0.18 9 1 0.03 -0.06 0.10 0.56 0.07 -0.48 0.18 -0.02 -0.04 10 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 11 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 12 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 13 8 -0.10 -0.14 -0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 14 6 0.00 0.05 0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 15 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 16 1 -0.06 0.16 -0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 17 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 18 1 0.02 0.01 0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 19 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 -0.36 0.39 -0.17 25 26 27 A A A Frequencies -- 949.8996 980.5455 989.4222 Red. masses -- 1.5537 1.5748 1.5623 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4840 2.6582 47.8828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 4 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 5 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 6 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 7 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 8 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 9 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 10 1 -0.23 -0.15 0.10 0.53 -0.09 -0.40 0.24 -0.01 -0.14 11 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 12 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 13 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 14 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 15 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 16 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 17 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 18 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 19 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 28 29 30 A A A Frequencies -- 1028.5577 1039.6141 1138.6413 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0687 102.8928 7.8811 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 -0.12 -0.02 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 3 6 -0.02 -0.01 0.02 -0.04 -0.02 0.04 0.01 0.02 0.01 4 6 0.04 0.02 -0.04 -0.01 0.00 0.01 -0.03 0.00 -0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 7 1 0.02 0.00 -0.01 0.01 0.00 0.01 -0.08 -0.12 -0.23 8 1 -0.04 -0.01 0.02 -0.06 -0.01 0.02 -0.33 0.47 -0.25 9 1 0.06 0.01 -0.06 -0.03 -0.01 0.03 -0.27 0.59 -0.16 10 1 -0.03 0.01 0.02 0.02 0.00 -0.01 0.11 0.05 0.10 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 6 -0.11 -0.05 0.11 0.04 0.02 -0.04 0.01 0.01 0.02 15 1 0.45 0.20 -0.44 -0.15 -0.07 0.15 0.00 -0.02 -0.02 16 1 0.44 0.22 -0.43 -0.16 -0.07 0.15 -0.06 0.09 -0.01 17 6 0.04 0.02 -0.04 0.11 0.06 -0.11 0.00 0.00 0.00 18 1 -0.16 -0.08 0.14 -0.45 -0.22 0.42 0.00 0.00 -0.01 19 1 -0.14 -0.08 0.14 -0.44 -0.23 0.43 -0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1146.1769 1168.0355 1182.6604 Red. masses -- 1.4812 9.6088 1.0941 Frc consts -- 1.1465 7.7238 0.9017 IR Inten -- 32.0396 180.8647 7.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.03 -0.02 0.00 0.01 0.02 0.00 2 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 0.02 0.00 0.03 3 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 5 6 -0.05 -0.04 -0.03 0.01 0.06 0.04 0.01 -0.02 0.00 6 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 7 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 8 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 -0.07 0.20 -0.07 9 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 10 1 0.14 0.45 0.20 0.02 -0.04 0.00 -0.21 -0.62 -0.26 11 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 12 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 13 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 14 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 15 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 16 1 0.12 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 17 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 18 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 19 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1243.9469 1305.8596 1328.8552 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6715 15.7627 19.1386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 0.01 0.05 0.01 0.04 0.01 2 6 -0.01 -0.02 -0.04 0.02 -0.09 0.00 0.01 0.01 0.04 3 6 -0.01 0.11 0.06 0.02 0.05 0.04 0.02 -0.08 -0.02 4 6 0.08 0.00 0.08 0.03 0.02 0.04 0.06 -0.03 0.05 5 6 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 6 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 7 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 8 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 9 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 10 1 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 15 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 16 1 0.08 -0.13 0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 17 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.02 0.00 0.02 18 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 19 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 37 38 39 A A A Frequencies -- 1344.5187 1371.1286 1433.9770 Red. masses -- 1.3758 2.4257 4.2655 Frc consts -- 1.4653 2.6869 5.1678 IR Inten -- 4.7674 26.3562 10.2098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 2 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 5 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 6 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.18 7 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 8 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 9 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 10 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 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 0.01 0.01 0.00 14 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 15 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 16 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 17 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 18 1 -0.28 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 19 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2152 1600.3570 1761.1719 Red. masses -- 9.7004 8.6315 9.9170 Frc consts -- 12.7093 13.0248 18.1232 IR Inten -- 233.4225 50.8979 3.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 2 6 -0.21 0.10 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 3 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 4 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 5 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 6 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 8 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 9 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 10 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 11 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 15 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 16 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 17 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 18 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 19 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 43 44 45 A A A Frequencies -- 1767.6476 2723.0420 2728.1450 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0450 4.7818 4.8015 IR Inten -- 3.6752 37.0249 40.8706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.48 -0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 0.07 -0.09 0.03 0.04 0.08 0.13 0.00 0.00 0.00 9 1 -0.04 0.01 -0.03 0.01 0.01 0.01 -0.06 -0.07 -0.08 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 15 1 0.07 -0.05 0.05 -0.05 0.04 -0.04 0.50 -0.40 0.33 16 1 -0.07 -0.02 -0.08 -0.03 -0.04 -0.05 0.26 0.40 0.47 17 6 -0.39 0.18 -0.31 0.00 0.08 0.04 0.00 0.01 0.00 18 1 -0.09 0.27 0.03 0.31 -0.65 -0.02 0.03 -0.07 0.00 19 1 -0.11 -0.17 -0.20 -0.30 -0.32 -0.48 -0.03 -0.04 -0.05 46 47 48 A A A Frequencies -- 2736.1098 2743.3520 2753.0374 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1502 23.7532 127.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 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 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 7 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 8 1 0.26 0.49 0.79 0.03 0.05 0.09 -0.01 -0.02 -0.03 9 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 10 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.01 0.00 0.01 -0.01 0.00 0.00 15 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 16 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 19 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0580 2779.5128 2788.2682 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8614 4.8026 4.8297 IR Inten -- 213.3710 220.5066 122.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 8 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 9 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 10 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 -0.01 0.03 0.01 0.01 -0.05 -0.01 15 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.43 0.30 -0.30 16 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 17 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 18 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 19 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 ------------------- - 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 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 -- 1393.030621638.119771927.10572 X 0.99025 -0.11588 0.07725 Y 0.11436 0.99315 0.02384 Z -0.07948 -0.01478 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04495 Rotational constants (GHZ): 1.29555 1.10172 0.93650 1 imaginary frequencies ignored. Zero-point vibrational energy 344638.0 (Joules/Mol) 82.37047 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.80 140.43 211.11 260.95 319.70 (Kelvin) 363.78 426.73 471.75 482.03 577.64 615.03 655.09 706.46 791.46 858.69 868.63 1037.32 1121.25 1184.99 1209.64 1231.69 1319.11 1362.74 1366.69 1410.78 1423.56 1479.86 1495.77 1638.25 1649.09 1680.54 1701.58 1789.76 1878.84 1911.92 1934.46 1972.75 2063.17 2145.52 2302.55 2533.93 2543.25 3917.85 3925.19 3936.65 3947.07 3961.00 3986.93 3999.09 4011.69 Zero-point correction= 0.131266 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095521 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.799 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.669 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.714 Vibration 4 0.630 1.865 2.314 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.270 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115781D-43 -43.936361 -101.167210 Total V=0 0.276400D+17 16.441538 37.858041 Vib (Bot) 0.180166D-57 -57.744327 -132.961227 Vib (Bot) 1 0.387126D+01 0.587852 1.353579 Vib (Bot) 2 0.210368D+01 0.322980 0.743690 Vib (Bot) 3 0.138324D+01 0.140896 0.324425 Vib (Bot) 4 0.110690D+01 0.044108 0.101561 Vib (Bot) 5 0.889378D+00 -0.050914 -0.117233 Vib (Bot) 6 0.770863D+00 -0.113023 -0.260245 Vib (Bot) 7 0.642437D+00 -0.192169 -0.442486 Vib (Bot) 8 0.570589D+00 -0.243676 -0.561086 Vib (Bot) 9 0.555973D+00 -0.254946 -0.587035 Vib (Bot) 10 0.443469D+00 -0.353137 -0.813128 Vib (Bot) 11 0.408415D+00 -0.388898 -0.895471 Vib (Bot) 12 0.375010D+00 -0.425957 -0.980803 Vib (Bot) 13 0.337382D+00 -0.471878 -1.086539 Vib (Bot) 14 0.285256D+00 -0.544765 -1.254368 Vib (Bot) 15 0.251012D+00 -0.600306 -1.382255 Vib (Bot) 16 0.246378D+00 -0.608397 -1.400887 Vib (V=0) 0.430102D+03 2.633572 6.064023 Vib (V=0) 1 0.440341D+01 0.643789 1.482380 Vib (V=0) 2 0.266229D+01 0.425255 0.979185 Vib (V=0) 3 0.197083D+01 0.294649 0.678455 Vib (V=0) 4 0.171459D+01 0.234160 0.539173 Vib (V=0) 5 0.152029D+01 0.181927 0.418902 Vib (V=0) 6 0.141882D+01 0.151927 0.349825 Vib (V=0) 7 0.131408D+01 0.118622 0.273136 Vib (V=0) 8 0.125866D+01 0.099910 0.230051 Vib (V=0) 9 0.124773D+01 0.096122 0.221329 Vib (V=0) 10 0.116833D+01 0.067565 0.155575 Vib (V=0) 11 0.114560D+01 0.059034 0.135931 Vib (V=0) 12 0.112501D+01 0.051155 0.117788 Vib (V=0) 13 0.110318D+01 0.042647 0.098197 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750676D+06 5.875452 13.528729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003742 -0.000007395 -0.000046443 2 6 -0.000006661 0.000020765 0.000035903 3 6 -0.000006424 0.000001804 0.000002055 4 6 -0.000000119 0.000003280 0.000004023 5 6 -0.000017089 0.000020183 0.000012744 6 6 0.000014689 -0.000043681 -0.000000413 7 1 -0.000004545 -0.000001550 0.000000636 8 1 -0.000005772 0.000003714 0.000004827 9 1 -0.000001149 0.000002088 -0.000000643 10 1 -0.000001962 -0.000001997 0.000002118 11 16 0.000003685 0.000035325 -0.000039865 12 8 -0.000014194 0.000009937 0.000009512 13 8 0.000040004 -0.000040547 0.000019011 14 6 0.000001272 -0.000000981 -0.000000883 15 1 0.000000123 0.000000166 -0.000000030 16 1 -0.000000471 0.000000175 0.000000319 17 6 0.000002164 -0.000001385 -0.000002911 18 1 0.000000405 -0.000000025 -0.000000249 19 1 -0.000000214 0.000000124 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046443 RMS 0.000015689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049047 RMS 0.000011101 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 --- -0.07507 0.00215 0.01082 0.01162 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04215 0.04429 0.04713 Eigenvalues --- 0.05455 0.07221 0.07906 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15128 0.16089 Eigenvalues --- 0.18495 0.22392 0.25906 0.26451 0.26827 Eigenvalues --- 0.26896 0.27041 0.27598 0.27924 0.28068 Eigenvalues --- 0.28523 0.36633 0.37091 0.39172 0.44804 Eigenvalues --- 0.50193 0.53859 0.62505 0.75612 0.76648 Eigenvalues --- 0.81713 Eigenvectors required to have negative eigenvalues: R6 R15 D28 D36 R2 1 -0.76455 0.23270 -0.18910 0.18348 -0.16947 D37 R1 R11 D1 D30 1 0.16458 0.16236 0.15567 -0.15013 -0.14110 Angle between quadratic step and forces= 83.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016571 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00004 0.00000 -0.00003 -0.00003 2.63214 R2 2.66448 -0.00002 0.00000 0.00005 0.00005 2.66454 R3 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81135 0.00000 0.00000 -0.00003 -0.00003 2.81132 R5 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 3.62370 -0.00003 0.00000 0.00055 0.00055 3.62425 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00001 0.00000 0.00000 0.00000 2.79568 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62154 0.00003 0.00000 -0.00001 -0.00001 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.69536 0.00001 0.00000 -0.00002 -0.00002 2.69534 R15 2.78082 0.00005 0.00000 -0.00003 -0.00003 2.78079 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A1 2.05869 0.00000 0.00000 0.00003 0.00003 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10182 0.00000 0.00000 -0.00006 -0.00006 2.10176 A4 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A5 2.11127 -0.00001 0.00000 0.00008 0.00008 2.11134 A6 1.67344 0.00001 0.00000 -0.00005 -0.00005 1.67340 A7 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A8 1.63242 -0.00002 0.00000 -0.00006 -0.00006 1.63235 A9 1.66859 0.00001 0.00000 -0.00018 -0.00018 1.66841 A10 2.01003 -0.00001 0.00000 0.00004 0.00004 2.01007 A11 2.10676 0.00000 0.00000 -0.00002 -0.00002 2.10675 A12 2.16632 0.00000 0.00000 -0.00002 -0.00002 2.16630 A13 2.01142 0.00000 0.00000 0.00001 0.00001 2.01144 A14 2.15277 0.00000 0.00000 -0.00001 -0.00001 2.15277 A15 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A16 2.08795 0.00000 0.00000 0.00003 0.00003 2.08798 A17 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A18 2.10210 0.00000 0.00000 0.00002 0.00002 2.10212 A19 2.08929 -0.00001 0.00000 0.00001 0.00001 2.08930 A20 2.08360 0.00000 0.00000 -0.00004 -0.00004 2.08356 A21 2.10311 0.00001 0.00000 0.00002 0.00002 2.10313 A22 2.28098 0.00000 0.00000 0.00010 0.00010 2.28108 A23 2.09591 -0.00003 0.00000 -0.00008 -0.00008 2.09583 A24 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A26 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A27 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A28 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A29 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 -0.53191 0.00000 0.00000 0.00010 0.00010 -0.53181 D2 2.91680 -0.00001 0.00000 -0.00023 -0.00023 2.91657 D3 1.16880 -0.00002 0.00000 0.00000 0.00000 1.16880 D4 2.77148 0.00001 0.00000 0.00029 0.00029 2.77177 D5 -0.06299 0.00000 0.00000 -0.00004 -0.00004 -0.06303 D6 -1.81099 -0.00001 0.00000 0.00019 0.00019 -1.81080 D7 0.02230 0.00000 0.00000 0.00003 0.00003 0.02233 D8 -2.99142 0.00000 0.00000 0.00011 0.00011 -2.99131 D9 3.00300 -0.00001 0.00000 -0.00016 -0.00016 3.00284 D10 -0.01073 0.00000 0.00000 -0.00007 -0.00007 -0.01080 D11 0.51201 0.00000 0.00000 -0.00006 -0.00006 0.51195 D12 -2.61757 0.00000 0.00000 0.00009 0.00009 -2.61748 D13 -2.92537 0.00001 0.00000 0.00027 0.00027 -2.92510 D14 0.22823 0.00001 0.00000 0.00042 0.00042 0.22865 D15 -1.21237 0.00000 0.00000 0.00003 0.00003 -1.21234 D16 1.94124 0.00000 0.00000 0.00018 0.00018 1.94142 D17 -1.12007 -0.00002 0.00000 -0.00030 -0.00030 -1.12037 D18 0.97782 -0.00002 0.00000 -0.00032 -0.00032 0.97750 D19 3.03389 -0.00002 0.00000 -0.00034 -0.00034 3.03355 D20 -0.01285 0.00000 0.00000 -0.00009 -0.00009 -0.01294 D21 -3.13844 0.00000 0.00000 -0.00004 -0.00004 -3.13848 D22 3.11626 0.00000 0.00000 -0.00024 -0.00024 3.11602 D23 -0.00933 0.00000 0.00000 -0.00019 -0.00019 -0.00952 D24 3.12228 0.00000 0.00000 -0.00011 -0.00011 3.12218 D25 -0.02141 0.00000 0.00000 -0.00012 -0.00012 -0.02153 D26 -0.00617 0.00000 0.00000 0.00005 0.00005 -0.00612 D27 3.13332 0.00000 0.00000 0.00004 0.00004 3.13336 D28 -0.47646 0.00000 0.00000 0.00021 0.00021 -0.47625 D29 3.04035 0.00000 0.00000 0.00001 0.00001 3.04035 D30 2.64947 0.00000 0.00000 0.00016 0.00016 2.64963 D31 -0.11690 0.00000 0.00000 -0.00005 -0.00005 -0.11695 D32 -0.00747 0.00000 0.00000 -0.00003 -0.00003 -0.00750 D33 -3.13872 0.00000 0.00000 -0.00003 -0.00003 -3.13875 D34 -3.13210 0.00000 0.00000 0.00002 0.00002 -3.13208 D35 0.01983 0.00000 0.00000 0.00003 0.00003 0.01985 D36 0.49174 0.00000 0.00000 -0.00018 -0.00018 0.49156 D37 -2.77917 0.00000 0.00000 -0.00027 -0.00027 -2.77944 D38 -3.04098 0.00000 0.00000 0.00003 0.00003 -3.04095 D39 -0.02871 -0.00001 0.00000 -0.00006 -0.00006 -0.02877 D40 -1.84457 -0.00003 0.00000 -0.00037 -0.00037 -1.84495 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-7.332677D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,13) 1.9176 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,17) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4263 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(14,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9543 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9609 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4252 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5459 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9667 -DE/DX = 0.0 ! ! A6 A(1,2,13) 95.8812 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2148 -DE/DX = 0.0 ! ! A8 A(3,2,13) 93.5306 -DE/DX = 0.0 ! ! A9 A(8,2,13) 95.6032 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1664 -DE/DX = 0.0 ! ! A11 A(2,3,17) 120.7087 -DE/DX = 0.0 ! ! A12 A(4,3,17) 124.121 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.246 -DE/DX = 0.0 ! ! A14 A(3,4,14) 123.3449 -DE/DX = 0.0 ! ! A15 A(5,4,14) 121.4026 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6306 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.2516 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4416 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7074 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3814 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4994 -DE/DX = 0.0 ! ! A22 A(12,11,13) 130.6908 -DE/DX = 0.0 ! ! A23 A(2,13,11) 120.0868 -DE/DX = 0.0 ! ! A24 A(4,14,15) 123.6917 -DE/DX = 0.0 ! ! A25 A(4,14,16) 123.2966 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0094 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.4149 -DE/DX = 0.0 ! ! A28 A(3,17,19) 123.5077 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0773 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4765 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.1205 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 66.9671 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 158.7942 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.6089 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -103.7622 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2779 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -171.3958 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 172.059 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6147 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.336 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -149.9755 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -167.6116 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 13.0768 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -69.4636 -DE/DX = 0.0 ! ! D16 D(13,2,3,17) 111.2248 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) -64.1754 -DE/DX = 0.0 ! ! D18 D(3,2,13,11) 56.0251 -DE/DX = 0.0 ! ! D19 D(8,2,13,11) 173.8292 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7362 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -179.8196 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) 178.5488 -DE/DX = 0.0 ! ! D23 D(17,3,4,14) -0.5346 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 178.8936 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -1.2269 -DE/DX = 0.0 ! ! D26 D(4,3,17,18) -0.3538 -DE/DX = 0.0 ! ! D27 D(4,3,17,19) 179.5258 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2992 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 174.1991 -DE/DX = 0.0 ! ! D30 D(14,4,5,6) 151.8036 -DE/DX = 0.0 ! ! D31 D(14,4,5,9) -6.698 -DE/DX = 0.0 ! ! D32 D(3,4,14,15) -0.4277 -DE/DX = 0.0 ! ! D33 D(3,4,14,16) -179.8354 -DE/DX = 0.0 ! ! D34 D(5,4,14,15) -179.4564 -DE/DX = 0.0 ! ! D35 D(5,4,14,16) 1.1359 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1747 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -159.2349 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.2353 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.6448 -DE/DX = 0.0 ! ! D40 D(12,11,13,2) -105.6861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|AC4515|08-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.5679168582,-2.0281112809,-0.5447671482|C,1 .0154306299,-1.308364252,0.56059782|C,1.4137136146,0.1156181292,0.3965 793445|C,0.708865966,0.8484126702,-0.6884503548|C,-0.2717544559,0.0494 639243,-1.4557331794|C,-0.1025036728,-1.3230643047,-1.5653055821|H,0.5 954904366,-3.1121620501,-0.5530674843|H,1.3494470261,-1.8191383893,1.4 65803514|H,-0.8682455245,0.592876746,-2.1891959861|H,-0.5855769096,-1. 8777308887,-2.3702969582|S,-1.6261007347,-0.0129603574,0.4341386233|O, -2.0057475252,1.35085082,0.6081513695|O,-0.7277855646,-0.8674254172,1. 2268347925|C,0.9428894059,2.1363929982,-0.9810757129|H,1.6554135465,2. 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 09:53:24 2018.