Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8284. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_CT_REACTANTSOPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- EX3_CT_REACTANTSOPT ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.50092 -0.26703 0. C -1.50087 1.24626 0.00006 C -0.21232 1.92875 -0.00006 C 0.93643 1.22123 -0.00021 C 0.93637 -0.24219 -0.00028 C -0.21243 -0.94963 -0.00018 C -2.7341 -0.79376 0.00011 C -2.73401 1.77306 0.00021 H -0.22984 3.01949 -0.00001 H 1.91083 1.71286 -0.00029 H 1.91074 -0.73389 -0.00041 H -0.23003 -2.04037 -0.00023 H -3.0027 -1.8371 0.00008 H -3.00269 2.81635 0.00024 S -4.77603 0.49132 -0.13017 O -5.50635 0.49144 -1.37631 O -5.50597 0.49135 1.1162 Add virtual bond connecting atoms S15 and C7 Dist= 4.57D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.56D+00. The following ModRedundant input section has been read: B 7 15 F B 8 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5133 estimate D2E/DX2 ! ! R2 R(1,6) 1.4581 estimate D2E/DX2 ! ! R3 R(1,7) 1.341 estimate D2E/DX2 ! ! R4 R(2,3) 1.4581 estimate D2E/DX2 ! ! R5 R(2,8) 1.341 estimate D2E/DX2 ! ! R6 R(3,4) 1.3491 estimate D2E/DX2 ! ! R7 R(3,9) 1.0909 estimate D2E/DX2 ! ! R8 R(4,5) 1.4634 estimate D2E/DX2 ! ! R9 R(4,10) 1.0914 estimate D2E/DX2 ! ! R10 R(5,6) 1.3492 estimate D2E/DX2 ! ! R11 R(5,11) 1.0914 estimate D2E/DX2 ! ! R12 R(6,12) 1.0909 estimate D2E/DX2 ! ! R13 R(7,13) 1.0774 estimate D2E/DX2 ! ! R14 R(7,15) 2.4162 Frozen ! ! R15 R(8,14) 1.0773 estimate D2E/DX2 ! ! R16 R(8,15) 2.4145 Frozen ! ! R17 R(15,16) 1.4444 estimate D2E/DX2 ! ! R18 R(15,17) 1.4444 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.911 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.1305 estimate D2E/DX2 ! ! A3 A(6,1,7) 128.9586 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.9103 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.1305 estimate D2E/DX2 ! ! A6 A(3,2,8) 128.9593 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4627 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.9879 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.5495 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.6267 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.5981 estimate D2E/DX2 ! ! A12 A(5,4,10) 116.7752 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6272 estimate D2E/DX2 ! ! A14 A(4,5,11) 116.775 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.5977 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4622 estimate D2E/DX2 ! ! A17 A(1,6,12) 116.9884 estimate D2E/DX2 ! ! A18 A(5,6,12) 122.5494 estimate D2E/DX2 ! ! A19 A(1,7,13) 127.565 estimate D2E/DX2 ! ! A20 A(1,7,15) 124.6292 estimate D2E/DX2 ! ! A21 A(13,7,15) 107.721 estimate D2E/DX2 ! ! A22 A(2,8,14) 127.5741 estimate D2E/DX2 ! ! A23 A(2,8,15) 124.6936 estimate D2E/DX2 ! ! A24 A(14,8,15) 107.6473 estimate D2E/DX2 ! ! A25 A(7,15,8) 64.195 estimate D2E/DX2 ! ! A26 A(7,15,16) 118.286 estimate D2E/DX2 ! ! A27 A(7,15,17) 112.369 estimate D2E/DX2 ! ! A28 A(8,15,16) 118.3054 estimate D2E/DX2 ! ! A29 A(8,15,17) 112.3836 estimate D2E/DX2 ! ! A30 A(16,15,17) 119.2714 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0005 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9992 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9999 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0005 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9995 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9998 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0001 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 179.9987 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 3.765 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -0.0007 estimate D2E/DX2 ! ! D12 D(6,1,7,15) -176.2344 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.9997 estimate D2E/DX2 ! ! D15 D(8,2,3,4) -179.9996 estimate D2E/DX2 ! ! D16 D(8,2,3,9) 0.0007 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -179.9981 estimate D2E/DX2 ! ! D18 D(1,2,8,15) -3.7701 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 0.0015 estimate D2E/DX2 ! ! D20 D(3,2,8,15) 176.2295 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0004 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9995 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -179.9998 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.0003 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.0004 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.9994 estimate D2E/DX2 ! ! D27 D(10,4,5,6) 179.9995 estimate D2E/DX2 ! ! D28 D(10,4,5,11) -0.0007 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9999 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -179.9999 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.0001 estimate D2E/DX2 ! ! D33 D(1,7,15,8) -4.0889 estimate D2E/DX2 ! ! D34 D(1,7,15,16) 105.6608 estimate D2E/DX2 ! ! D35 D(1,7,15,17) -109.0649 estimate D2E/DX2 ! ! D36 D(13,7,15,8) 179.0446 estimate D2E/DX2 ! ! D37 D(13,7,15,16) -71.2058 estimate D2E/DX2 ! ! D38 D(13,7,15,17) 74.0685 estimate D2E/DX2 ! ! D39 D(2,8,15,7) 4.0919 estimate D2E/DX2 ! ! D40 D(2,8,15,16) -105.6287 estimate D2E/DX2 ! ! D41 D(2,8,15,17) 109.0454 estimate D2E/DX2 ! ! D42 D(14,8,15,7) -179.0447 estimate D2E/DX2 ! ! D43 D(14,8,15,16) 71.2348 estimate D2E/DX2 ! ! D44 D(14,8,15,17) -74.0911 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500921 -0.267035 0.000000 2 6 0 -1.500871 1.246255 0.000058 3 6 0 -0.212318 1.928750 -0.000056 4 6 0 0.936431 1.221234 -0.000209 5 6 0 0.936373 -0.242189 -0.000275 6 6 0 -0.212429 -0.949627 -0.000177 7 6 0 -2.734104 -0.793759 0.000112 8 6 0 -2.734011 1.773057 0.000205 9 1 0 -0.229843 3.019492 -0.000008 10 1 0 1.910834 1.712862 -0.000288 11 1 0 1.910741 -0.733893 -0.000410 12 1 0 -0.230029 -2.040367 -0.000226 13 1 0 -3.002697 -1.837102 0.000081 14 1 0 -3.002695 2.816352 0.000244 15 16 0 -4.776029 0.491324 -0.130169 16 8 0 -5.506347 0.491443 -1.376312 17 8 0 -5.505971 0.491348 1.116197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513290 0.000000 3 C 2.545971 1.458139 0.000000 4 C 2.855806 2.437430 1.349149 0.000000 5 C 2.437421 2.855805 2.456108 1.463423 0.000000 6 C 1.458130 2.545973 2.878377 2.456118 1.349153 7 C 1.340962 2.383804 3.710992 4.187245 3.711688 8 C 2.383797 1.340953 2.526495 3.711691 4.187235 9 H 3.523762 2.181715 1.090883 2.143345 3.463903 10 H 3.944625 3.443465 2.134100 1.091402 2.184445 11 H 3.443457 3.944627 3.405444 2.184445 1.091405 12 H 2.181713 3.523766 3.969157 3.463910 2.143347 13 H 2.172658 3.429661 4.686988 4.986998 4.249708 14 H 3.429665 2.172713 2.928146 4.249837 4.987076 15 S 3.364281 3.363561 4.786500 5.760370 5.760768 16 O 4.302669 4.302089 5.655676 6.628397 6.628751 17 O 4.226283 4.225693 5.597759 6.579030 6.579391 6 7 8 9 10 6 C 0.000000 7 C 2.526488 0.000000 8 C 3.710982 2.566816 0.000000 9 H 3.969157 4.562040 2.797223 0.000000 10 H 3.405451 5.278124 4.645235 2.507943 0.000000 11 H 2.134102 4.645231 5.278117 4.320879 2.446755 12 H 1.090882 2.797217 4.562031 5.059859 4.320882 13 H 2.928004 1.077361 3.620144 5.592426 6.061768 14 H 4.687023 3.620089 1.077337 2.780283 5.035917 15 S 4.787451 2.416168 2.414472 5.203497 6.798762 16 O 5.656501 3.351361 3.350101 6.010552 7.641981 17 O 5.598597 3.252752 3.251458 5.956085 7.599186 11 12 13 14 15 11 H 0.000000 12 H 2.507941 0.000000 13 H 5.035766 2.780109 0.000000 14 H 6.061856 5.592441 4.653454 0.000000 15 S 6.799330 5.205042 2.929717 2.927025 0.000000 16 O 7.642496 6.011922 3.685762 3.683528 1.444381 17 O 7.599714 5.957478 3.596356 3.594077 1.444383 16 17 16 O 0.000000 17 O 2.492509 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.933863 0.756924 -0.026068 2 6 0 0.933340 -0.756366 -0.026086 3 6 0 2.221259 -1.439350 0.004968 4 6 0 3.369943 -0.732269 0.032670 5 6 0 3.370439 0.731154 0.032697 6 6 0 2.222239 1.439027 0.005012 7 6 0 -0.298762 1.284115 -0.055788 8 6 0 -0.299642 -1.282701 -0.055812 9 1 0 2.203326 -2.530085 0.004527 10 1 0 4.343876 -1.224266 0.056145 11 1 0 4.344709 1.222489 0.056202 12 1 0 2.205057 2.529774 0.004611 13 1 0 -0.566882 2.327560 -0.062229 14 1 0 -0.568644 -2.325894 -0.062272 15 16 0 -2.343714 -0.000190 0.025487 16 8 0 -3.103726 0.000012 1.253745 17 8 0 -3.043535 0.000020 -1.238037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6257348 0.5107640 0.4669454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.764744928557 1.430378417816 -0.049261947101 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 1.763756082814 -1.429325074318 -0.049295539837 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 4.197572003113 -2.719976502011 0.009387971912 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 6.368268455713 -1.383787874828 0.061737449020 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 6.369206040709 1.381680657321 0.061788221439 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 4.199422336559 2.719367428678 0.009471323421 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 C7 Shell 7 SP 6 bf 25 - 28 -0.564578868470 2.426625680239 -0.105423105401 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 C8 Shell 8 SP 6 bf 29 - 32 -0.566240901167 -2.423953314671 -0.105469552238 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 H9 Shell 9 S 6 bf 33 - 33 4.163683554065 -4.781167465702 0.008555675771 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 34 - 34 8.208736473578 -2.313527971628 0.106099078176 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 H11 Shell 11 S 6 bf 35 - 35 8.210311035518 2.310168632386 0.106206159459 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 H12 Shell 12 S 6 bf 36 - 36 4.166953228867 4.780579770323 0.008712616748 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.071252573935 4.398450444676 -0.117595850715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.074580716651 -4.395302562531 -0.117677026934 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 S15 Shell 15 SPD 6 bf 39 - 47 -4.428976840134 -0.000358199049 0.048163566488 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 O16 Shell 16 SP 6 bf 48 - 51 -5.865191995606 0.000022135952 2.369235022111 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 O17 Shell 17 SP 6 bf 52 - 55 -5.751448257676 0.000037092534 -2.339550852561 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 305.6322053013 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.178935397483 A.U. after 26 cycles NFock= 25 Conv=0.84D-08 -V/T= 1.0056 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18783 -1.09402 -1.08969 -0.99961 -0.97930 Alpha occ. eigenvalues -- -0.87998 -0.82419 -0.76398 -0.73952 -0.70260 Alpha occ. eigenvalues -- -0.62585 -0.59325 -0.58890 -0.56686 -0.55424 Alpha occ. eigenvalues -- -0.54450 -0.53482 -0.50287 -0.49735 -0.47745 Alpha occ. eigenvalues -- -0.45833 -0.45197 -0.44767 -0.40342 -0.40192 Alpha occ. eigenvalues -- -0.39264 -0.32290 -0.32025 Alpha virt. eigenvalues -- -0.08490 -0.03182 -0.00777 0.03242 0.03798 Alpha virt. eigenvalues -- 0.06117 0.08176 0.09053 0.13428 0.14774 Alpha virt. eigenvalues -- 0.15194 0.16492 0.18466 0.19249 0.19733 Alpha virt. eigenvalues -- 0.20957 0.21083 0.21541 0.21601 0.22112 Alpha virt. eigenvalues -- 0.22279 0.22564 0.23866 0.23948 0.24048 Alpha virt. eigenvalues -- 0.26051 0.28685 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18783 -1.09402 -1.08969 -0.99961 -0.97930 1 1 C 1S -0.00028 0.01916 0.36760 0.36988 0.27280 2 1PX -0.00576 0.00100 0.07173 -0.17613 0.04891 3 1PY -0.00161 -0.00290 -0.05113 -0.05480 0.17228 4 1PZ 0.00004 -0.00250 0.00222 -0.00349 0.00140 5 2 C 1S -0.00029 0.01917 0.36783 0.37083 -0.27165 6 1PX -0.00577 0.00100 0.07176 -0.17614 -0.04913 7 1PY 0.00161 0.00289 0.05097 0.05436 0.17251 8 1PZ 0.00004 -0.00251 0.00222 -0.00349 -0.00140 9 3 C 1S -0.00378 0.01548 0.36428 -0.09640 -0.44694 10 1PX 0.00007 -0.00037 0.01060 -0.19025 -0.00026 11 1PY -0.00098 0.00552 0.12774 -0.03337 -0.01200 12 1PZ 0.00002 -0.00036 0.00041 -0.00453 -0.00015 13 4 C 1S -0.00286 0.01472 0.36520 -0.34941 -0.23613 14 1PX 0.00127 -0.00517 -0.12053 0.00607 0.10321 15 1PY -0.00022 0.00201 0.04918 -0.05613 0.16053 16 1PZ 0.00003 -0.00015 -0.00281 0.00012 0.00242 17 5 C 1S -0.00286 0.01471 0.36508 -0.34973 0.23541 18 1PX 0.00127 -0.00517 -0.12053 0.00632 -0.10321 19 1PY 0.00022 -0.00201 -0.04917 0.05589 0.16074 20 1PZ 0.00003 -0.00015 -0.00281 0.00013 -0.00241 21 6 C 1S -0.00378 0.01547 0.36408 -0.09732 0.44697 22 1PX 0.00007 -0.00037 0.01054 -0.19001 -0.00025 23 1PY 0.00098 -0.00552 -0.12772 0.03352 -0.01199 24 1PZ 0.00002 -0.00036 0.00040 -0.00452 0.00014 25 7 C 1S 0.01887 0.01162 0.13838 0.31300 0.18715 26 1PX -0.02172 0.00279 0.09733 0.13036 0.10374 27 1PY -0.01082 -0.00401 -0.04663 -0.08370 0.01598 28 1PZ 0.00058 -0.00802 0.00306 0.00430 0.00288 29 8 C 1S 0.01894 0.01164 0.13857 0.31389 -0.18638 30 1PX -0.02179 0.00279 0.09747 0.13080 -0.10336 31 1PY 0.01084 0.00401 0.04656 0.08356 0.01631 32 1PZ 0.00059 -0.00805 0.00307 0.00431 -0.00287 33 9 H 1S -0.00117 0.00471 0.11023 -0.02419 -0.19798 34 10 H 1S -0.00074 0.00430 0.10943 -0.14367 -0.09751 35 11 H 1S -0.00074 0.00430 0.10938 -0.14377 0.09717 36 12 H 1S -0.00117 0.00471 0.11016 -0.02461 0.19801 37 13 H 1S 0.00806 0.00371 0.03805 0.09692 0.08493 38 14 H 1S 0.00812 0.00372 0.03812 0.09731 -0.08471 39 15 S 1S 0.60599 0.01193 0.01333 0.04261 0.00003 40 1PX -0.23986 0.00803 0.01583 0.06262 0.00004 41 1PY 0.00004 0.00000 -0.00001 -0.00006 0.01072 42 1PZ 0.00196 -0.45188 0.02070 0.00354 0.00000 43 1D 0 0.07793 0.00526 -0.00077 -0.00600 0.00000 44 1D+1 -0.00420 0.10369 -0.00483 -0.00108 0.00000 45 1D-1 0.00000 -0.00002 0.00000 0.00000 0.00001 46 1D+2 0.02559 -0.00192 0.00100 0.00128 0.00000 47 1D-2 -0.00001 0.00000 0.00000 -0.00001 0.00075 48 16 O 1S 0.46771 -0.58861 0.02594 -0.02156 -0.00002 49 1PX 0.11997 -0.12620 0.00863 0.01015 0.00001 50 1PY -0.00004 0.00004 0.00000 -0.00001 0.00230 51 1PZ -0.24620 0.14075 -0.00661 0.00391 0.00000 52 17 O 1S 0.44840 0.60069 -0.02908 -0.03275 -0.00002 53 1PX 0.10342 0.12263 -0.00274 0.00899 0.00001 54 1PY -0.00004 -0.00004 0.00000 -0.00001 0.00228 55 1PZ 0.24663 0.15619 -0.00687 -0.00578 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.87998 -0.82419 -0.76398 -0.73952 -0.70260 1 1 C 1S -0.25349 -0.05315 -0.13520 -0.13354 -0.13791 2 1PX 0.16107 -0.26719 0.01776 -0.12701 -0.21269 3 1PY -0.15122 -0.03057 0.17058 0.25854 -0.07742 4 1PZ 0.00343 -0.00554 0.00160 -0.00404 -0.00469 5 2 C 1S 0.25287 -0.05361 -0.13574 -0.13377 0.13757 6 1PX -0.16120 -0.26719 0.01746 -0.12732 0.21214 7 1PY -0.15131 0.03102 -0.17031 -0.25836 -0.07821 8 1PZ -0.00343 -0.00553 0.00159 -0.00405 0.00467 9 3 C 1S -0.16063 -0.27544 0.18698 0.11119 0.17048 10 1PX -0.22544 0.12668 0.03473 0.05509 -0.27259 11 1PY -0.01384 0.03631 -0.13404 -0.19131 -0.03054 12 1PZ -0.00544 0.00315 0.00121 0.00115 -0.00659 13 4 C 1S -0.25280 0.28213 -0.06268 0.02144 -0.24521 14 1PX 0.04091 0.21804 -0.07882 0.04653 -0.11119 15 1PY 0.16390 0.16705 -0.14395 -0.11503 0.14459 16 1PZ 0.00096 0.00529 -0.00177 0.00103 -0.00267 17 5 C 1S 0.25333 0.28176 -0.06318 0.02122 0.24540 18 1PX -0.04065 0.21786 -0.07882 0.04652 0.11160 19 1PY 0.16379 -0.16742 0.14370 0.11487 0.14480 20 1PZ -0.00095 0.00528 -0.00177 0.00103 0.00268 21 6 C 1S 0.16053 -0.27535 0.18711 0.11132 -0.17025 22 1PX 0.22574 0.12621 0.03421 0.05495 0.27275 23 1PY -0.01397 -0.03638 0.13400 0.19125 -0.03011 24 1PZ 0.00545 0.00314 0.00120 0.00115 0.00660 25 7 C 1S -0.38343 0.25581 0.12242 0.24336 0.30311 26 1PX -0.11781 -0.02681 -0.11005 0.01457 -0.11244 27 1PY -0.02943 -0.03328 0.08456 0.16999 0.09634 28 1PZ -0.00387 0.00183 0.00169 -0.00141 -0.00092 29 8 C 1S 0.38343 0.25574 0.12287 0.24350 -0.30253 30 1PX 0.11756 -0.02713 -0.11077 0.01441 0.11255 31 1PY -0.02972 0.03326 -0.08472 -0.17022 0.09617 32 1PZ 0.00387 0.00183 0.00169 -0.00142 0.00092 33 9 H 1S -0.06101 -0.14426 0.16474 0.16677 0.10145 34 10 H 1S -0.13271 0.19697 -0.03239 0.06623 -0.21492 35 11 H 1S 0.13299 0.19671 -0.03275 0.06604 0.21525 36 12 H 1S 0.06098 -0.14420 0.16480 0.16683 -0.10097 37 13 H 1S -0.18274 0.11237 0.12470 0.21579 0.22931 38 14 H 1S 0.18285 0.11241 0.12517 0.21598 -0.22897 39 15 S 1S 0.00016 0.16114 0.42068 -0.29025 0.00028 40 1PX 0.00015 0.11071 0.11652 -0.01159 -0.00011 41 1PY -0.04294 -0.00010 -0.00025 -0.00009 0.11541 42 1PZ 0.00000 0.00224 0.00531 -0.00437 0.00001 43 1D 0 -0.00002 -0.01095 -0.00958 -0.00006 0.00001 44 1D+1 0.00000 -0.00082 -0.00061 0.00001 0.00000 45 1D-1 0.00013 0.00000 0.00000 0.00000 -0.00051 46 1D+2 0.00000 -0.00166 -0.00669 0.00087 0.00000 47 1D-2 -0.00462 -0.00001 -0.00002 -0.00001 0.00722 48 16 O 1S -0.00011 -0.11923 -0.38122 0.29537 -0.00036 49 1PX 0.00004 0.04802 0.14164 -0.10162 0.00011 50 1PY -0.01082 -0.00003 -0.00012 -0.00002 0.05129 51 1PZ -0.00001 -0.02734 -0.17172 0.16563 -0.00027 52 17 O 1S -0.00012 -0.12556 -0.38142 0.28920 -0.00034 53 1PX 0.00004 0.04688 0.12992 -0.08847 0.00009 54 1PY -0.01092 -0.00004 -0.00012 -0.00002 0.05171 55 1PZ 0.00001 0.02828 0.17373 -0.16541 0.00027 11 12 13 14 15 O O O O O Eigenvalues -- -0.62585 -0.59325 -0.58890 -0.56686 -0.55424 1 1 C 1S 0.06570 -0.20456 -0.07995 0.00342 0.10178 2 1PX -0.15252 0.11570 -0.18061 0.00961 0.06717 3 1PY -0.07341 -0.06075 -0.22326 0.00245 0.01821 4 1PZ -0.00362 0.00313 -0.00202 -0.02392 0.00319 5 2 C 1S 0.06621 0.20455 -0.07863 0.00344 -0.10186 6 1PX -0.15321 -0.11461 -0.18110 0.00961 -0.06723 7 1PY 0.07337 -0.06284 0.22300 -0.00246 0.01804 8 1PZ -0.00363 -0.00312 -0.00203 -0.02397 -0.00321 9 3 C 1S 0.04583 -0.14421 0.02553 0.00028 0.01118 10 1PX 0.05148 0.00448 0.35172 -0.01279 0.03168 11 1PY -0.28321 0.22411 0.05381 -0.00392 -0.24959 12 1PZ 0.00125 -0.00017 0.00943 -0.01108 0.00023 13 4 C 1S 0.00219 0.15911 -0.01148 -0.00060 -0.05035 14 1PX 0.26043 0.11016 -0.29008 0.01293 0.06479 15 1PY -0.24251 -0.06320 -0.22144 0.00522 0.00228 16 1PZ 0.00623 0.00266 -0.00659 -0.00705 0.00129 17 5 C 1S 0.00158 -0.15899 -0.01232 -0.00061 0.05039 18 1PX 0.26005 -0.10962 -0.29040 0.01292 -0.06501 19 1PY 0.24204 -0.06519 0.22133 -0.00524 0.00207 20 1PZ 0.00623 -0.00265 -0.00660 -0.00705 -0.00130 21 6 C 1S 0.04645 0.14395 0.02628 0.00029 -0.01118 22 1PX 0.05141 -0.00631 0.35165 -0.01278 -0.03185 23 1PY 0.28351 0.22356 -0.05261 0.00396 -0.24964 24 1PZ 0.00126 0.00012 0.00943 -0.01106 -0.00024 25 7 C 1S -0.13577 0.05565 0.06375 -0.00338 -0.04011 26 1PX 0.14844 -0.27295 -0.10252 -0.00219 0.00373 27 1PY -0.23916 0.21626 -0.17470 0.00184 -0.10670 28 1PZ 0.00273 -0.00420 0.00142 -0.02849 0.00434 29 8 C 1S -0.13561 -0.05542 0.06336 -0.00339 0.04020 30 1PX 0.14950 0.27369 -0.10079 -0.00218 -0.00366 31 1PY 0.23976 0.21431 0.17633 -0.00182 -0.10674 32 1PZ 0.00275 0.00418 0.00146 -0.02860 -0.00435 33 9 H 1S 0.20295 -0.23039 -0.03146 0.00317 0.18441 34 10 H 1S 0.22706 0.16850 -0.11859 0.00619 0.01238 35 11 H 1S 0.22632 -0.16869 -0.11940 0.00617 -0.01258 36 12 H 1S 0.20350 0.22995 -0.03007 0.00320 -0.18448 37 13 H 1S -0.24387 0.22375 -0.05499 0.00003 -0.09566 38 14 H 1S -0.24441 -0.22268 -0.05652 0.00001 0.09569 39 15 S 1S 0.00806 -0.00016 0.04870 0.00220 -0.00003 40 1PX -0.05159 -0.00100 0.24573 -0.00145 0.00003 41 1PY 0.00045 0.25177 0.00081 0.00003 0.46571 42 1PZ 0.00230 0.00004 -0.00875 -0.36210 0.00001 43 1D 0 0.00124 -0.00004 0.01283 0.00144 -0.00001 44 1D+1 0.00000 0.00000 0.00111 0.09286 0.00000 45 1D-1 0.00000 -0.00060 0.00000 -0.00002 0.00093 46 1D+2 0.00673 0.00006 -0.01711 -0.00101 -0.00002 47 1D-2 -0.00001 -0.01473 -0.00006 0.00000 -0.06424 48 16 O 1S -0.03793 -0.00050 0.10825 0.32270 -0.00003 49 1PX -0.00379 -0.00027 0.08265 -0.41375 0.00009 50 1PY 0.00030 0.20470 0.00072 0.00014 0.50567 51 1PZ -0.05186 -0.00090 0.20506 0.38176 -0.00009 52 17 O 1S -0.03135 -0.00039 0.08252 -0.33661 -0.00002 53 1PX -0.01198 -0.00042 0.11812 0.37965 0.00007 54 1PY 0.00030 0.20266 0.00070 -0.00009 0.48961 55 1PZ 0.04638 0.00077 -0.17191 0.42133 0.00008 16 17 18 19 20 O O O O O Eigenvalues -- -0.54450 -0.53482 -0.50287 -0.49735 -0.47745 1 1 C 1S 0.03533 0.00739 -0.08127 -0.00036 0.04455 2 1PX 0.17240 -0.19354 -0.19577 -0.01093 0.28629 3 1PY -0.01867 0.01460 0.30354 0.00143 0.06381 4 1PZ 0.01297 -0.00378 -0.00491 0.40565 0.00626 5 2 C 1S 0.03568 -0.00732 -0.08157 -0.00037 -0.04438 6 1PX 0.17297 0.19318 -0.19628 -0.01094 -0.28564 7 1PY 0.01850 0.01474 -0.30320 -0.00143 0.06439 8 1PZ 0.01299 0.00374 -0.00492 0.40585 -0.00626 9 3 C 1S 0.01743 0.04594 0.02608 -0.00034 0.04483 10 1PX -0.19205 0.02613 -0.02680 -0.00802 0.32676 11 1PY -0.05610 0.39164 -0.09536 -0.00028 -0.03158 12 1PZ 0.00022 0.00035 -0.00073 0.37023 0.00820 13 4 C 1S -0.01961 0.02163 0.05313 0.00024 -0.05480 14 1PX 0.18089 -0.26338 -0.15978 -0.00988 -0.35687 15 1PY 0.06600 0.02337 0.35796 0.00104 0.00447 16 1PZ 0.00827 -0.00640 -0.00399 0.36138 -0.00867 17 5 C 1S -0.01983 -0.02163 0.05326 0.00024 0.05468 18 1PX 0.18132 0.26331 -0.15893 -0.00986 0.35735 19 1PY -0.06611 0.02379 -0.35782 -0.00104 0.00493 20 1PZ 0.00828 0.00639 -0.00398 0.36128 0.00868 21 6 C 1S 0.01742 -0.04600 0.02586 -0.00034 -0.04487 22 1PX -0.19182 -0.02536 -0.02747 -0.00803 -0.32689 23 1PY 0.05760 0.39158 0.09565 0.00027 -0.03167 24 1PZ 0.00022 -0.00034 -0.00075 0.36993 -0.00822 25 7 C 1S -0.03608 -0.03146 -0.02881 -0.00110 -0.09856 26 1PX -0.14193 0.13793 0.21431 -0.00330 -0.09619 27 1PY -0.01231 -0.19599 -0.19472 0.00126 0.22440 28 1PZ 0.00718 0.00473 0.00558 0.25497 -0.00355 29 8 C 1S -0.03617 0.03146 -0.02846 -0.00110 0.09861 30 1PX -0.14223 -0.13777 0.21428 -0.00330 0.09599 31 1PY 0.01246 -0.19601 0.19472 -0.00126 0.22383 32 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0.846734 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846593 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.197340 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.700734 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703446 Mulliken charges: 1 1 C 0.033835 2 C 0.035260 3 C -0.148502 4 C -0.134325 5 C -0.135375 6 C -0.147529 7 C -0.407909 8 C -0.408008 9 H 0.154440 10 H 0.149268 11 H 0.149334 12 H 0.154357 13 H 0.153266 14 H 0.153407 15 S 1.802660 16 O -0.700734 17 O -0.703446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033835 2 C 0.035260 3 C 0.005938 4 C 0.014943 5 C 0.013959 6 C 0.006828 7 C -0.254642 8 C -0.254602 15 S 1.802660 16 O -0.700734 17 O -0.703446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8040 Y= -0.0052 Z= 0.3274 Tot= 3.8180 N-N= 3.056322053013D+02 E-N=-5.427777223307D+02 KE=-3.223697574897D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187830 -0.886343 2 O -1.094024 -0.836179 3 O -1.089685 -1.089518 4 O -0.999608 -0.995567 5 O -0.979305 -0.980407 6 O -0.879978 -0.873669 7 O -0.824187 -0.810561 8 O -0.763985 -0.671535 9 O -0.739521 -0.687566 10 O -0.702600 -0.709910 11 O -0.625853 -0.617479 12 O -0.593254 -0.575934 13 O -0.588902 -0.509590 14 O -0.566862 -0.367005 15 O -0.554237 -0.416186 16 O -0.544496 -0.397155 17 O -0.534816 -0.502272 18 O -0.502865 -0.477631 19 O -0.497346 -0.489226 20 O -0.477454 -0.458833 21 O -0.458333 -0.255753 22 O -0.451975 -0.257872 23 O -0.447671 -0.401355 24 O -0.403423 -0.412732 25 O -0.401924 -0.414803 26 O -0.392636 -0.328173 27 O -0.322899 -0.342257 28 O -0.320252 -0.352974 29 V -0.084900 -0.281222 30 V -0.031824 -0.309013 31 V -0.007766 -0.142361 32 V 0.032420 -0.265864 33 V 0.037981 -0.263612 34 V 0.061173 -0.079801 35 V 0.081761 -0.063694 36 V 0.090526 -0.233456 37 V 0.134284 -0.213234 38 V 0.147743 -0.217880 39 V 0.151944 -0.195619 40 V 0.164923 -0.187341 41 V 0.184660 -0.192062 42 V 0.192493 -0.220044 43 V 0.197325 -0.236127 44 V 0.209569 -0.220856 45 V 0.210829 -0.223817 46 V 0.215405 -0.223773 47 V 0.216014 -0.227990 48 V 0.221117 -0.219473 49 V 0.222794 -0.166831 50 V 0.225637 -0.225145 51 V 0.238663 -0.110466 52 V 0.239475 -0.098541 53 V 0.240481 -0.091037 54 V 0.260509 -0.061228 55 V 0.286848 -0.010809 Total kinetic energy from orbitals=-3.223697574897D+01 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 -0.050098991 0.012929239 -0.000394075 2 6 -0.050102346 -0.013010024 -0.000395613 3 6 0.000918875 0.000970790 0.000854871 4 6 0.000215608 -0.000869172 0.000031867 5 6 0.000237494 0.000848602 0.000031210 6 6 0.000937369 -0.000934830 0.000852320 7 6 -0.012740999 -0.019894840 -0.007405604 8 6 -0.012879802 0.019993480 -0.007418412 9 1 0.000020981 -0.001160580 -0.000018458 10 1 -0.000840222 -0.000445239 -0.000081280 11 1 -0.000845627 0.000449920 -0.000080580 12 1 0.000019230 0.001158224 -0.000018464 13 1 -0.006245522 0.012187714 0.000748664 14 1 -0.006237680 -0.012164326 0.000748210 15 16 0.100776121 -0.000062930 0.014304209 16 8 0.020078504 0.000001781 0.016664884 17 8 0.016787005 0.000002190 -0.018423751 ------------------------------------------------------------------- Cartesian Forces: Max 0.100776121 RMS 0.019117657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.067200703 RMS 0.015535676 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01163 0.01532 0.01545 0.01601 Eigenvalues --- 0.01697 0.01805 0.02040 0.02052 0.02081 Eigenvalues --- 0.02195 0.02429 0.04628 0.05895 0.14575 Eigenvalues --- 0.15927 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16172 0.22000 0.22468 0.23501 Eigenvalues --- 0.24044 0.24636 0.29882 0.34651 0.34651 Eigenvalues --- 0.34711 0.34711 0.35572 0.35728 0.36315 Eigenvalues --- 0.36318 0.37056 0.52058 0.52917 0.54205 Eigenvalues --- 0.56416 0.98492 0.984931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.96076325D-02 EMin= 8.47090216D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.05142167 RMS(Int)= 0.00151117 Iteration 2 RMS(Cart)= 0.00209047 RMS(Int)= 0.00032599 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00032599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032599 Iteration 1 RMS(Cart)= 0.00005587 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85970 0.01372 0.00000 0.04506 0.04572 2.90543 R2 2.75547 0.00155 0.00000 0.00424 0.00428 2.75974 R3 2.53405 -0.03635 0.00000 -0.04656 -0.04630 2.48775 R4 2.75548 0.00155 0.00000 0.00422 0.00426 2.75974 R5 2.53403 -0.03632 0.00000 -0.04653 -0.04626 2.48777 R6 2.54952 -0.00204 0.00000 -0.00371 -0.00376 2.54576 R7 2.06147 -0.00116 0.00000 -0.00246 -0.00246 2.05901 R8 2.76547 -0.00420 0.00000 -0.01097 -0.01106 2.75441 R9 2.06245 -0.00095 0.00000 -0.00202 -0.00202 2.06044 R10 2.54953 -0.00204 0.00000 -0.00372 -0.00377 2.54576 R11 2.06246 -0.00096 0.00000 -0.00203 -0.00203 2.06043 R12 2.06147 -0.00116 0.00000 -0.00245 -0.00245 2.05902 R13 2.03592 -0.01025 0.00000 -0.02083 -0.02083 2.01509 R14 4.56590 -0.06710 0.00000 0.00000 0.00000 4.56590 R15 2.03587 -0.01022 0.00000 -0.02079 -0.02079 2.01509 R16 4.56269 -0.06720 0.00000 0.00000 0.00000 4.56269 R17 2.72948 -0.02453 0.00000 -0.01961 -0.01961 2.70988 R18 2.72949 -0.02438 0.00000 -0.01949 -0.01949 2.71000 A1 2.05793 -0.00417 0.00000 -0.01434 -0.01444 2.04350 A2 1.97450 0.02027 0.00000 0.07541 0.07600 2.05050 A3 2.25075 -0.01609 0.00000 -0.06108 -0.06156 2.18919 A4 2.05792 -0.00417 0.00000 -0.01432 -0.01442 2.04350 A5 1.97450 0.02031 0.00000 0.07551 0.07610 2.05060 A6 2.25076 -0.01614 0.00000 -0.06120 -0.06169 2.18908 A7 2.10247 0.00389 0.00000 0.01566 0.01578 2.11825 A8 2.04182 -0.00194 0.00000 -0.00782 -0.00788 2.03395 A9 2.13889 -0.00195 0.00000 -0.00784 -0.00790 2.13099 A10 2.12279 0.00028 0.00000 -0.00133 -0.00134 2.12145 A11 2.12229 -0.00012 0.00000 0.00075 0.00075 2.12304 A12 2.03811 -0.00016 0.00000 0.00058 0.00059 2.03870 A13 2.12280 0.00027 0.00000 -0.00138 -0.00139 2.12141 A14 2.03811 -0.00016 0.00000 0.00060 0.00061 2.03871 A15 2.12228 -0.00011 0.00000 0.00078 0.00078 2.12306 A16 2.10246 0.00390 0.00000 0.01569 0.01581 2.11827 A17 2.04183 -0.00195 0.00000 -0.00784 -0.00790 2.03393 A18 2.13889 -0.00195 0.00000 -0.00785 -0.00791 2.13098 A19 2.22643 0.02906 0.00000 0.09883 0.09890 2.32533 A20 2.17519 -0.03978 0.00000 -0.12122 -0.12137 2.05382 A21 1.88009 0.01074 0.00000 0.02316 0.02318 1.90327 A22 2.22659 0.02907 0.00000 0.09887 0.09893 2.32552 A23 2.17631 -0.03982 0.00000 -0.12141 -0.12155 2.05476 A24 1.87880 0.01077 0.00000 0.02331 0.02333 1.90213 A25 1.12041 0.03908 0.00000 0.09316 0.09223 1.21265 A26 2.06448 -0.01407 0.00000 -0.03289 -0.03226 2.03222 A27 1.96121 -0.00807 0.00000 -0.01288 -0.01264 1.94857 A28 2.06482 -0.01406 0.00000 -0.03293 -0.03230 2.03251 A29 1.96146 -0.00806 0.00000 -0.01291 -0.01267 1.94879 A30 2.08168 0.01305 0.00000 0.02261 0.02151 2.10319 D1 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D2 3.14158 -0.00018 0.00000 0.00128 0.00141 -3.14020 D3 -3.14159 0.00018 0.00000 -0.00128 -0.00141 3.14019 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00001 0.00001 0.00000 -0.00113 -0.00113 -0.00112 D6 -3.14158 0.00008 0.00000 -0.00017 -0.00017 3.14143 D7 3.14159 -0.00020 0.00000 0.00038 0.00040 -3.14120 D8 0.00000 -0.00013 0.00000 0.00133 0.00135 0.00135 D9 3.14157 -0.00083 0.00000 0.00266 0.00305 -3.13856 D10 0.06571 -0.00153 0.00000 -0.01509 -0.01516 0.05055 D11 -0.00001 -0.00063 0.00000 0.00121 0.00152 0.00151 D12 -3.07587 -0.00133 0.00000 -0.01654 -0.01670 -3.09257 D13 0.00000 -0.00001 0.00000 0.00113 0.00114 0.00114 D14 -3.14159 -0.00008 0.00000 0.00018 0.00018 -3.14141 D15 -3.14158 0.00020 0.00000 -0.00039 -0.00040 3.14120 D16 0.00001 0.00013 0.00000 -0.00134 -0.00136 -0.00135 D17 -3.14156 0.00083 0.00000 -0.00267 -0.00306 3.13856 D18 -0.06580 0.00153 0.00000 0.01512 0.01519 -0.05061 D19 0.00003 0.00063 0.00000 -0.00121 -0.00152 -0.00149 D20 3.07578 0.00133 0.00000 0.01659 0.01674 3.09252 D21 0.00001 0.00001 0.00000 -0.00117 -0.00118 -0.00118 D22 -3.14158 -0.00007 0.00000 -0.00132 -0.00133 3.14028 D23 -3.14159 0.00008 0.00000 -0.00016 -0.00017 3.14142 D24 0.00000 0.00000 0.00000 -0.00031 -0.00032 -0.00031 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14158 -0.00008 0.00000 -0.00014 -0.00013 3.14145 D27 3.14158 0.00008 0.00000 0.00014 0.00013 -3.14147 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00000 -0.00001 0.00000 0.00117 0.00118 0.00118 D30 3.14159 -0.00008 0.00000 0.00016 0.00017 -3.14142 D31 -3.14159 0.00007 0.00000 0.00132 0.00132 -3.14027 D32 0.00000 0.00000 0.00000 0.00031 0.00031 0.00031 D33 -0.07136 0.00140 0.00000 0.01661 0.01677 -0.05459 D34 1.84413 0.00488 0.00000 0.02539 0.02444 1.86857 D35 -1.90354 -0.00407 0.00000 -0.00121 -0.00088 -1.90442 D36 3.12492 -0.00021 0.00000 -0.00191 -0.00130 3.12362 D37 -1.24278 0.00327 0.00000 0.00687 0.00637 -1.23640 D38 1.29274 -0.00568 0.00000 -0.01974 -0.01895 1.27379 D39 0.07142 -0.00141 0.00000 -0.01664 -0.01680 0.05462 D40 -1.84357 -0.00490 0.00000 -0.02554 -0.02458 -1.86815 D41 1.90320 0.00407 0.00000 0.00127 0.00094 1.90414 D42 -3.12492 0.00021 0.00000 0.00191 0.00130 -3.12362 D43 1.24328 -0.00328 0.00000 -0.00698 -0.00649 1.23679 D44 -1.29313 0.00569 0.00000 0.01982 0.01903 -1.27410 Item Value Threshold Converged? Maximum Force 0.039779 0.000450 NO RMS Force 0.011972 0.000300 NO Maximum Displacement 0.197528 0.001800 NO RMS Displacement 0.051862 0.001200 NO Predicted change in Energy=-2.095484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544230 -0.279155 -0.005212 2 6 0 -1.544192 1.258331 -0.005158 3 6 0 -0.243938 1.923213 -0.000954 4 6 0 0.904080 1.218308 0.001405 5 6 0 0.904059 -0.239263 0.001340 6 6 0 -0.244004 -0.944093 -0.001072 7 6 0 -2.712117 -0.886691 -0.007347 8 6 0 -2.711996 1.866053 -0.007248 9 1 0 -0.254326 3.012746 -0.000770 10 1 0 1.877226 1.710054 0.003323 11 1 0 1.877180 -0.731048 0.003205 12 1 0 -0.254453 -2.033627 -0.000982 13 1 0 -3.001533 -1.913001 -0.005552 14 1 0 -3.001455 2.892350 -0.005382 15 16 0 -4.693696 0.491260 -0.118996 16 8 0 -5.401820 0.491401 -1.365966 17 8 0 -5.408670 0.491309 1.124134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537486 0.000000 3 C 2.557578 1.460393 0.000000 4 C 2.869958 2.448608 1.347161 0.000000 5 C 2.448622 2.869976 2.448307 1.457571 0.000000 6 C 1.460393 2.557572 2.867306 2.448281 1.347160 7 C 1.316460 2.442371 3.739989 4.184253 3.673686 8 C 2.442458 1.316471 2.468728 3.673643 4.184290 9 H 3.535602 2.177555 1.089582 2.135865 3.452162 10 H 3.957699 3.451120 2.131852 1.090336 2.178737 11 H 3.451134 3.957712 3.397685 2.178742 1.090331 12 H 2.177547 3.535595 3.956854 3.452142 2.135860 13 H 2.189334 3.490156 4.724499 5.005892 4.249128 14 H 3.490266 2.189437 2.922867 4.249196 5.006005 15 S 3.244321 3.243568 4.675978 5.646077 5.646503 16 O 4.162500 4.161883 5.524227 6.493263 6.493651 17 O 4.099138 4.098514 5.476370 6.452895 6.453290 6 7 8 9 10 6 C 0.000000 7 C 2.468788 0.000000 8 C 3.740046 2.752744 0.000000 9 H 3.956853 4.609381 2.712027 0.000000 10 H 3.397666 5.273070 4.591885 2.498107 0.000000 11 H 2.131860 4.591948 5.273100 4.308054 2.441102 12 H 1.089584 2.712123 4.609453 5.046373 4.308041 13 H 2.922801 1.066338 3.790130 5.640049 6.076915 14 H 4.724601 3.790102 1.066338 2.749771 5.019904 15 S 4.676954 2.416168 2.414472 5.106846 6.684118 16 O 5.525092 3.313531 3.312239 5.892167 7.506302 17 O 5.477248 3.232728 3.231408 5.847249 7.471669 11 12 13 14 15 11 H 0.000000 12 H 2.498117 0.000000 13 H 5.019854 2.749730 0.000000 14 H 6.077020 5.640150 4.805351 0.000000 15 S 6.684712 5.108410 2.942237 2.939697 0.000000 16 O 7.506854 5.893584 3.659679 3.657526 1.434006 17 O 7.472232 5.848687 3.584858 3.582665 1.434071 16 17 16 O 0.000000 17 O 2.490110 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.869501 0.769047 -0.021591 2 6 0 0.868948 -0.768439 -0.021600 3 6 0 2.168709 -1.433821 0.003568 4 6 0 3.316759 -0.729357 0.027106 5 6 0 3.317298 0.728214 0.027129 6 6 0 2.169745 1.433485 0.003603 7 6 0 -0.297903 1.377032 -0.045839 8 6 0 -0.298840 -1.375712 -0.045856 9 1 0 2.157909 -2.523350 0.003180 10 1 0 4.289511 -1.221477 0.047171 11 1 0 4.290403 1.219625 0.047218 12 1 0 2.159719 2.523023 0.003246 13 1 0 -0.586809 2.403453 -0.054196 14 1 0 -0.588578 -2.401898 -0.054227 15 16 0 -2.282027 -0.000154 0.021087 16 8 0 -3.018121 0.000024 1.251754 17 8 0 -2.968756 0.000026 -1.237866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5412350 0.5339473 0.4831463 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 306.9518131561 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000261 0.000003 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.154727778931 A.U. after 17 cycles NFock= 16 Conv=0.19D-08 -V/T= 1.0048 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 -0.024019766 0.023911239 -0.000201155 2 6 -0.024021526 -0.023935223 -0.000200917 3 6 0.004049456 0.000244634 0.000599968 4 6 0.000865585 0.001713597 0.000023348 5 6 0.000871703 -0.001718336 0.000023030 6 6 0.004054255 -0.000230900 0.000598620 7 6 -0.038580893 0.004937772 -0.006049023 8 6 -0.038715558 -0.004890683 -0.006062352 9 1 -0.000116458 0.000109505 -0.000000902 10 1 -0.000100119 0.000153185 -0.000039165 11 1 -0.000102302 -0.000151348 -0.000038861 12 1 -0.000118552 -0.000110824 -0.000000966 13 1 -0.005481652 0.009156835 0.000470534 14 1 -0.005454453 -0.009137175 0.000470990 15 16 0.102724700 -0.000063975 0.011705637 16 8 0.013413404 0.000006166 0.008443979 17 8 0.010732175 0.000005532 -0.009742767 ------------------------------------------------------------------- Cartesian Forces: Max 0.102724700 RMS 0.018164394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068590203 RMS 0.011940508 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.42D-02 DEPred=-2.10D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1836D-01 Trust test= 1.16D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00837 0.01190 0.01520 0.01605 0.01633 Eigenvalues --- 0.01725 0.01826 0.02040 0.02058 0.02080 Eigenvalues --- 0.02195 0.02427 0.05434 0.06686 0.12525 Eigenvalues --- 0.14136 0.15642 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.18214 0.22000 0.22742 Eigenvalues --- 0.24102 0.24642 0.31205 0.34651 0.34656 Eigenvalues --- 0.34711 0.34725 0.35611 0.35711 0.36094 Eigenvalues --- 0.36317 0.37526 0.52545 0.53152 0.54212 Eigenvalues --- 0.59065 0.96872 0.984921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.73898672D-03 EMin= 8.37304092D-03 Quartic linear search produced a step of 1.19526. Iteration 1 RMS(Cart)= 0.07153679 RMS(Int)= 0.00430466 Iteration 2 RMS(Cart)= 0.00609620 RMS(Int)= 0.00219234 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00219232 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00219232 Iteration 1 RMS(Cart)= 0.00018311 RMS(Int)= 0.00003216 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00003285 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90543 -0.00662 0.05465 -0.07098 -0.01435 2.89108 R2 2.75974 0.00547 0.00511 0.02822 0.03344 2.79318 R3 2.48775 -0.01046 -0.05534 0.02892 -0.02547 2.46228 R4 2.75974 0.00547 0.00509 0.02825 0.03345 2.79319 R5 2.48777 -0.01044 -0.05530 0.02891 -0.02542 2.46235 R6 2.54576 -0.00063 -0.00449 0.00063 -0.00398 2.54178 R7 2.05901 0.00011 -0.00294 0.00399 0.00105 2.06006 R8 2.75441 -0.00059 -0.01322 0.00607 -0.00739 2.74702 R9 2.06044 -0.00002 -0.00241 0.00259 0.00018 2.06061 R10 2.54576 -0.00063 -0.00450 0.00064 -0.00398 2.54178 R11 2.06043 -0.00002 -0.00243 0.00259 0.00016 2.06059 R12 2.05902 0.00011 -0.00293 0.00399 0.00106 2.06007 R13 2.01509 -0.00732 -0.02490 -0.01531 -0.04021 1.97487 R14 4.56590 -0.06852 0.00000 0.00000 0.00000 4.56590 R15 2.01509 -0.00731 -0.02484 -0.01530 -0.04014 1.97494 R16 4.56269 -0.06859 0.00000 0.00000 0.00000 4.56269 R17 2.70988 -0.01397 -0.02343 -0.00510 -0.02853 2.68135 R18 2.71000 -0.01380 -0.02329 -0.00488 -0.02817 2.68183 A1 2.04350 -0.00131 -0.01726 -0.00237 -0.01982 2.02368 A2 2.05050 0.00804 0.09084 0.01974 0.11190 2.16240 A3 2.18919 -0.00673 -0.07358 -0.01737 -0.09213 2.09706 A4 2.04350 -0.00131 -0.01723 -0.00236 -0.01979 2.02371 A5 2.05060 0.00806 0.09096 0.01970 0.11200 2.16260 A6 2.18908 -0.00676 -0.07373 -0.01735 -0.09226 2.09682 A7 2.11825 0.00288 0.01886 0.01704 0.03616 2.15441 A8 2.03395 -0.00156 -0.00942 -0.01009 -0.01964 2.01430 A9 2.13099 -0.00132 -0.00944 -0.00695 -0.01652 2.11447 A10 2.12145 -0.00157 -0.00160 -0.01469 -0.01637 2.10507 A11 2.12304 0.00060 0.00090 0.00477 0.00571 2.12875 A12 2.03870 0.00097 0.00071 0.00991 0.01066 2.04936 A13 2.12141 -0.00157 -0.00166 -0.01465 -0.01639 2.10502 A14 2.03871 0.00097 0.00072 0.00990 0.01066 2.04938 A15 2.12306 0.00060 0.00093 0.00475 0.00573 2.12879 A16 2.11827 0.00288 0.01889 0.01703 0.03619 2.15446 A17 2.03393 -0.00156 -0.00944 -0.01010 -0.01968 2.01425 A18 2.13098 -0.00132 -0.00945 -0.00693 -0.01651 2.11447 A19 2.32533 0.01828 0.11821 0.06203 0.17944 2.50477 A20 2.05382 -0.02099 -0.14507 -0.02359 -0.17003 1.88379 A21 1.90327 0.00274 0.02771 -0.03657 -0.00903 1.89424 A22 2.32552 0.01825 0.11825 0.06168 0.17913 2.50465 A23 2.05476 -0.02100 -0.14528 -0.02358 -0.17021 1.88455 A24 1.90213 0.00278 0.02788 -0.03623 -0.00854 1.89358 A25 1.21265 0.02597 0.11024 0.01140 0.11876 1.33140 A26 2.03222 -0.00987 -0.03856 -0.02664 -0.06376 1.96846 A27 1.94857 -0.00576 -0.01511 -0.00653 -0.01916 1.92941 A28 2.03251 -0.00987 -0.03861 -0.02690 -0.06413 1.96839 A29 1.94879 -0.00577 -0.01514 -0.00673 -0.01941 1.92939 A30 2.10319 0.00976 0.02571 0.03857 0.06104 2.16422 D1 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 D2 -3.14020 -0.00013 0.00168 0.00592 0.00944 -3.13075 D3 3.14019 0.00013 -0.00168 -0.00594 -0.00948 3.13071 D4 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 D5 -0.00112 0.00002 -0.00135 -0.00188 -0.00341 -0.00453 D6 3.14143 0.00005 -0.00021 -0.00160 -0.00199 3.13943 D7 -3.14120 -0.00014 0.00048 0.00455 0.00549 -3.13570 D8 0.00135 -0.00011 0.00162 0.00483 0.00692 0.00827 D9 -3.13856 -0.00056 0.00365 0.01818 0.02758 -3.11099 D10 0.05055 -0.00128 -0.01813 -0.03810 -0.05641 -0.00586 D11 0.00151 -0.00041 0.00182 0.01171 0.01780 0.01931 D12 -3.09257 -0.00113 -0.01996 -0.04457 -0.06618 3.12444 D13 0.00114 -0.00002 0.00136 0.00189 0.00343 0.00457 D14 -3.14141 -0.00005 0.00022 0.00160 0.00200 -3.13941 D15 3.14120 0.00014 -0.00048 -0.00452 -0.00546 3.13574 D16 -0.00135 0.00011 -0.00162 -0.00481 -0.00690 -0.00824 D17 3.13856 0.00056 -0.00366 -0.01818 -0.02758 3.11098 D18 -0.05061 0.00128 0.01816 0.03818 0.05650 0.00589 D19 -0.00149 0.00041 -0.00181 -0.01173 -0.01782 -0.01931 D20 3.09252 0.00113 0.02000 0.04463 0.06626 -3.12440 D21 -0.00118 0.00003 -0.00142 -0.00196 -0.00358 -0.00476 D22 3.14028 -0.00003 -0.00158 -0.00098 -0.00263 3.13765 D23 3.14142 0.00005 -0.00021 -0.00166 -0.00206 3.13936 D24 -0.00031 0.00000 -0.00038 -0.00068 -0.00112 -0.00143 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14145 -0.00005 -0.00016 0.00094 0.00091 -3.14082 D27 -3.14147 0.00005 0.00016 -0.00093 -0.00091 3.14081 D28 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D29 0.00118 -0.00003 0.00141 0.00196 0.00357 0.00476 D30 -3.14142 -0.00005 0.00021 0.00166 0.00208 -3.13934 D31 -3.14027 0.00002 0.00158 0.00097 0.00262 -3.13765 D32 0.00031 0.00000 0.00037 0.00068 0.00112 0.00143 D33 -0.05459 0.00112 0.02005 0.04151 0.06079 0.00620 D34 1.86857 0.00221 0.02921 0.02114 0.04449 1.91306 D35 -1.90442 -0.00200 -0.00105 0.04370 0.04108 -1.86334 D36 3.12362 -0.00003 -0.00155 -0.00445 0.00130 3.12492 D37 -1.23640 0.00106 0.00762 -0.02482 -0.01500 -1.25140 D38 1.27379 -0.00315 -0.02265 -0.00225 -0.01840 1.25539 D39 0.05462 -0.00112 -0.02008 -0.04154 -0.06083 -0.00621 D40 -1.86815 -0.00222 -0.02938 -0.02152 -0.04501 -1.91316 D41 1.90414 0.00201 0.00112 -0.04346 -0.04078 1.86336 D42 -3.12362 0.00003 0.00155 0.00444 -0.00129 -3.12491 D43 1.23679 -0.00108 -0.00775 0.02447 0.01452 1.25132 D44 -1.27410 0.00316 0.02275 0.00252 0.01876 -1.25535 Item Value Threshold Converged? Maximum Force 0.020829 0.000450 NO RMS Force 0.006107 0.000300 NO Maximum Displacement 0.332246 0.001800 NO RMS Displacement 0.073939 0.001200 NO Predicted change in Energy=-1.080435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607298 -0.275426 -0.041654 2 6 0 -1.607311 1.254467 -0.041613 3 6 0 -0.278737 1.901277 -0.005766 4 6 0 0.878593 1.216385 0.020294 5 6 0 0.878634 -0.237275 0.020232 6 6 0 -0.278693 -0.922166 -0.005876 7 6 0 -2.688693 -1.002094 -0.059060 8 6 0 -2.688598 1.981363 -0.059001 9 1 0 -0.289059 2.991364 -0.003866 10 1 0 1.846241 1.718560 0.042879 11 1 0 1.846293 -0.739406 0.042771 12 1 0 -0.289017 -2.012260 -0.004058 13 1 0 -3.039955 -1.986261 -0.045715 14 1 0 -3.039571 2.965670 -0.045600 15 16 0 -4.588178 0.491069 -0.076086 16 8 0 -5.275679 0.491507 -1.317314 17 8 0 -5.232853 0.491373 1.188202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529893 0.000000 3 C 2.550372 1.478093 0.000000 4 C 2.899826 2.486966 1.345053 0.000000 5 C 2.486996 2.899835 2.431787 1.453660 0.000000 6 C 1.478088 2.550340 2.823443 2.431748 1.345052 7 C 1.302983 2.502350 3.773631 4.201603 3.649255 8 C 2.502520 1.303021 2.411779 3.649155 4.201641 9 H 3.522939 2.180831 1.090138 2.124746 3.433395 10 H 3.988742 3.485620 2.133374 1.090428 2.182216 11 H 3.485642 3.988738 3.389884 2.182216 1.090416 12 H 2.180796 3.522898 3.913550 3.433373 2.124752 13 H 2.231475 3.543276 4.768529 5.061256 4.291695 14 H 3.543463 2.231502 2.959177 4.291428 5.061179 15 S 3.078042 3.077261 4.534856 5.515520 5.515959 16 O 3.958852 3.958085 5.355094 6.339535 6.340010 17 O 3.904507 3.903756 5.287405 6.264137 6.264612 6 7 8 9 10 6 C 0.000000 7 C 2.411911 0.000000 8 C 3.773718 2.983458 0.000000 9 H 3.913545 4.659292 2.604022 0.000000 10 H 3.389861 5.289421 4.543591 2.486307 0.000000 11 H 2.133386 4.543729 5.289441 4.298901 2.457966 12 H 1.090144 2.604209 4.659403 5.003624 4.298900 13 H 2.959468 1.045059 3.983174 5.687348 6.132574 14 H 4.768574 3.983272 1.045094 2.750949 5.043241 15 S 4.535837 2.416168 2.414472 4.973843 6.551537 16 O 5.356137 3.241380 3.239754 5.730690 7.353742 17 O 5.288441 3.202945 3.201377 5.666752 7.275392 11 12 13 14 15 11 H 0.000000 12 H 2.486343 0.000000 13 H 5.043599 2.751376 0.000000 14 H 6.132460 5.687448 4.951932 0.000000 15 S 6.552146 4.975402 2.921486 2.919378 0.000000 16 O 7.354418 5.732389 3.571381 3.569162 1.418909 17 O 7.276066 5.668436 3.531292 3.529150 1.419165 16 17 16 O 0.000000 17 O 2.505882 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.774202 0.765317 0.016137 2 6 0 0.773583 -0.764575 0.016143 3 6 0 2.102313 -1.411913 0.002396 4 6 0 3.260187 -0.727479 -0.004452 5 6 0 3.260804 0.726180 -0.004434 6 6 0 2.103474 1.411530 0.002419 7 6 0 -0.307045 1.492414 0.015549 8 6 0 -0.308132 -1.491043 0.015585 9 1 0 2.091592 -2.501996 0.000359 10 1 0 4.227878 -1.230038 -0.010940 11 1 0 4.228902 1.227927 -0.010908 12 1 0 2.093613 2.501628 0.000395 13 1 0 -0.657647 2.476719 -0.003661 14 1 0 -0.659224 -2.475212 -0.003615 15 16 0 -2.207143 0.000004 0.001058 16 8 0 -2.915172 -0.000116 1.230691 17 8 0 -2.830721 -0.000094 -1.273768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4513098 0.5659696 0.5060217 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.8420172929 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000735 0.000006 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.141476675030 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0044 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 0.003951680 0.012977793 0.000490329 2 6 0.003960223 -0.012945724 0.000490920 3 6 0.001343564 0.000591443 -0.000562004 4 6 -0.000607335 0.002213143 -0.000004411 5 6 -0.000616301 -0.002207720 -0.000003865 6 6 0.001339569 -0.000602775 -0.000560859 7 6 -0.055576759 0.036284701 -0.000031123 8 6 -0.055687687 -0.036293255 -0.000033806 9 1 -0.000415547 0.000595330 -0.000008353 10 1 -0.000414343 0.000011466 0.000071369 11 1 -0.000412591 -0.000013367 0.000071075 12 1 -0.000415171 -0.000594675 -0.000008814 13 1 -0.002688532 0.001781420 -0.000724116 14 1 -0.002662213 -0.001770429 -0.000723948 15 16 0.105419330 -0.000015538 0.002070358 16 8 0.002221210 -0.000005843 -0.002339017 17 8 0.001260902 -0.000005969 0.001806265 ------------------------------------------------------------------- Cartesian Forces: Max 0.105419330 RMS 0.019981753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066492302 RMS 0.010139220 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.33D-02 DEPred=-1.08D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 8.4853D-01 1.4665D+00 Trust test= 1.23D+00 RLast= 4.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00822 0.01219 0.01504 0.01665 0.01716 Eigenvalues --- 0.01875 0.01943 0.02042 0.02080 0.02131 Eigenvalues --- 0.02200 0.02422 0.06536 0.07626 0.09610 Eigenvalues --- 0.13184 0.14899 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.18525 0.22000 0.22697 Eigenvalues --- 0.24174 0.24660 0.31415 0.34651 0.34656 Eigenvalues --- 0.34711 0.34731 0.35655 0.35682 0.36089 Eigenvalues --- 0.36317 0.37533 0.52638 0.53819 0.54285 Eigenvalues --- 0.59837 0.97305 0.984921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.61625315D-04 EMin= 8.22349268D-03 Quartic linear search produced a step of 0.08867. Iteration 1 RMS(Cart)= 0.01191218 RMS(Int)= 0.00022396 Iteration 2 RMS(Cart)= 0.00017497 RMS(Int)= 0.00011790 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011790 Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89108 -0.01222 -0.00127 -0.01964 -0.02077 2.87031 R2 2.79318 0.00013 0.00297 -0.00017 0.00281 2.79599 R3 2.46228 0.00332 -0.00226 0.01039 0.00820 2.47048 R4 2.79319 0.00013 0.00297 -0.00016 0.00282 2.79601 R5 2.46235 0.00332 -0.00225 0.01038 0.00819 2.47054 R6 2.54178 -0.00054 -0.00035 -0.00174 -0.00211 2.53968 R7 2.06006 0.00060 0.00009 0.00169 0.00178 2.06184 R8 2.74702 0.00289 -0.00066 0.00638 0.00570 2.75271 R9 2.06061 -0.00036 0.00002 -0.00126 -0.00124 2.05937 R10 2.54178 -0.00054 -0.00035 -0.00174 -0.00211 2.53967 R11 2.06059 -0.00036 0.00001 -0.00125 -0.00123 2.05935 R12 2.06007 0.00060 0.00009 0.00168 0.00178 2.06185 R13 1.97487 -0.00078 -0.00357 -0.00157 -0.00513 1.96974 R14 4.56590 -0.06645 0.00000 0.00000 0.00000 4.56590 R15 1.97494 -0.00078 -0.00356 -0.00156 -0.00512 1.96982 R16 4.56269 -0.06649 0.00000 0.00000 0.00000 4.56269 R17 2.68135 0.00097 -0.00253 0.00145 -0.00107 2.68028 R18 2.68183 0.00104 -0.00250 0.00152 -0.00098 2.68085 A1 2.02368 0.00244 -0.00176 0.00457 0.00278 2.02646 A2 2.16240 -0.00591 0.00992 0.00114 0.01110 2.17349 A3 2.09706 0.00347 -0.00817 -0.00553 -0.01385 2.08321 A4 2.02371 0.00244 -0.00175 0.00455 0.00276 2.02648 A5 2.16260 -0.00592 0.00993 0.00108 0.01106 2.17366 A6 2.09682 0.00349 -0.00818 -0.00546 -0.01379 2.08303 A7 2.15441 -0.00194 0.00321 -0.00418 -0.00095 2.15346 A8 2.01430 0.00055 -0.00174 -0.00069 -0.00245 2.01185 A9 2.11447 0.00139 -0.00147 0.00488 0.00340 2.11787 A10 2.10507 -0.00050 -0.00145 -0.00035 -0.00182 2.10325 A11 2.12875 0.00005 0.00051 -0.00110 -0.00059 2.12816 A12 2.04936 0.00046 0.00095 0.00145 0.00241 2.05177 A13 2.10502 -0.00050 -0.00145 -0.00033 -0.00180 2.10321 A14 2.04938 0.00046 0.00095 0.00145 0.00240 2.05178 A15 2.12879 0.00004 0.00051 -0.00112 -0.00060 2.12819 A16 2.15446 -0.00194 0.00321 -0.00420 -0.00096 2.15350 A17 2.01425 0.00055 -0.00175 -0.00068 -0.00244 2.01181 A18 2.11447 0.00139 -0.00146 0.00489 0.00341 2.11788 A19 2.50477 0.00360 0.01591 0.01972 0.03554 2.54031 A20 1.88379 -0.00098 -0.01508 -0.00064 -0.01582 1.86797 A21 1.89424 -0.00262 -0.00080 -0.01860 -0.01947 1.87477 A22 2.50465 0.00357 0.01588 0.01953 0.03532 2.53998 A23 1.88455 -0.00096 -0.01509 -0.00060 -0.01580 1.86875 A24 1.89358 -0.00260 -0.00076 -0.01844 -0.01927 1.87432 A25 1.33140 0.01377 0.01053 -0.00098 0.00939 1.34079 A26 1.96846 -0.00445 -0.00565 -0.01002 -0.01553 1.95294 A27 1.92941 -0.00301 -0.00170 -0.00216 -0.00374 1.92567 A28 1.96839 -0.00445 -0.00569 -0.00994 -0.01548 1.95291 A29 1.92939 -0.00300 -0.00172 -0.00207 -0.00367 1.92572 A30 2.16422 0.00423 0.00541 0.01666 0.02192 2.18614 D1 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D2 -3.13075 -0.00034 0.00084 -0.01871 -0.01794 3.13449 D3 3.13071 0.00034 -0.00084 0.01873 0.01796 -3.13451 D4 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 D5 -0.00453 0.00015 -0.00030 0.00775 0.00742 0.00289 D6 3.13943 0.00007 -0.00018 0.00373 0.00354 -3.14021 D7 -3.13570 -0.00011 0.00049 -0.01026 -0.00970 3.13778 D8 0.00827 -0.00020 0.00061 -0.01427 -0.01358 -0.00531 D9 -3.11099 -0.00041 0.00245 -0.02169 -0.01899 -3.12998 D10 -0.00586 -0.00006 -0.00500 0.00005 -0.00502 -0.01088 D11 0.01931 -0.00006 0.00158 -0.00217 -0.00040 0.01892 D12 3.12444 0.00029 -0.00587 0.01957 0.01358 3.13802 D13 0.00457 -0.00015 0.00030 -0.00777 -0.00745 -0.00288 D14 -3.13941 -0.00007 0.00018 -0.00374 -0.00355 3.14023 D15 3.13574 0.00011 -0.00048 0.01024 0.00969 -3.13776 D16 -0.00824 0.00020 -0.00061 0.01427 0.01358 0.00534 D17 3.11098 0.00041 -0.00245 0.02171 0.01901 3.12999 D18 0.00589 0.00006 0.00501 -0.00006 0.00502 0.01091 D19 -0.01931 0.00006 -0.00158 0.00218 0.00040 -0.01891 D20 -3.12440 -0.00029 0.00588 -0.01959 -0.01359 -3.13799 D21 -0.00476 0.00017 -0.00032 0.00812 0.00776 0.00300 D22 3.13765 0.00013 -0.00023 0.00537 0.00513 -3.14041 D23 3.13936 0.00008 -0.00018 0.00387 0.00364 -3.14019 D24 -0.00143 0.00004 -0.00010 0.00112 0.00101 -0.00042 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -3.14082 -0.00003 0.00008 -0.00263 -0.00253 3.13984 D27 3.14081 0.00003 -0.00008 0.00263 0.00253 -3.13985 D28 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D29 0.00476 -0.00017 0.00032 -0.00812 -0.00776 -0.00301 D30 -3.13934 -0.00008 0.00018 -0.00389 -0.00366 3.14018 D31 -3.13765 -0.00013 0.00023 -0.00535 -0.00511 3.14042 D32 0.00143 -0.00004 0.00010 -0.00113 -0.00101 0.00042 D33 0.00620 0.00012 0.00539 -0.00006 0.00525 0.01145 D34 1.91306 0.00072 0.00395 -0.01013 -0.00653 1.90653 D35 -1.86334 -0.00143 0.00364 0.00217 0.00572 -1.85762 D36 3.12492 0.00047 0.00012 0.01432 0.01478 3.13971 D37 -1.25140 0.00107 -0.00133 0.00425 0.00301 -1.24839 D38 1.25539 -0.00108 -0.00163 0.01655 0.01525 1.27064 D39 -0.00621 -0.00012 -0.00539 0.00006 -0.00525 -0.01146 D40 -1.91316 -0.00071 -0.00399 0.01023 0.00659 -1.90658 D41 1.86336 0.00143 -0.00362 -0.00228 -0.00580 1.85755 D42 -3.12491 -0.00047 -0.00011 -0.01433 -0.01479 -3.13970 D43 1.25132 -0.00106 0.00129 -0.00416 -0.00295 1.24837 D44 -1.25535 0.00108 0.00166 -0.01667 -0.01534 -1.27069 Item Value Threshold Converged? Maximum Force 0.006357 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.068716 0.001800 NO RMS Displacement 0.011925 0.001200 NO Predicted change in Energy=-4.492114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608615 -0.269906 -0.026950 2 6 0 -1.608624 1.248997 -0.026904 3 6 0 -0.280210 1.900132 -0.004431 4 6 0 0.877464 1.217898 0.018344 5 6 0 0.877487 -0.238776 0.018294 6 6 0 -0.280190 -0.920998 -0.004526 7 6 0 -2.685283 -1.010988 -0.052795 8 6 0 -2.685206 1.990266 -0.052721 9 1 0 -0.296149 2.991094 -0.006017 10 1 0 1.843434 1.722085 0.035697 11 1 0 1.843458 -0.742941 0.035604 12 1 0 -0.296147 -2.011965 -0.006197 13 1 0 -3.059188 -1.983958 -0.054941 14 1 0 -3.058650 2.963455 -0.054810 15 16 0 -4.577724 0.491053 -0.073002 16 8 0 -5.239316 0.491427 -1.327587 17 8 0 -5.220424 0.491268 1.191709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518903 0.000000 3 C 2.544451 1.479583 0.000000 4 C 2.897620 2.486694 1.343938 0.000000 5 C 2.486709 2.897630 2.432222 1.456674 0.000000 6 C 1.479573 2.544429 2.821130 2.432193 1.343936 7 C 1.307320 2.503477 3.776418 4.203113 3.646189 8 C 2.503615 1.307354 2.407169 3.646124 4.203148 9 H 3.515270 2.181267 1.091080 2.126543 3.436578 10 H 3.986050 3.484886 2.131472 1.089772 2.185940 11 H 3.484894 3.986050 3.390782 2.185940 1.089763 12 H 2.181232 3.515238 3.912129 3.436565 2.126550 13 H 2.245645 3.543575 4.776131 5.074887 4.306789 14 H 3.543727 2.245600 2.975386 4.306427 5.074722 15 S 3.065418 3.064663 4.523144 5.504155 5.504572 16 O 3.931066 3.930346 5.322399 6.305100 6.305543 17 O 3.887117 3.886422 5.274596 6.252121 6.252551 6 7 8 9 10 6 C 0.000000 7 C 2.407260 0.000000 8 C 3.776491 3.001254 0.000000 9 H 3.912124 4.661202 2.590643 0.000000 10 H 3.390764 5.290255 4.537435 2.487958 0.000000 11 H 2.131477 4.537528 5.290276 4.303797 2.465027 12 H 1.091085 2.590772 4.661289 5.003058 4.303799 13 H 2.975778 1.042344 3.991782 5.691038 6.146436 14 H 4.776122 3.991943 1.042383 2.763070 5.057630 15 S 4.524089 2.416168 2.414472 4.958485 6.539001 16 O 5.323380 3.225745 3.224171 5.694715 7.316995 17 O 5.275547 3.198829 3.197332 5.650855 7.262876 11 12 13 14 15 11 H 0.000000 12 H 2.487986 0.000000 13 H 5.058089 2.763613 0.000000 14 H 6.146236 5.691098 4.947413 0.000000 15 S 6.539581 4.959987 2.903784 2.901843 0.000000 16 O 7.317626 5.696312 3.535551 3.533580 1.418340 17 O 7.263490 5.652404 3.514516 3.512661 1.418646 16 17 16 O 0.000000 17 O 2.519368 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.767346 0.759799 0.003420 2 6 0 0.766759 -0.759104 0.003409 3 6 0 2.095115 -1.410744 0.002577 4 6 0 3.253266 -0.728951 -0.001367 5 6 0 3.253843 0.727722 -0.001350 6 6 0 2.096208 1.410385 0.002607 7 6 0 -0.309318 1.501291 0.011720 8 6 0 -0.310383 -1.499962 0.011716 9 1 0 2.078737 -2.501700 0.003928 10 1 0 4.219198 -1.233506 -0.002983 11 1 0 4.220160 1.231520 -0.002946 12 1 0 2.080641 2.501358 0.003993 13 1 0 -0.682838 2.474404 0.007757 14 1 0 -0.684181 -2.473010 0.007749 15 16 0 -2.202409 -0.000029 0.001154 16 8 0 -2.884335 -0.000115 1.244805 17 8 0 -2.824438 -0.000037 -1.273850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4399761 0.5696396 0.5090297 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0773655006 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000513 -0.000004 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.140903941105 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0043 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 -0.000168492 0.003129126 -0.000640749 2 6 -0.000150745 -0.003110693 -0.000642219 3 6 0.000114866 0.001183193 0.000297791 4 6 0.000180501 -0.000167198 -0.000084194 5 6 0.000177486 0.000170583 -0.000085226 6 6 0.000114555 -0.001192867 0.000297230 7 6 -0.052021395 0.042811569 -0.000065448 8 6 -0.052127277 -0.042807512 -0.000067997 9 1 -0.000110192 0.000096968 -0.000010036 10 1 -0.000068203 -0.000206896 0.000013870 11 1 -0.000066843 0.000205886 0.000014214 12 1 -0.000109430 -0.000096563 -0.000009657 13 1 -0.001291952 0.000819935 -0.000324502 14 1 -0.001274005 -0.000809300 -0.000324289 15 16 0.106141080 -0.000023062 0.002088846 16 8 0.000665582 -0.000001724 -0.001673694 17 8 -0.000005537 -0.000001445 0.001216061 ------------------------------------------------------------------- Cartesian Forces: Max 0.106141080 RMS 0.019996219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065786943 RMS 0.009943584 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.73D-04 DEPred=-4.49D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.4270D+00 3.0071D-01 Trust test= 1.27D+00 RLast= 1.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01223 0.01503 0.01668 0.01726 Eigenvalues --- 0.01931 0.01989 0.02041 0.02087 0.02161 Eigenvalues --- 0.02202 0.02435 0.06609 0.07013 0.07644 Eigenvalues --- 0.13325 0.14656 0.15994 0.15995 0.16000 Eigenvalues --- 0.16000 0.16050 0.18885 0.22000 0.22496 Eigenvalues --- 0.24187 0.24668 0.30032 0.34644 0.34651 Eigenvalues --- 0.34711 0.34724 0.35654 0.35828 0.36051 Eigenvalues --- 0.36317 0.37445 0.52632 0.53875 0.54476 Eigenvalues --- 0.62367 0.97334 0.984941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40048059D-04 EMin= 8.30373993D-03 Quartic linear search produced a step of 0.33285. Iteration 1 RMS(Cart)= 0.00654521 RMS(Int)= 0.00009594 Iteration 2 RMS(Cart)= 0.00005740 RMS(Int)= 0.00006763 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006763 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87031 -0.00823 -0.00691 -0.00595 -0.01286 2.85745 R2 2.79599 0.00012 0.00093 0.00105 0.00199 2.79798 R3 2.47048 -0.00295 0.00273 -0.00314 -0.00041 2.47007 R4 2.79601 0.00012 0.00094 0.00104 0.00198 2.79799 R5 2.47054 -0.00295 0.00273 -0.00312 -0.00039 2.47015 R6 2.53968 0.00074 -0.00070 0.00124 0.00053 2.54021 R7 2.06184 0.00010 0.00059 -0.00003 0.00056 2.06240 R8 2.75271 0.00089 0.00190 -0.00059 0.00130 2.75402 R9 2.05937 -0.00016 -0.00041 -0.00041 -0.00082 2.05855 R10 2.53967 0.00074 -0.00070 0.00124 0.00054 2.54021 R11 2.05935 -0.00015 -0.00041 -0.00041 -0.00082 2.05854 R12 2.06185 0.00010 0.00059 -0.00003 0.00056 2.06241 R13 1.96974 -0.00030 -0.00171 -0.00071 -0.00241 1.96733 R14 4.56590 -0.06575 0.00000 0.00000 0.00000 4.56590 R15 1.96982 -0.00030 -0.00171 -0.00070 -0.00240 1.96742 R16 4.56269 -0.06579 0.00000 0.00000 0.00000 4.56269 R17 2.68028 0.00117 -0.00036 0.00126 0.00091 2.68118 R18 2.68085 0.00109 -0.00033 0.00114 0.00081 2.68166 A1 2.02646 0.00190 0.00093 0.00214 0.00306 2.02952 A2 2.17349 -0.00653 0.00369 -0.00228 0.00141 2.17490 A3 2.08321 0.00463 -0.00461 0.00021 -0.00444 2.07877 A4 2.02648 0.00189 0.00092 0.00213 0.00304 2.02952 A5 2.17366 -0.00653 0.00368 -0.00230 0.00136 2.17502 A6 2.08303 0.00464 -0.00459 0.00024 -0.00438 2.07864 A7 2.15346 -0.00184 -0.00032 -0.00326 -0.00357 2.14989 A8 2.01185 0.00081 -0.00082 0.00126 0.00044 2.01229 A9 2.11787 0.00103 0.00113 0.00200 0.00313 2.12100 A10 2.10325 -0.00006 -0.00061 0.00114 0.00053 2.10378 A11 2.12816 0.00019 -0.00020 0.00099 0.00080 2.12896 A12 2.05177 -0.00013 0.00080 -0.00213 -0.00133 2.05044 A13 2.10321 -0.00006 -0.00060 0.00115 0.00054 2.10375 A14 2.05178 -0.00013 0.00080 -0.00213 -0.00133 2.05045 A15 2.12819 0.00018 -0.00020 0.00099 0.00079 2.12898 A16 2.15350 -0.00184 -0.00032 -0.00327 -0.00359 2.14991 A17 2.01181 0.00081 -0.00081 0.00127 0.00046 2.01226 A18 2.11788 0.00103 0.00113 0.00200 0.00313 2.12101 A19 2.54031 0.00127 0.01183 0.00585 0.01766 2.55797 A20 1.86797 0.00044 -0.00527 0.00499 -0.00028 1.86769 A21 1.87477 -0.00170 -0.00648 -0.01076 -0.01727 1.85749 A22 2.53998 0.00124 0.01176 0.00572 0.01745 2.55743 A23 1.86875 0.00045 -0.00526 0.00501 -0.00026 1.86849 A24 1.87432 -0.00169 -0.00641 -0.01064 -0.01708 1.85723 A25 1.34079 0.01218 0.00312 -0.00526 -0.00215 1.33864 A26 1.95294 -0.00323 -0.00517 -0.00423 -0.00937 1.94357 A27 1.92567 -0.00228 -0.00124 0.00154 0.00023 1.92591 A28 1.95291 -0.00323 -0.00515 -0.00422 -0.00933 1.94358 A29 1.92572 -0.00228 -0.00122 0.00155 0.00027 1.92599 A30 2.18614 0.00239 0.00730 0.00579 0.01311 2.19925 D1 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D2 3.13449 0.00009 -0.00597 0.01132 0.00526 3.13975 D3 -3.13451 -0.00009 0.00598 -0.01131 -0.00524 -3.13976 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.00289 -0.00005 0.00247 -0.00565 -0.00318 -0.00029 D6 -3.14021 -0.00001 0.00118 -0.00267 -0.00149 3.14149 D7 3.13778 -0.00001 -0.00323 0.00502 0.00178 3.13956 D8 -0.00531 0.00002 -0.00452 0.00800 0.00347 -0.00184 D9 -3.12998 -0.00013 -0.00632 0.00033 -0.00618 -3.13616 D10 -0.01088 0.00001 -0.00167 0.00702 0.00532 -0.00556 D11 0.01892 -0.00020 -0.00013 -0.01132 -0.01159 0.00733 D12 3.13802 -0.00007 0.00452 -0.00463 -0.00009 3.13793 D13 -0.00288 0.00005 -0.00248 0.00566 0.00318 0.00030 D14 3.14023 0.00001 -0.00118 0.00267 0.00148 -3.14148 D15 -3.13776 0.00001 0.00322 -0.00503 -0.00180 -3.13956 D16 0.00534 -0.00002 0.00452 -0.00802 -0.00349 0.00184 D17 3.12999 0.00013 0.00633 -0.00034 0.00618 3.13617 D18 0.01091 -0.00001 0.00167 -0.00705 -0.00535 0.00556 D19 -0.01891 0.00020 0.00013 0.01134 0.01161 -0.00730 D20 -3.13799 0.00007 -0.00452 0.00463 0.00008 -3.13792 D21 0.00300 -0.00005 0.00258 -0.00589 -0.00331 -0.00031 D22 -3.14041 -0.00002 0.00171 -0.00226 -0.00056 -3.14097 D23 -3.14019 -0.00001 0.00121 -0.00273 -0.00151 3.14148 D24 -0.00042 0.00002 0.00034 0.00090 0.00124 0.00082 D25 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D26 3.13984 0.00003 -0.00084 0.00349 0.00265 -3.14070 D27 -3.13985 -0.00003 0.00084 -0.00348 -0.00264 3.14070 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -0.00301 0.00005 -0.00258 0.00590 0.00331 0.00031 D30 3.14018 0.00002 -0.00122 0.00275 0.00153 -3.14148 D31 3.14042 0.00002 -0.00170 0.00225 0.00055 3.14097 D32 0.00042 -0.00002 -0.00034 -0.00090 -0.00124 -0.00082 D33 0.01145 0.00010 0.00175 -0.00740 -0.00562 0.00583 D34 1.90653 0.00117 -0.00217 -0.01331 -0.01535 1.89118 D35 -1.85762 -0.00159 0.00190 -0.00720 -0.00519 -1.86281 D36 3.13971 0.00021 0.00492 -0.00327 0.00141 3.14111 D37 -1.24839 0.00128 0.00100 -0.00918 -0.00833 -1.25672 D38 1.27064 -0.00148 0.00508 -0.00307 0.00183 1.27247 D39 -0.01146 -0.00010 -0.00175 0.00740 0.00562 -0.00583 D40 -1.90658 -0.00116 0.00219 0.01333 0.01540 -1.89117 D41 1.85755 0.00159 -0.00193 0.00719 0.00516 1.86272 D42 -3.13970 -0.00021 -0.00492 0.00327 -0.00141 -3.14111 D43 1.24837 -0.00127 -0.00098 0.00920 0.00836 1.25673 D44 -1.27069 0.00148 -0.00511 0.00305 -0.00188 -1.27257 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.036469 0.001800 NO RMS Displacement 0.006566 0.001200 NO Predicted change in Energy=-1.079547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607138 -0.266485 -0.027339 2 6 0 -1.607144 1.245614 -0.027296 3 6 0 -0.279783 1.901246 -0.004278 4 6 0 0.877824 1.218246 0.015420 5 6 0 0.877838 -0.239117 0.015369 6 6 0 -0.279775 -0.922103 -0.004371 7 6 0 -2.682701 -1.008956 -0.047971 8 6 0 -2.682653 1.988235 -0.047885 9 1 0 -0.298583 2.992461 -0.004460 10 1 0 1.844079 1.720942 0.032760 11 1 0 1.844093 -0.741804 0.032674 12 1 0 -0.298598 -2.013322 -0.004626 13 1 0 -3.071810 -1.974561 -0.052337 14 1 0 -3.071141 2.954140 -0.052191 15 16 0 -4.576728 0.491037 -0.071386 16 8 0 -5.220017 0.491368 -1.335992 17 8 0 -5.221647 0.491204 1.192677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512099 0.000000 3 C 2.541941 1.480631 0.000000 4 C 2.895046 2.485485 1.344221 0.000000 5 C 2.485494 2.895061 2.433439 1.457363 0.000000 6 C 1.480627 2.541935 2.823349 2.433417 1.344219 7 C 1.307104 2.498066 3.774281 4.200212 3.643363 8 C 2.498183 1.307146 2.404839 3.643334 4.200261 9 H 3.511919 2.182734 1.091377 2.128888 3.439107 10 H 3.983012 3.484320 2.131824 1.089337 2.185351 11 H 3.484326 3.983021 3.390859 2.185353 1.089331 12 H 2.182712 3.511904 3.914613 3.439099 2.128897 13 H 2.250202 3.537711 4.776986 5.079194 4.314634 14 H 3.537845 2.250104 2.983716 4.314188 5.078965 15 S 3.065003 3.064272 4.522934 5.503499 5.503902 16 O 3.916607 3.915920 5.307272 6.287951 6.288372 17 O 3.889370 3.888715 5.276641 6.254444 6.254849 6 7 8 9 10 6 C 0.000000 7 C 2.404890 0.000000 8 C 3.774359 2.997191 0.000000 9 H 3.914609 4.658030 2.587305 0.000000 10 H 3.390844 5.286833 4.535334 2.491816 0.000000 11 H 2.131828 4.535386 5.286873 4.305481 2.462746 12 H 1.091381 2.587388 4.658116 5.005783 4.305484 13 H 2.984196 1.041066 3.981860 5.688971 6.150606 14 H 4.776952 3.982089 1.041112 2.773234 5.068272 15 S 4.523856 2.416168 2.414472 4.956221 6.538370 16 O 5.308212 3.216823 3.215284 5.678817 7.299781 17 O 5.277543 3.199365 3.197903 5.650308 7.265133 11 12 13 14 15 11 H 0.000000 12 H 2.491841 0.000000 13 H 5.068828 2.773893 0.000000 14 H 6.150343 5.689019 4.928700 0.000000 15 S 6.538935 4.957689 2.888653 2.886873 0.000000 16 O 7.300384 5.680350 3.513314 3.511561 1.418820 17 O 7.265713 5.651778 3.500265 3.498631 1.419076 16 17 16 O 0.000000 17 O 2.528670 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.766605 0.756378 0.003232 2 6 0 0.766041 -0.755721 0.003221 3 6 0 2.093357 -1.411844 0.001070 4 6 0 3.251383 -0.729272 -0.000458 5 6 0 3.251935 0.728091 -0.000437 6 6 0 2.094408 1.411505 0.001103 7 6 0 -0.308874 1.499246 0.006952 8 6 0 -0.309933 -1.497945 0.006930 9 1 0 2.074154 -2.503052 0.000978 10 1 0 4.217606 -1.232325 -0.002608 11 1 0 4.218528 1.230421 -0.002573 12 1 0 2.075986 2.502731 0.001039 13 1 0 -0.697647 2.464995 0.005186 14 1 0 -0.698798 -2.463706 0.005154 15 16 0 -2.203591 -0.000048 0.000646 16 8 0 -2.866664 -0.000107 1.254992 17 8 0 -2.828574 -0.000010 -1.273391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4385828 0.5704285 0.5099958 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.1827648575 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000469 -0.000003 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.140774389552 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0043 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 0.000183763 -0.001177552 -0.000173004 2 6 0.000192403 0.001187563 -0.000172087 3 6 0.000376312 0.000516208 -0.000002154 4 6 -0.000236230 -0.000262049 0.000052824 5 6 -0.000237290 0.000262697 0.000053378 6 6 0.000378636 -0.000520561 -0.000001784 7 6 -0.052777646 0.042793139 -0.000538846 8 6 -0.052867829 -0.042782747 -0.000542092 9 1 0.000024808 -0.000246083 0.000010811 10 1 0.000065593 -0.000044259 -0.000029516 11 1 0.000065890 0.000044093 -0.000029693 12 1 0.000025005 0.000246846 0.000010801 13 1 -0.000617945 0.000165492 -0.000140754 14 1 -0.000606309 -0.000157473 -0.000140576 15 16 0.106368799 -0.000027999 0.001985117 16 8 0.000045544 0.000001057 -0.000469376 17 8 -0.000383503 0.000001629 0.000126951 ------------------------------------------------------------------- Cartesian Forces: Max 0.106368799 RMS 0.020081364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064875809 RMS 0.009792612 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.30D-04 DEPred=-1.08D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 1.4270D+00 1.6859D-01 Trust test= 1.20D+00 RLast= 5.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00821 0.01227 0.01502 0.01669 0.01729 Eigenvalues --- 0.01929 0.02016 0.02042 0.02088 0.02141 Eigenvalues --- 0.02202 0.02436 0.06114 0.06573 0.07578 Eigenvalues --- 0.13297 0.13790 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16065 0.16628 0.22000 0.22680 Eigenvalues --- 0.24192 0.24672 0.33464 0.34651 0.34653 Eigenvalues --- 0.34711 0.35361 0.35657 0.35897 0.36122 Eigenvalues --- 0.36317 0.37321 0.52632 0.53869 0.54497 Eigenvalues --- 0.64537 0.96679 0.984961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.94680897D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25102 -0.25102 Iteration 1 RMS(Cart)= 0.00439196 RMS(Int)= 0.00002572 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00001973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001973 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85745 -0.00490 -0.00323 0.00399 0.00077 2.85822 R2 2.79798 -0.00007 0.00050 0.00039 0.00089 2.79887 R3 2.47007 -0.00275 -0.00010 0.00071 0.00061 2.47068 R4 2.79799 -0.00008 0.00050 0.00038 0.00087 2.79886 R5 2.47015 -0.00275 -0.00010 0.00071 0.00061 2.47076 R6 2.54021 0.00032 0.00013 -0.00023 -0.00010 2.54011 R7 2.06240 -0.00025 0.00014 -0.00085 -0.00071 2.06170 R8 2.75402 0.00061 0.00033 -0.00025 0.00008 2.75410 R9 2.05855 0.00004 -0.00021 0.00015 -0.00006 2.05849 R10 2.54021 0.00032 0.00013 -0.00023 -0.00010 2.54011 R11 2.05854 0.00004 -0.00020 0.00015 -0.00006 2.05848 R12 2.06241 -0.00025 0.00014 -0.00085 -0.00071 2.06170 R13 1.96733 0.00008 -0.00061 0.00060 -0.00001 1.96732 R14 4.56590 -0.06483 0.00000 0.00000 0.00000 4.56590 R15 1.96742 0.00008 -0.00060 0.00061 0.00000 1.96742 R16 4.56269 -0.06488 0.00000 0.00000 0.00000 4.56269 R17 2.68118 0.00040 0.00023 0.00057 0.00079 2.68198 R18 2.68166 0.00029 0.00020 0.00044 0.00065 2.68231 A1 2.02952 0.00129 0.00077 0.00012 0.00089 2.03040 A2 2.17490 -0.00660 0.00035 -0.00305 -0.00269 2.17221 A3 2.07877 0.00532 -0.00111 0.00293 0.00181 2.08057 A4 2.02952 0.00128 0.00076 0.00012 0.00088 2.03040 A5 2.17502 -0.00660 0.00034 -0.00306 -0.00271 2.17231 A6 2.07864 0.00532 -0.00110 0.00294 0.00183 2.08047 A7 2.14989 -0.00141 -0.00090 -0.00135 -0.00225 2.14764 A8 2.01229 0.00073 0.00011 0.00086 0.00097 2.01326 A9 2.12100 0.00068 0.00079 0.00049 0.00128 2.12228 A10 2.10378 0.00013 0.00013 0.00124 0.00137 2.10515 A11 2.12896 0.00001 0.00020 -0.00023 -0.00004 2.12893 A12 2.05044 -0.00013 -0.00033 -0.00100 -0.00133 2.04911 A13 2.10375 0.00013 0.00014 0.00124 0.00137 2.10513 A14 2.05045 -0.00013 -0.00033 -0.00100 -0.00133 2.04911 A15 2.12898 0.00001 0.00020 -0.00024 -0.00004 2.12894 A16 2.14991 -0.00141 -0.00090 -0.00136 -0.00226 2.14765 A17 2.01226 0.00073 0.00011 0.00086 0.00098 2.01324 A18 2.12101 0.00068 0.00079 0.00050 0.00128 2.12229 A19 2.55797 0.00052 0.00443 0.00133 0.00576 2.56373 A20 1.86769 0.00022 -0.00007 0.00411 0.00404 1.87173 A21 1.85749 -0.00074 -0.00434 -0.00542 -0.00976 1.84773 A22 2.55743 0.00050 0.00438 0.00124 0.00561 2.56304 A23 1.86849 0.00023 -0.00006 0.00412 0.00405 1.87254 A24 1.85723 -0.00073 -0.00429 -0.00533 -0.00963 1.84760 A25 1.33864 0.01274 -0.00054 -0.00210 -0.00266 1.33598 A26 1.94357 -0.00277 -0.00235 -0.00119 -0.00354 1.94003 A27 1.92591 -0.00213 0.00006 0.00243 0.00248 1.92838 A28 1.94358 -0.00277 -0.00234 -0.00121 -0.00355 1.94003 A29 1.92599 -0.00214 0.00007 0.00241 0.00246 1.92845 A30 2.19925 0.00143 0.00329 -0.00077 0.00252 2.20177 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.13975 -0.00001 0.00132 -0.00037 0.00094 3.14069 D3 -3.13976 0.00001 -0.00132 0.00038 -0.00093 -3.14068 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00029 0.00001 -0.00080 0.00087 0.00008 -0.00021 D6 3.14149 0.00001 -0.00037 0.00026 -0.00011 3.14138 D7 3.13956 -0.00001 0.00045 0.00052 0.00096 3.14052 D8 -0.00184 -0.00001 0.00087 -0.00009 0.00077 -0.00107 D9 -3.13616 -0.00009 -0.00155 -0.00309 -0.00469 -3.14085 D10 -0.00556 -0.00002 0.00134 0.00228 0.00361 -0.00195 D11 0.00733 -0.00008 -0.00291 -0.00271 -0.00566 0.00167 D12 3.13793 -0.00001 -0.00002 0.00266 0.00265 3.14058 D13 0.00030 -0.00001 0.00080 -0.00089 -0.00009 0.00021 D14 -3.14148 -0.00001 0.00037 -0.00027 0.00010 -3.14138 D15 -3.13956 0.00001 -0.00045 -0.00052 -0.00096 -3.14053 D16 0.00184 0.00001 -0.00088 0.00009 -0.00077 0.00107 D17 3.13617 0.00009 0.00155 0.00310 0.00470 3.14088 D18 0.00556 0.00002 -0.00134 -0.00228 -0.00361 0.00195 D19 -0.00730 0.00008 0.00291 0.00270 0.00565 -0.00165 D20 -3.13792 0.00001 0.00002 -0.00267 -0.00266 -3.14058 D21 -0.00031 0.00001 -0.00083 0.00091 0.00009 -0.00022 D22 -3.14097 -0.00001 -0.00014 -0.00051 -0.00065 3.14157 D23 3.14148 0.00001 -0.00038 0.00026 -0.00012 3.14137 D24 0.00082 -0.00002 0.00031 -0.00117 -0.00085 -0.00003 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -3.14070 -0.00002 0.00066 -0.00137 -0.00071 -3.14141 D27 3.14070 0.00002 -0.00066 0.00137 0.00071 3.14141 D28 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D29 0.00031 -0.00001 0.00083 -0.00092 -0.00009 0.00022 D30 -3.14148 -0.00001 0.00038 -0.00027 0.00011 -3.14137 D31 3.14097 0.00001 0.00014 0.00052 0.00066 -3.14156 D32 -0.00082 0.00002 -0.00031 0.00117 0.00086 0.00003 D33 0.00583 0.00008 -0.00141 -0.00238 -0.00379 0.00205 D34 1.89118 0.00168 -0.00385 -0.00425 -0.00806 1.88312 D35 -1.86281 -0.00193 -0.00130 -0.00398 -0.00526 -1.86807 D36 3.14111 0.00012 0.00035 0.00072 0.00100 -3.14107 D37 -1.25672 0.00173 -0.00209 -0.00114 -0.00327 -1.26000 D38 1.27247 -0.00189 0.00046 -0.00088 -0.00047 1.27200 D39 -0.00583 -0.00008 0.00141 0.00238 0.00379 -0.00205 D40 -1.89117 -0.00168 0.00387 0.00423 0.00805 -1.88312 D41 1.86272 0.00193 0.00130 0.00401 0.00528 1.86799 D42 -3.14111 -0.00012 -0.00035 -0.00073 -0.00101 3.14106 D43 1.25673 -0.00173 0.00210 0.00112 0.00325 1.25999 D44 -1.27257 0.00189 -0.00047 0.00090 0.00048 -1.27208 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.015724 0.001800 NO RMS Displacement 0.004397 0.001200 NO Predicted change in Energy=-2.336796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604871 -0.266686 -0.025521 2 6 0 -1.604878 1.245821 -0.025473 3 6 0 -0.277651 1.902827 -0.004252 4 6 0 0.879000 1.218270 0.013966 5 6 0 0.879015 -0.239135 0.013921 6 6 0 -0.277637 -0.923684 -0.004339 7 6 0 -2.682735 -1.006444 -0.043743 8 6 0 -2.682708 1.985704 -0.043644 9 1 0 -0.296350 2.993671 -0.004306 10 1 0 1.845928 1.719664 0.029405 11 1 0 1.845946 -0.740517 0.029328 12 1 0 -0.296355 -2.014530 -0.004463 13 1 0 -3.079939 -1.968733 -0.050060 14 1 0 -3.079183 2.948350 -0.049899 15 16 0 -4.578710 0.491017 -0.071209 16 8 0 -5.212787 0.491356 -1.340930 17 8 0 -5.229968 0.491195 1.189986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512507 0.000000 3 C 2.543374 1.481094 0.000000 4 C 2.894178 2.484343 1.344169 0.000000 5 C 2.484352 2.894196 2.434381 1.457406 0.000000 6 C 1.481096 2.543377 2.826511 2.434361 1.344167 7 C 1.307427 2.496959 3.774896 4.199838 3.643919 8 C 2.497063 1.307469 2.406807 3.643904 4.199892 9 H 3.513204 2.183500 1.091004 2.129278 3.439891 10 H 3.982037 3.483619 2.131730 1.089305 2.184504 11 H 3.483627 3.982050 3.390878 2.184506 1.089300 12 H 2.183488 3.513199 3.917402 3.439884 2.129286 13 H 2.252419 3.536915 4.779528 5.082744 4.320755 14 H 3.537039 2.252282 2.990615 4.320238 5.082466 15 S 3.069189 3.068468 4.527339 5.506610 5.507008 16 O 3.914331 3.913649 5.304198 6.282834 6.283255 17 O 3.897841 3.897188 5.286241 6.263477 6.263879 6 7 8 9 10 6 C 0.000000 7 C 2.406843 0.000000 8 C 3.774977 2.992148 0.000000 9 H 3.917400 4.658037 2.590801 0.000000 10 H 3.390864 5.286379 4.537032 2.492706 0.000000 11 H 2.131734 4.537070 5.286427 4.305196 2.460180 12 H 1.091007 2.590867 4.658121 5.008201 4.305198 13 H 2.991173 1.041063 3.974344 5.689984 6.154247 14 H 4.779475 3.974620 1.041114 2.783575 5.076680 15 S 4.528254 2.416168 2.414472 4.960480 6.541841 16 O 5.305141 3.213606 3.212059 5.676222 7.294657 17 O 5.287142 3.202094 3.200615 5.659444 7.274915 11 12 13 14 15 11 H 0.000000 12 H 2.492730 0.000000 13 H 5.077318 2.784335 0.000000 14 H 6.153934 5.690024 4.917083 0.000000 15 S 6.542399 4.961934 2.880474 2.878806 0.000000 16 O 7.295260 5.677756 3.502488 3.500835 1.419241 17 O 7.275492 5.660910 3.494507 3.492965 1.419418 16 17 16 O 0.000000 17 O 2.530974 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.768689 0.756575 0.001250 2 6 0 0.768130 -0.755931 0.001233 3 6 0 2.095287 -1.413422 0.000624 4 6 0 3.252331 -0.729289 0.000342 5 6 0 3.252878 0.728117 0.000357 6 6 0 2.096332 1.413089 0.000652 7 6 0 -0.309057 1.496727 0.002729 8 6 0 -0.310122 -1.495421 0.002693 9 1 0 2.076191 -2.504259 0.000410 10 1 0 4.219200 -1.231035 -0.000081 11 1 0 4.220114 1.229145 -0.000054 12 1 0 2.078013 2.503942 0.000464 13 1 0 -0.705960 2.459161 0.002862 14 1 0 -0.706997 -2.457922 0.002814 15 16 0 -2.205778 -0.000042 0.000802 16 8 0 -2.859481 -0.000116 1.260531 17 8 0 -2.837386 -0.000014 -1.270347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4388174 0.5697620 0.5095737 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.1346812653 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000347 -0.000001 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.140744064072 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0043 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 -0.000444660 -0.001755821 -0.000067382 2 6 -0.000439449 0.001758611 -0.000067481 3 6 -0.000111383 -0.000126726 0.000017189 4 6 -0.000120682 -0.000202954 0.000006151 5 6 -0.000121125 0.000203224 0.000005744 6 6 -0.000110686 0.000125092 0.000017023 7 6 -0.052137593 0.042592230 -0.000843509 8 6 -0.052222874 -0.042575973 -0.000847579 9 1 -0.000021369 -0.000165151 -0.000000417 10 1 0.000098192 0.000036646 -0.000002009 11 1 0.000098179 -0.000036603 -0.000001869 12 1 -0.000021550 0.000165679 -0.000000246 13 1 -0.000226826 0.000115908 -0.000014450 14 1 -0.000219422 -0.000110280 -0.000014068 15 16 0.106325113 -0.000026912 0.002062380 16 8 -0.000018261 0.000001227 0.000061851 17 8 -0.000305606 0.000001803 -0.000311328 ------------------------------------------------------------------- Cartesian Forces: Max 0.106325113 RMS 0.019995208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064597910 RMS 0.009747696 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.03D-05 DEPred=-2.34D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 1.4270D+00 8.3828D-02 Trust test= 1.30D+00 RLast= 2.79D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00800 0.01229 0.01502 0.01670 0.01730 Eigenvalues --- 0.01918 0.02026 0.02043 0.02083 0.02132 Eigenvalues --- 0.02202 0.02438 0.05104 0.06543 0.07538 Eigenvalues --- 0.11162 0.14161 0.15610 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16099 0.22000 0.23155 Eigenvalues --- 0.24192 0.24671 0.33539 0.34651 0.34704 Eigenvalues --- 0.34711 0.35179 0.35660 0.35871 0.36087 Eigenvalues --- 0.36317 0.38554 0.52637 0.53852 0.54659 Eigenvalues --- 0.72797 0.97813 0.985201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.82968684D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.47812 -0.51124 0.03312 Iteration 1 RMS(Cart)= 0.00265675 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85822 -0.00484 0.00079 0.00147 0.00227 2.86049 R2 2.79887 -0.00057 0.00036 -0.00109 -0.00073 2.79813 R3 2.47068 -0.00368 0.00030 -0.00172 -0.00141 2.46926 R4 2.79886 -0.00057 0.00035 -0.00109 -0.00074 2.79812 R5 2.47076 -0.00367 0.00031 -0.00171 -0.00141 2.46935 R6 2.54011 0.00033 -0.00006 -0.00005 -0.00012 2.53999 R7 2.06170 -0.00016 -0.00036 -0.00034 -0.00070 2.06100 R8 2.75410 0.00051 0.00000 -0.00034 -0.00035 2.75375 R9 2.05849 0.00010 0.00000 0.00033 0.00033 2.05882 R10 2.54011 0.00033 -0.00006 -0.00005 -0.00012 2.53999 R11 2.05848 0.00010 0.00000 0.00033 0.00033 2.05881 R12 2.06170 -0.00017 -0.00036 -0.00034 -0.00070 2.06100 R13 1.96732 -0.00002 0.00008 -0.00024 -0.00016 1.96716 R14 4.56590 -0.06456 0.00000 0.00000 0.00000 4.56590 R15 1.96742 -0.00002 0.00008 -0.00023 -0.00015 1.96727 R16 4.56269 -0.06460 0.00000 0.00000 0.00000 4.56269 R17 2.68198 -0.00005 0.00035 -0.00007 0.00028 2.68225 R18 2.68231 -0.00014 0.00028 -0.00016 0.00012 2.68243 A1 2.03040 0.00117 0.00032 -0.00030 0.00002 2.03042 A2 2.17221 -0.00618 -0.00133 -0.00047 -0.00179 2.17042 A3 2.08057 0.00502 0.00101 0.00077 0.00178 2.08235 A4 2.03040 0.00116 0.00032 -0.00030 0.00001 2.03041 A5 2.17231 -0.00618 -0.00134 -0.00047 -0.00181 2.17051 A6 2.08047 0.00501 0.00102 0.00078 0.00179 2.08227 A7 2.14764 -0.00108 -0.00096 0.00045 -0.00051 2.14713 A8 2.01326 0.00052 0.00045 -0.00062 -0.00017 2.01309 A9 2.12228 0.00057 0.00051 0.00017 0.00068 2.12296 A10 2.10515 -0.00008 0.00064 -0.00014 0.00049 2.10565 A11 2.12893 0.00005 -0.00004 0.00004 0.00000 2.12893 A12 2.04911 0.00003 -0.00059 0.00010 -0.00049 2.04861 A13 2.10513 -0.00008 0.00064 -0.00014 0.00050 2.10562 A14 2.04911 0.00003 -0.00059 0.00010 -0.00049 2.04862 A15 2.12894 0.00005 -0.00004 0.00004 0.00000 2.12894 A16 2.14765 -0.00109 -0.00096 0.00044 -0.00051 2.14714 A17 2.01324 0.00052 0.00045 -0.00062 -0.00017 2.01307 A18 2.12229 0.00057 0.00051 0.00018 0.00068 2.12298 A19 2.56373 0.00036 0.00217 0.00157 0.00373 2.56746 A20 1.87173 -0.00022 0.00194 0.00079 0.00273 1.87446 A21 1.84773 -0.00014 -0.00410 -0.00236 -0.00646 1.84127 A22 2.56304 0.00035 0.00211 0.00150 0.00361 2.56665 A23 1.87254 -0.00021 0.00195 0.00079 0.00273 1.87528 A24 1.84760 -0.00014 -0.00404 -0.00230 -0.00634 1.84126 A25 1.33598 0.01279 -0.00120 -0.00064 -0.00186 1.33412 A26 1.94003 -0.00259 -0.00138 -0.00091 -0.00229 1.93774 A27 1.92838 -0.00215 0.00118 0.00200 0.00318 1.93156 A28 1.94003 -0.00259 -0.00139 -0.00093 -0.00231 1.93772 A29 1.92845 -0.00215 0.00117 0.00198 0.00314 1.93159 A30 2.20177 0.00120 0.00077 -0.00116 -0.00039 2.20138 D1 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D2 3.14069 0.00000 0.00028 0.00069 0.00096 -3.14154 D3 -3.14068 0.00000 -0.00027 -0.00069 -0.00095 3.14155 D4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D5 -0.00021 0.00000 0.00014 -0.00010 0.00004 -0.00017 D6 3.14138 0.00000 0.00000 -0.00014 -0.00014 3.14124 D7 3.14052 -0.00001 0.00040 0.00054 0.00094 3.14146 D8 -0.00107 -0.00001 0.00025 0.00051 0.00076 -0.00031 D9 -3.14085 -0.00003 -0.00204 0.00005 -0.00200 3.14033 D10 -0.00195 -0.00005 0.00155 0.00022 0.00176 -0.00019 D11 0.00167 -0.00003 -0.00232 -0.00065 -0.00298 -0.00131 D12 3.14058 -0.00005 0.00127 -0.00049 0.00078 3.14136 D13 0.00021 0.00000 -0.00015 0.00011 -0.00004 0.00017 D14 -3.14138 0.00000 0.00000 0.00014 0.00013 -3.14125 D15 -3.14053 0.00001 -0.00040 -0.00055 -0.00095 -3.14147 D16 0.00107 0.00001 -0.00025 -0.00052 -0.00077 0.00030 D17 3.14088 0.00003 0.00204 -0.00006 0.00200 -3.14031 D18 0.00195 0.00005 -0.00155 -0.00022 -0.00177 0.00018 D19 -0.00165 0.00003 0.00232 0.00065 0.00298 0.00133 D20 -3.14058 0.00005 -0.00128 0.00049 -0.00079 -3.14137 D21 -0.00022 0.00000 0.00015 -0.00011 0.00004 -0.00018 D22 3.14157 0.00000 -0.00029 0.00024 -0.00006 3.14151 D23 3.14137 0.00000 0.00000 -0.00014 -0.00014 3.14123 D24 -0.00003 0.00000 -0.00045 0.00021 -0.00024 -0.00027 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14141 0.00000 -0.00043 0.00034 -0.00009 -3.14150 D27 3.14141 0.00000 0.00043 -0.00034 0.00009 3.14150 D28 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D29 0.00022 0.00000 -0.00015 0.00011 -0.00004 0.00018 D30 -3.14137 0.00000 0.00000 0.00015 0.00015 -3.14123 D31 -3.14156 0.00000 0.00030 -0.00025 0.00005 -3.14151 D32 0.00003 0.00000 0.00045 -0.00021 0.00024 0.00027 D33 0.00205 0.00007 -0.00162 -0.00023 -0.00185 0.00019 D34 1.88312 0.00183 -0.00335 -0.00133 -0.00466 1.87846 D35 -1.86807 -0.00196 -0.00234 -0.00188 -0.00421 -1.87229 D36 -3.14107 0.00006 0.00043 -0.00013 0.00028 -3.14079 D37 -1.26000 0.00182 -0.00129 -0.00123 -0.00253 -1.26253 D38 1.27200 -0.00197 -0.00029 -0.00178 -0.00208 1.26991 D39 -0.00205 -0.00007 0.00162 0.00023 0.00186 -0.00019 D40 -1.88312 -0.00183 0.00334 0.00131 0.00464 -1.87848 D41 1.86799 0.00196 0.00235 0.00191 0.00426 1.87225 D42 3.14106 -0.00006 -0.00044 0.00014 -0.00028 3.14078 D43 1.25999 -0.00182 0.00128 0.00121 0.00250 1.26249 D44 -1.27208 0.00197 0.00029 0.00182 0.00212 -1.26996 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.012021 0.001800 NO RMS Displacement 0.002658 0.001200 NO Predicted change in Energy=-8.696969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603448 -0.267288 -0.025025 2 6 0 -1.603460 1.246419 -0.024977 3 6 0 -0.276582 1.903275 -0.004504 4 6 0 0.879688 1.218182 0.013107 5 6 0 0.879707 -0.239040 0.013063 6 6 0 -0.276559 -0.924135 -0.004590 7 6 0 -2.682043 -1.004693 -0.041629 8 6 0 -2.682038 1.983930 -0.041524 9 1 0 -0.295481 2.993746 -0.004420 10 1 0 1.847027 1.719182 0.027961 11 1 0 1.847051 -0.740023 0.027887 12 1 0 -0.295473 -2.014607 -0.004571 13 1 0 -3.084513 -1.964695 -0.048562 14 1 0 -3.083683 2.944341 -0.048388 15 16 0 -4.579401 0.490994 -0.070317 16 8 0 -5.208347 0.491353 -1.342751 17 8 0 -5.236329 0.491203 1.188006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513708 0.000000 3 C 2.544080 1.480704 0.000000 4 C 2.893793 2.483600 1.344107 0.000000 5 C 2.483607 2.893813 2.434508 1.457222 0.000000 6 C 1.480709 2.544089 2.827411 2.434490 1.344105 7 C 1.306678 2.496222 3.774109 4.198820 3.643525 8 C 2.496320 1.306724 2.407093 3.643522 4.198881 9 H 3.513623 2.182747 1.090635 2.129309 3.439808 10 H 3.981790 3.483126 2.131821 1.089480 2.184162 11 H 3.483133 3.981805 3.390854 2.184164 1.089476 12 H 2.182736 3.513622 3.917928 3.439802 2.129318 13 H 2.252843 3.536288 4.779918 5.084230 4.323971 14 H 3.536412 2.252676 2.994254 4.323392 5.083911 15 S 3.071375 3.070660 4.529142 5.507941 5.508335 16 O 3.912447 3.911760 5.301579 6.279395 6.279817 17 O 3.904431 3.903770 5.292931 6.270131 6.270537 6 7 8 9 10 6 C 0.000000 7 C 2.407117 0.000000 8 C 3.774194 2.988623 0.000000 9 H 3.917927 4.656670 2.591672 0.000000 10 H 3.390841 5.285528 4.537329 2.493171 0.000000 11 H 2.131824 4.537353 5.285583 4.304941 2.459205 12 H 1.090636 2.591721 4.656754 5.008353 4.304944 13 H 2.994880 1.040978 3.969091 5.689182 6.156046 14 H 4.779851 3.969412 1.041036 2.788986 5.081215 15 S 4.530050 2.416168 2.414472 4.961863 6.543476 16 O 5.302529 3.211430 3.209862 5.673566 7.291414 17 O 5.293844 3.205321 3.203807 5.665384 7.282003 11 12 13 14 15 11 H 0.000000 12 H 2.493196 0.000000 13 H 5.081928 2.789834 0.000000 14 H 6.155688 5.689218 4.909037 0.000000 15 S 6.544030 4.963305 2.874991 2.873425 0.000000 16 O 7.292021 5.675112 3.495393 3.493812 1.419388 17 O 7.282586 5.666867 3.491539 3.490049 1.419482 16 17 16 O 0.000000 17 O 2.530911 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.769946 0.757174 0.000581 2 6 0 0.769385 -0.756534 0.000567 3 6 0 2.096182 -1.413871 0.000335 4 6 0 3.252835 -0.729198 0.000334 5 6 0 3.253382 0.728024 0.000346 6 6 0 2.097230 1.413539 0.000358 7 6 0 -0.308509 1.494970 0.000727 8 6 0 -0.309588 -1.493653 0.000689 9 1 0 2.076891 -2.504335 -0.000013 10 1 0 4.220106 -1.230549 0.000238 11 1 0 4.221022 1.228655 0.000256 12 1 0 2.078715 2.504018 0.000026 13 1 0 -0.710690 2.455119 0.001503 14 1 0 -0.711639 -2.453918 0.001452 15 16 0 -2.206627 -0.000027 0.000526 16 8 0 -2.854894 -0.000123 1.263226 17 8 0 -2.844300 -0.000034 -1.267663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4402219 0.5693952 0.5093411 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.1274932168 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000250 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.140732846602 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0043 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 -0.000197515 -0.000910976 0.000016157 2 6 -0.000196693 0.000912761 0.000016602 3 6 -0.000062512 -0.000264985 0.000013969 4 6 0.000077512 -0.000047482 -0.000001986 5 6 0.000077314 0.000047598 -0.000001741 6 6 -0.000062090 0.000264505 0.000014153 7 6 -0.052710161 0.041757243 -0.000942195 8 6 -0.052787554 -0.041739862 -0.000946479 9 1 0.000016252 0.000023272 -0.000007594 10 1 0.000032430 0.000036590 0.000001399 11 1 0.000032431 -0.000036588 0.000001332 12 1 0.000016215 -0.000023190 -0.000007655 13 1 -0.000062677 0.000019519 0.000035014 14 1 -0.000058547 -0.000016667 0.000035315 15 16 0.106120881 -0.000023324 0.001913690 16 8 -0.000041161 0.000000533 0.000171120 17 8 -0.000194124 0.000001054 -0.000311102 ------------------------------------------------------------------- Cartesian Forces: Max 0.106120881 RMS 0.019960720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064329710 RMS 0.009705021 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.12D-05 DEPred=-8.70D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 1.4270D+00 5.4574D-02 Trust test= 1.29D+00 RLast= 1.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00791 0.01230 0.01501 0.01672 0.01730 Eigenvalues --- 0.01960 0.02032 0.02044 0.02099 0.02142 Eigenvalues --- 0.02202 0.02443 0.04465 0.06525 0.07514 Eigenvalues --- 0.09876 0.14348 0.15991 0.16000 0.16000 Eigenvalues --- 0.16006 0.16089 0.16402 0.22000 0.23551 Eigenvalues --- 0.24190 0.24671 0.32234 0.34651 0.34678 Eigenvalues --- 0.34711 0.34969 0.35661 0.35922 0.36122 Eigenvalues --- 0.36317 0.38477 0.52639 0.53842 0.54853 Eigenvalues --- 0.66925 0.97743 0.984801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.76006974D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44585 -0.43531 -0.09819 0.08765 Iteration 1 RMS(Cart)= 0.00117358 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86049 -0.00502 0.00215 0.00070 0.00285 2.86335 R2 2.79813 -0.00033 -0.00049 0.00034 -0.00015 2.79799 R3 2.46926 -0.00297 -0.00059 0.00010 -0.00049 2.46878 R4 2.79812 -0.00033 -0.00049 0.00034 -0.00015 2.79797 R5 2.46935 -0.00297 -0.00059 0.00010 -0.00049 2.46886 R6 2.53999 0.00042 -0.00010 0.00024 0.00014 2.54013 R7 2.06100 0.00002 -0.00037 0.00034 -0.00003 2.06097 R8 2.75375 0.00062 -0.00027 -0.00001 -0.00028 2.75347 R9 2.05882 0.00005 0.00022 0.00002 0.00024 2.05906 R10 2.53999 0.00042 -0.00010 0.00024 0.00014 2.54013 R11 2.05881 0.00005 0.00022 0.00002 0.00024 2.05905 R12 2.06100 0.00002 -0.00037 0.00034 -0.00003 2.06097 R13 1.96716 0.00001 0.00014 -0.00018 -0.00004 1.96713 R14 4.56590 -0.06429 0.00000 0.00000 0.00000 4.56590 R15 1.96727 0.00001 0.00014 -0.00017 -0.00003 1.96724 R16 4.56269 -0.06433 0.00000 0.00000 0.00000 4.56269 R17 2.68225 -0.00014 0.00005 -0.00011 -0.00006 2.68219 R18 2.68243 -0.00019 -0.00001 -0.00016 -0.00017 2.68226 A1 2.03042 0.00114 -0.00025 -0.00041 -0.00066 2.02976 A2 2.17042 -0.00603 -0.00095 0.00036 -0.00058 2.16983 A3 2.08235 0.00489 0.00120 0.00004 0.00124 2.08359 A4 2.03041 0.00113 -0.00025 -0.00041 -0.00066 2.02975 A5 2.17051 -0.00602 -0.00095 0.00036 -0.00059 2.16992 A6 2.08227 0.00489 0.00120 0.00005 0.00125 2.08351 A7 2.14713 -0.00098 0.00006 0.00070 0.00076 2.14789 A8 2.01309 0.00051 -0.00010 -0.00026 -0.00037 2.01273 A9 2.12296 0.00047 0.00004 -0.00043 -0.00039 2.12257 A10 2.10565 -0.00015 0.00019 -0.00029 -0.00010 2.10555 A11 2.12893 0.00006 -0.00007 0.00004 -0.00003 2.12889 A12 2.04861 0.00010 -0.00012 0.00025 0.00014 2.04875 A13 2.10562 -0.00015 0.00019 -0.00029 -0.00010 2.10553 A14 2.04862 0.00010 -0.00012 0.00025 0.00013 2.04876 A15 2.12894 0.00006 -0.00007 0.00004 -0.00004 2.12890 A16 2.14714 -0.00098 0.00006 0.00069 0.00076 2.14789 A17 2.01307 0.00051 -0.00010 -0.00026 -0.00037 2.01271 A18 2.12298 0.00047 0.00004 -0.00043 -0.00039 2.12259 A19 2.56746 0.00031 0.00018 0.00168 0.00186 2.56931 A20 1.87446 -0.00048 0.00128 -0.00069 0.00059 1.87505 A21 1.84127 0.00018 -0.00147 -0.00099 -0.00245 1.83882 A22 2.56665 0.00030 0.00014 0.00164 0.00178 2.56843 A23 1.87528 -0.00047 0.00128 -0.00069 0.00060 1.87587 A24 1.84126 0.00018 -0.00143 -0.00095 -0.00238 1.83888 A25 1.33412 0.01301 -0.00067 0.00066 -0.00002 1.33410 A26 1.93774 -0.00254 -0.00024 -0.00080 -0.00104 1.93670 A27 1.93156 -0.00230 0.00142 0.00100 0.00243 1.93399 A28 1.93772 -0.00254 -0.00025 -0.00080 -0.00105 1.93667 A29 1.93159 -0.00230 0.00140 0.00099 0.00240 1.93399 A30 2.20138 0.00125 -0.00130 -0.00052 -0.00182 2.19956 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14154 -0.00001 -0.00002 0.00047 0.00045 -3.14109 D3 3.14155 0.00001 0.00003 -0.00047 -0.00044 3.14111 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.00017 0.00000 0.00030 -0.00037 -0.00008 -0.00025 D6 3.14124 0.00001 0.00007 0.00010 0.00016 3.14141 D7 3.14146 -0.00001 0.00027 0.00007 0.00035 -3.14138 D8 -0.00031 0.00000 0.00004 0.00054 0.00059 0.00028 D9 3.14033 -0.00001 -0.00040 0.00062 0.00023 3.14056 D10 -0.00019 -0.00005 0.00036 -0.00037 -0.00001 -0.00020 D11 -0.00131 0.00000 -0.00037 0.00013 -0.00023 -0.00154 D12 3.14136 -0.00003 0.00038 -0.00085 -0.00047 3.14089 D13 0.00017 0.00000 -0.00030 0.00037 0.00007 0.00024 D14 -3.14125 -0.00001 -0.00007 -0.00010 -0.00017 -3.14141 D15 -3.14147 0.00001 -0.00027 -0.00007 -0.00035 3.14137 D16 0.00030 0.00000 -0.00005 -0.00054 -0.00059 -0.00029 D17 -3.14031 0.00001 0.00040 -0.00062 -0.00024 -3.14055 D18 0.00018 0.00005 -0.00036 0.00037 0.00001 0.00019 D19 0.00133 0.00000 0.00037 -0.00014 0.00022 0.00155 D20 -3.14137 0.00003 -0.00039 0.00085 0.00047 -3.14090 D21 -0.00018 0.00000 0.00031 -0.00039 -0.00008 -0.00026 D22 3.14151 0.00000 0.00002 -0.00011 -0.00009 3.14142 D23 3.14123 0.00001 0.00007 0.00011 0.00017 3.14140 D24 -0.00027 0.00000 -0.00022 0.00039 0.00016 -0.00011 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14150 0.00000 -0.00028 0.00027 -0.00001 -3.14151 D27 3.14150 0.00000 0.00028 -0.00027 0.00001 3.14152 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00018 0.00000 -0.00031 0.00039 0.00008 0.00026 D30 -3.14123 -0.00001 -0.00007 -0.00011 -0.00018 -3.14140 D31 -3.14151 0.00000 -0.00002 0.00011 0.00009 -3.14142 D32 0.00027 0.00000 0.00022 -0.00039 -0.00016 0.00011 D33 0.00019 0.00005 -0.00037 0.00039 0.00001 0.00020 D34 1.87846 0.00189 -0.00082 -0.00016 -0.00099 1.87746 D35 -1.87229 -0.00195 -0.00148 -0.00076 -0.00225 -1.87453 D36 -3.14079 0.00003 0.00001 -0.00017 -0.00013 -3.14092 D37 -1.26253 0.00187 -0.00043 -0.00071 -0.00113 -1.26366 D38 1.26991 -0.00197 -0.00109 -0.00131 -0.00239 1.26753 D39 -0.00019 -0.00005 0.00037 -0.00039 -0.00001 -0.00020 D40 -1.87848 -0.00189 0.00080 0.00015 0.00098 -1.87751 D41 1.87225 0.00195 0.00150 0.00077 0.00228 1.87453 D42 3.14078 -0.00003 -0.00001 0.00017 0.00013 3.14091 D43 1.26249 -0.00187 0.00042 0.00071 0.00112 1.26361 D44 -1.26996 0.00197 0.00112 0.00133 0.00242 -1.26754 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.006609 0.001800 NO RMS Displacement 0.001173 0.001200 YES Predicted change in Energy=-2.608450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603190 -0.268047 -0.025224 2 6 0 -1.603206 1.247171 -0.025174 3 6 0 -0.275970 1.903121 -0.004624 4 6 0 0.880433 1.218110 0.012968 5 6 0 0.880455 -0.238963 0.012925 6 6 0 -0.275939 -0.923983 -0.004708 7 6 0 -2.682005 -1.004680 -0.041412 8 6 0 -2.682013 1.983902 -0.041304 9 1 0 -0.294550 2.993580 -0.004698 10 1 0 1.847815 1.719301 0.027791 11 1 0 1.847845 -0.740131 0.027720 12 1 0 -0.294529 -2.014443 -0.004847 13 1 0 -3.086812 -1.963681 -0.048090 14 1 0 -3.085932 2.943344 -0.047907 15 16 0 -4.579397 0.490978 -0.069334 16 8 0 -5.207061 0.491352 -1.342365 17 8 0 -5.239826 0.491215 1.187053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515218 0.000000 3 C 2.544780 1.480625 0.000000 4 C 2.894564 2.484102 1.344179 0.000000 5 C 2.484108 2.894585 2.434369 1.457073 0.000000 6 C 1.480631 2.544792 2.827104 2.434352 1.344177 7 C 1.306420 2.496979 3.774343 4.199371 3.644228 8 C 2.497076 1.306467 2.407678 3.644229 4.199434 9 H 3.514423 2.182417 1.090617 2.129129 3.439518 10 H 3.982687 3.483570 2.131971 1.089605 2.184217 11 H 3.483577 3.982703 3.390932 2.184219 1.089602 12 H 2.182408 3.514424 3.917607 3.439513 2.129139 13 H 2.253183 3.537115 4.780678 5.085917 4.326382 14 H 3.537240 2.252996 2.996635 4.325758 5.085568 15 S 3.071787 3.071073 4.529660 5.508651 5.509044 16 O 3.911450 3.910758 5.300784 6.278749 6.279174 17 O 3.907841 3.907169 5.296550 6.274107 6.274518 6 7 8 9 10 6 C 0.000000 7 C 2.407699 0.000000 8 C 3.774430 2.988582 0.000000 9 H 3.917607 4.656970 2.592444 0.000000 10 H 3.390920 5.286221 4.538075 2.492904 0.000000 11 H 2.131974 4.538095 5.286278 4.304824 2.459432 12 H 1.090618 2.592489 4.657055 5.008023 4.304828 13 H 2.997308 1.040959 3.968289 5.689731 6.157975 14 H 4.780600 3.968638 1.041020 2.792167 5.083883 15 S 4.530568 2.416168 2.414472 4.962570 6.544254 16 O 5.301742 3.210374 3.208790 5.673029 7.290848 17 O 5.297476 3.207690 3.206147 5.669026 7.286064 11 12 13 14 15 11 H 0.000000 12 H 2.492930 0.000000 13 H 5.084649 2.793078 0.000000 14 H 6.157586 5.689765 4.907025 0.000000 15 S 6.544807 4.964009 2.872911 2.871410 0.000000 16 O 7.291460 5.674587 3.492535 3.490999 1.419356 17 O 7.286656 5.670530 3.491069 3.489602 1.419392 16 17 16 O 0.000000 17 O 2.529630 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.770187 0.757930 0.000720 2 6 0 0.769622 -0.757288 0.000707 3 6 0 2.096780 -1.413718 0.000128 4 6 0 3.253564 -0.729126 -0.000093 5 6 0 3.254114 0.727947 -0.000086 6 6 0 2.097833 1.413386 0.000144 7 6 0 -0.308483 1.494954 0.000669 8 6 0 -0.309572 -1.493628 0.000634 9 1 0 2.077805 -2.504170 -0.000050 10 1 0 4.220878 -1.230668 -0.000359 11 1 0 4.221798 1.228765 -0.000348 12 1 0 2.079638 2.503852 -0.000023 13 1 0 -0.712997 2.454102 0.001237 14 1 0 -0.713892 -2.452923 0.001188 15 16 0 -2.206622 -0.000017 0.000099 16 8 0 -2.853354 -0.000126 1.263551 17 8 0 -2.848088 -0.000052 -1.266074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4408040 0.5691625 0.5091276 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.1064430949 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000116 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.140729325380 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0043 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 -0.000057228 -0.000167975 0.000049109 2 6 -0.000056688 0.000168326 0.000049157 3 6 -0.000045736 -0.000246562 -0.000024241 4 6 0.000004554 0.000060207 0.000000900 5 6 0.000004362 -0.000060074 0.000000759 6 6 -0.000045989 0.000246384 -0.000024236 7 6 -0.052741822 0.041631378 -0.000863868 8 6 -0.052816784 -0.041612712 -0.000867969 9 1 0.000007779 0.000057956 -0.000000653 10 1 -0.000027628 0.000011611 0.000002556 11 1 -0.000027591 -0.000011655 0.000002605 12 1 0.000007778 -0.000057954 -0.000000638 13 1 0.000007366 0.000001239 0.000024639 14 1 0.000009241 -0.000000092 0.000024829 15 16 0.105908801 -0.000020260 0.001684229 16 8 -0.000030881 -0.000000120 0.000022963 17 8 -0.000099534 0.000000303 -0.000080140 ------------------------------------------------------------------- Cartesian Forces: Max 0.105908801 RMS 0.019929947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064264017 RMS 0.009694713 Search for a local minimum. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.52D-06 DEPred=-2.61D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-03 DXNew= 1.4270D+00 2.6840D-02 Trust test= 1.35D+00 RLast= 8.95D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.01231 0.01501 0.01670 0.01731 Eigenvalues --- 0.01945 0.02035 0.02045 0.02094 0.02176 Eigenvalues --- 0.02202 0.02454 0.04124 0.06526 0.07514 Eigenvalues --- 0.09258 0.14071 0.14881 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16148 0.21218 0.22000 Eigenvalues --- 0.24189 0.24670 0.31386 0.34651 0.34711 Eigenvalues --- 0.34719 0.35504 0.35661 0.35977 0.36092 Eigenvalues --- 0.36317 0.39425 0.52639 0.53841 0.55533 Eigenvalues --- 0.68512 0.97102 0.984621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.73773310D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34245 -0.30225 -0.17309 0.15101 -0.01811 Iteration 1 RMS(Cart)= 0.00038716 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86335 -0.00558 0.00073 -0.00014 0.00060 2.86395 R2 2.79799 -0.00041 -0.00016 -0.00012 -0.00028 2.79771 R3 2.46878 -0.00289 -0.00031 0.00005 -0.00026 2.46851 R4 2.79797 -0.00041 -0.00016 -0.00012 -0.00028 2.79770 R5 2.46886 -0.00289 -0.00031 0.00005 -0.00026 2.46860 R6 2.54013 0.00029 0.00006 -0.00020 -0.00013 2.54000 R7 2.06097 0.00006 0.00006 0.00015 0.00022 2.06119 R8 2.75347 0.00067 -0.00010 -0.00002 -0.00012 2.75335 R9 2.05906 -0.00002 0.00009 -0.00013 -0.00004 2.05901 R10 2.54013 0.00029 0.00006 -0.00020 -0.00013 2.53999 R11 2.05905 -0.00002 0.00009 -0.00013 -0.00004 2.05901 R12 2.06097 0.00006 0.00006 0.00015 0.00022 2.06119 R13 1.96713 0.00000 -0.00006 0.00002 -0.00004 1.96708 R14 4.56590 -0.06422 0.00000 0.00000 0.00000 4.56590 R15 1.96724 0.00000 -0.00006 0.00002 -0.00004 1.96720 R16 4.56269 -0.06426 0.00000 0.00000 0.00000 4.56269 R17 2.68219 -0.00001 -0.00010 0.00008 -0.00002 2.68217 R18 2.68226 -0.00002 -0.00012 0.00006 -0.00006 2.68220 A1 2.02976 0.00123 -0.00029 -0.00006 -0.00034 2.02942 A2 2.16983 -0.00596 0.00011 0.00007 0.00019 2.17002 A3 2.08359 0.00473 0.00018 -0.00002 0.00015 2.08374 A4 2.02975 0.00123 -0.00029 -0.00006 -0.00035 2.02941 A5 2.16992 -0.00596 0.00011 0.00007 0.00019 2.17011 A6 2.08351 0.00473 0.00018 -0.00001 0.00016 2.08367 A7 2.14789 -0.00106 0.00047 0.00013 0.00060 2.14850 A8 2.01273 0.00054 -0.00025 0.00004 -0.00021 2.01251 A9 2.12257 0.00052 -0.00022 -0.00017 -0.00039 2.12218 A10 2.10555 -0.00017 -0.00019 -0.00007 -0.00026 2.10529 A11 2.12889 0.00006 0.00001 -0.00007 -0.00007 2.12882 A12 2.04875 0.00011 0.00018 0.00015 0.00033 2.04907 A13 2.10553 -0.00017 -0.00019 -0.00007 -0.00026 2.10527 A14 2.04876 0.00011 0.00018 0.00015 0.00033 2.04908 A15 2.12890 0.00006 0.00001 -0.00007 -0.00007 2.12884 A16 2.14789 -0.00106 0.00047 0.00013 0.00060 2.14850 A17 2.01271 0.00054 -0.00025 0.00004 -0.00021 2.01249 A18 2.12259 0.00052 -0.00022 -0.00017 -0.00039 2.12220 A19 2.56931 0.00025 0.00034 0.00021 0.00055 2.56986 A20 1.87505 -0.00051 -0.00023 -0.00011 -0.00034 1.87471 A21 1.83882 0.00026 -0.00011 -0.00009 -0.00021 1.83861 A22 2.56843 0.00024 0.00033 0.00019 0.00052 2.56895 A23 1.87587 -0.00050 -0.00023 -0.00011 -0.00034 1.87553 A24 1.83888 0.00026 -0.00010 -0.00008 -0.00018 1.83871 A25 1.33410 0.01293 0.00023 0.00008 0.00030 1.33440 A26 1.93670 -0.00251 -0.00015 -0.00024 -0.00038 1.93632 A27 1.93399 -0.00241 0.00064 0.00036 0.00099 1.93498 A28 1.93667 -0.00251 -0.00015 -0.00023 -0.00038 1.93628 A29 1.93399 -0.00241 0.00063 0.00035 0.00098 1.93498 A30 2.19956 0.00138 -0.00074 -0.00019 -0.00093 2.19863 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14109 -0.00002 0.00016 -0.00067 -0.00051 3.14158 D3 3.14111 0.00002 -0.00016 0.00067 0.00051 -3.14157 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.00025 0.00001 -0.00009 0.00039 0.00029 0.00004 D6 3.14141 0.00000 0.00004 0.00012 0.00016 3.14157 D7 -3.14138 0.00000 0.00006 -0.00025 -0.00019 -3.14157 D8 0.00028 -0.00001 0.00019 -0.00051 -0.00032 -0.00004 D9 3.14056 0.00000 0.00051 -0.00019 0.00032 3.14088 D10 -0.00020 -0.00002 -0.00032 0.00001 -0.00031 -0.00051 D11 -0.00154 0.00001 0.00034 0.00050 0.00085 -0.00069 D12 3.14089 0.00000 -0.00048 0.00070 0.00022 3.14111 D13 0.00024 -0.00001 0.00009 -0.00039 -0.00029 -0.00005 D14 -3.14141 0.00000 -0.00004 -0.00012 -0.00016 -3.14157 D15 3.14137 0.00000 -0.00006 0.00025 0.00019 3.14156 D16 -0.00029 0.00001 -0.00019 0.00051 0.00032 0.00003 D17 -3.14055 0.00000 -0.00051 0.00019 -0.00033 -3.14088 D18 0.00019 0.00002 0.00032 -0.00001 0.00031 0.00050 D19 0.00155 -0.00001 -0.00035 -0.00050 -0.00085 0.00070 D20 -3.14090 0.00000 0.00048 -0.00070 -0.00022 -3.14111 D21 -0.00026 0.00001 -0.00010 0.00040 0.00030 0.00005 D22 3.14142 0.00000 0.00004 0.00016 0.00020 -3.14157 D23 3.14140 0.00000 0.00004 0.00012 0.00017 3.14157 D24 -0.00011 0.00000 0.00018 -0.00012 0.00006 -0.00005 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14151 0.00000 0.00013 -0.00024 -0.00010 3.14157 D27 3.14152 0.00000 -0.00013 0.00024 0.00010 -3.14157 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00026 -0.00001 0.00010 -0.00040 -0.00030 -0.00005 D30 -3.14140 0.00000 -0.00004 -0.00012 -0.00016 -3.14157 D31 -3.14142 -0.00001 -0.00004 -0.00016 -0.00020 3.14157 D32 0.00011 0.00000 -0.00018 0.00012 -0.00006 0.00005 D33 0.00020 0.00002 0.00033 -0.00001 0.00032 0.00053 D34 1.87746 0.00185 0.00027 -0.00020 0.00006 1.87752 D35 -1.87453 -0.00188 -0.00033 -0.00037 -0.00070 -1.87524 D36 -3.14092 0.00001 -0.00014 0.00010 -0.00003 -3.14095 D37 -1.26366 0.00184 -0.00021 -0.00009 -0.00030 -1.26396 D38 1.26753 -0.00188 -0.00081 -0.00026 -0.00106 1.26647 D39 -0.00020 -0.00002 -0.00033 0.00001 -0.00032 -0.00052 D40 -1.87751 -0.00185 -0.00027 0.00021 -0.00006 -1.87756 D41 1.87453 0.00188 0.00034 0.00037 0.00071 1.87525 D42 3.14091 -0.00001 0.00014 -0.00010 0.00003 3.14095 D43 1.26361 -0.00184 0.00020 0.00010 0.00030 1.26391 D44 -1.26754 0.00188 0.00082 0.00026 0.00107 -1.26647 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002206 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-4.606128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603299 -0.268206 -0.024921 2 6 0 -1.603318 1.247329 -0.024871 3 6 0 -0.275981 1.902755 -0.004691 4 6 0 0.880538 1.218080 0.012907 5 6 0 0.880561 -0.238931 0.012864 6 6 0 -0.275949 -0.923617 -0.004776 7 6 0 -2.681855 -1.004967 -0.041352 8 6 0 -2.681867 1.984185 -0.041244 9 1 0 -0.294418 2.993332 -0.004917 10 1 0 1.847738 1.719576 0.027634 11 1 0 1.847770 -0.740403 0.027563 12 1 0 -0.294394 -2.014195 -0.005067 13 1 0 -3.086996 -1.963803 -0.047946 14 1 0 -3.086095 2.943474 -0.047759 15 16 0 -4.579028 0.490973 -0.068995 16 8 0 -5.206297 0.491346 -1.342208 17 8 0 -5.240993 0.491220 1.186544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515535 0.000000 3 C 2.544652 1.480477 0.000000 4 C 2.894810 2.484316 1.344108 0.000000 5 C 2.484320 2.894832 2.434074 1.457011 0.000000 6 C 1.480483 2.544665 2.826372 2.434059 1.344106 7 C 1.306281 2.497269 3.774178 4.199468 3.644250 8 C 2.497367 1.306328 2.407541 3.644253 4.199532 9 H 3.514427 2.182234 1.090733 2.128934 3.439247 10 H 3.982925 3.483613 2.131849 1.089582 2.184353 11 H 3.483619 3.982943 3.390817 2.184355 1.089579 12 H 2.182225 3.514429 3.916993 3.439243 2.128944 13 H 2.253205 3.537400 4.780580 5.086198 4.326706 14 H 3.537526 2.253011 2.996947 4.326066 5.085837 15 S 3.071361 3.070647 4.529181 5.508381 5.508773 16 O 3.910723 3.910032 5.299910 6.278061 6.278485 17 O 3.908605 3.907929 5.297435 6.275261 6.275673 6 7 8 9 10 6 C 0.000000 7 C 2.407559 0.000000 8 C 3.774267 2.989153 0.000000 9 H 3.916993 4.656992 2.592221 0.000000 10 H 3.390806 5.286313 4.537850 2.492458 0.000000 11 H 2.131852 4.537867 5.286372 4.304742 2.459979 12 H 1.090734 2.592263 4.657079 5.007527 4.304747 13 H 2.997638 1.040936 3.968726 5.689774 6.158294 14 H 4.780498 3.969085 1.040998 2.792451 5.083927 15 S 4.530087 2.416168 2.414472 4.962236 6.543861 16 O 5.300866 3.209983 3.208399 5.672287 7.290022 17 O 5.298366 3.208659 3.207107 5.669987 7.287115 11 12 13 14 15 11 H 0.000000 12 H 2.492484 0.000000 13 H 5.084714 2.793386 0.000000 14 H 6.157893 5.689807 4.907277 0.000000 15 S 6.544413 4.963673 2.872722 2.871247 0.000000 16 O 7.290634 5.673842 3.492035 3.490528 1.419344 17 O 7.287708 5.671498 3.491534 3.490077 1.419358 16 17 16 O 0.000000 17 O 2.528990 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.770033 0.758088 0.000420 2 6 0 0.769468 -0.757446 0.000410 3 6 0 2.096721 -1.413352 0.000116 4 6 0 3.253622 -0.729095 -0.000187 5 6 0 3.254171 0.727916 -0.000183 6 6 0 2.097774 1.413020 0.000127 7 6 0 -0.308381 1.495240 0.000686 8 6 0 -0.309472 -1.493913 0.000657 9 1 0 2.077888 -2.503923 0.000095 10 1 0 4.220752 -1.230941 -0.000422 11 1 0 4.221672 1.229038 -0.000416 12 1 0 2.079721 2.503604 0.000113 13 1 0 -0.713228 2.454222 0.001190 14 1 0 -0.714099 -2.453055 0.001147 15 16 0 -2.206296 -0.000015 -0.000030 16 8 0 -2.852552 -0.000120 1.263651 17 8 0 -2.849395 -0.000062 -1.265337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4411027 0.5691823 0.5091300 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.1097722086 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900447. 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) = 0.140728758084 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0043 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 0.000029968 0.000066648 0.000007244 2 6 0.000030128 -0.000066061 0.000007265 3 6 -0.000045509 -0.000027506 0.000000484 4 6 0.000051697 0.000033154 -0.000002084 5 6 0.000051639 -0.000033062 -0.000002049 6 6 -0.000045572 0.000027300 0.000000488 7 6 -0.052861440 0.041611186 -0.000801755 8 6 -0.052934434 -0.041592735 -0.000805705 9 1 0.000002202 0.000033177 -0.000001049 10 1 -0.000009671 -0.000000636 0.000000823 11 1 -0.000009639 0.000000608 0.000000821 12 1 0.000002223 -0.000033177 -0.000001065 13 1 0.000009323 -0.000008296 0.000012655 14 1 0.000010226 0.000008764 0.000012739 15 16 0.105785447 -0.000019282 0.001596368 16 8 -0.000015537 -0.000000209 -0.000051212 17 8 -0.000051050 0.000000125 0.000026032 ------------------------------------------------------------------- Cartesian Forces: Max 0.105785447 RMS 0.019927450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064251517 RMS 0.009692933 Search for a local minimum. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.67D-07 DEPred=-4.61D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.70D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00772 0.01231 0.01501 0.01672 0.01731 Eigenvalues --- 0.01957 0.02035 0.02045 0.02057 0.02133 Eigenvalues --- 0.02202 0.02441 0.04040 0.06530 0.07518 Eigenvalues --- 0.08588 0.11797 0.14730 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16149 0.21265 0.22000 Eigenvalues --- 0.24189 0.24670 0.32556 0.34651 0.34711 Eigenvalues --- 0.34721 0.35660 0.35669 0.36080 0.36317 Eigenvalues --- 0.36455 0.39413 0.52638 0.53842 0.57070 Eigenvalues --- 0.74070 0.98445 0.988241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.73376581D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17997 -0.15189 -0.07904 0.06621 -0.01524 Iteration 1 RMS(Cart)= 0.00019368 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86395 -0.00567 0.00008 -0.00011 -0.00002 2.86393 R2 2.79771 -0.00031 0.00000 -0.00003 -0.00003 2.79767 R3 2.46851 -0.00275 0.00002 0.00001 0.00004 2.46855 R4 2.79770 -0.00031 0.00000 -0.00003 -0.00003 2.79766 R5 2.46860 -0.00274 0.00002 0.00001 0.00004 2.46864 R6 2.54000 0.00039 -0.00002 0.00008 0.00007 2.54006 R7 2.06119 0.00003 0.00006 0.00006 0.00013 2.06131 R8 2.75335 0.00073 -0.00001 0.00011 0.00010 2.75346 R9 2.05901 -0.00001 -0.00002 -0.00001 -0.00003 2.05898 R10 2.53999 0.00039 -0.00002 0.00008 0.00007 2.54006 R11 2.05901 -0.00001 -0.00002 -0.00001 -0.00003 2.05897 R12 2.06119 0.00003 0.00006 0.00006 0.00013 2.06131 R13 1.96708 0.00000 0.00000 0.00001 0.00000 1.96709 R14 4.56590 -0.06421 0.00000 0.00000 0.00000 4.56590 R15 1.96720 0.00000 0.00000 0.00001 0.00001 1.96721 R16 4.56269 -0.06425 0.00000 0.00000 0.00000 4.56269 R17 2.68217 0.00005 -0.00001 0.00006 0.00005 2.68222 R18 2.68220 0.00005 -0.00001 0.00006 0.00004 2.68224 A1 2.02942 0.00128 -0.00007 0.00003 -0.00004 2.02938 A2 2.17002 -0.00600 0.00007 0.00001 0.00009 2.17011 A3 2.08374 0.00472 0.00000 -0.00004 -0.00005 2.08370 A4 2.02941 0.00128 -0.00007 0.00003 -0.00004 2.02937 A5 2.17011 -0.00600 0.00007 0.00001 0.00009 2.17020 A6 2.08367 0.00472 0.00000 -0.00004 -0.00005 2.08362 A7 2.14850 -0.00113 0.00012 0.00001 0.00014 2.14863 A8 2.01251 0.00057 -0.00003 -0.00001 -0.00004 2.01248 A9 2.12218 0.00056 -0.00010 0.00000 -0.00010 2.12208 A10 2.10529 -0.00015 -0.00005 -0.00004 -0.00010 2.10519 A11 2.12882 0.00007 -0.00001 0.00001 0.00000 2.12882 A12 2.04907 0.00008 0.00007 0.00003 0.00009 2.04917 A13 2.10527 -0.00015 -0.00005 -0.00004 -0.00010 2.10517 A14 2.04908 0.00008 0.00007 0.00003 0.00009 2.04918 A15 2.12884 0.00007 -0.00001 0.00001 0.00000 2.12884 A16 2.14850 -0.00113 0.00012 0.00001 0.00013 2.14863 A17 2.01249 0.00057 -0.00003 -0.00001 -0.00004 2.01246 A18 2.12220 0.00056 -0.00010 0.00000 -0.00010 2.12210 A19 2.56986 0.00022 0.00005 -0.00003 0.00002 2.56988 A20 1.87471 -0.00046 -0.00012 -0.00002 -0.00014 1.87457 A21 1.83861 0.00024 0.00007 0.00004 0.00012 1.83873 A22 2.56895 0.00021 0.00005 -0.00003 0.00001 2.56896 A23 1.87553 -0.00045 -0.00012 -0.00002 -0.00014 1.87539 A24 1.83871 0.00024 0.00008 0.00005 0.00013 1.83883 A25 1.33440 0.01291 0.00011 0.00001 0.00011 1.33451 A26 1.93632 -0.00251 -0.00004 -0.00015 -0.00018 1.93614 A27 1.93498 -0.00246 0.00012 0.00018 0.00031 1.93529 A28 1.93628 -0.00251 -0.00003 -0.00014 -0.00017 1.93611 A29 1.93498 -0.00246 0.00012 0.00018 0.00030 1.93528 A30 2.19863 0.00145 -0.00016 -0.00005 -0.00021 2.19842 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 3.14158 0.00000 -0.00011 0.00013 0.00001 -3.14159 D3 -3.14157 0.00000 0.00011 -0.00013 -0.00001 -3.14158 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00004 0.00000 0.00005 -0.00008 -0.00003 0.00001 D6 3.14157 0.00000 0.00004 -0.00002 0.00001 3.14158 D7 -3.14157 0.00000 -0.00006 0.00004 -0.00002 -3.14159 D8 -0.00004 0.00000 -0.00007 0.00009 0.00003 -0.00002 D9 3.14088 0.00000 0.00010 0.00024 0.00033 3.14121 D10 -0.00051 0.00000 -0.00009 0.00018 0.00009 -0.00042 D11 -0.00069 0.00000 0.00021 0.00011 0.00032 -0.00037 D12 3.14111 0.00000 0.00003 0.00005 0.00008 3.14118 D13 -0.00005 0.00000 -0.00005 0.00008 0.00003 -0.00002 D14 -3.14157 0.00000 -0.00004 0.00002 -0.00001 -3.14159 D15 3.14156 0.00000 0.00006 -0.00004 0.00002 3.14158 D16 0.00003 0.00000 0.00007 -0.00009 -0.00003 0.00001 D17 -3.14088 0.00000 -0.00010 -0.00024 -0.00033 -3.14121 D18 0.00050 0.00000 0.00009 -0.00018 -0.00009 0.00041 D19 0.00070 0.00000 -0.00021 -0.00011 -0.00032 0.00038 D20 -3.14111 0.00000 -0.00003 -0.00005 -0.00008 -3.14119 D21 0.00005 0.00000 0.00005 -0.00008 -0.00003 0.00002 D22 -3.14157 0.00000 0.00003 -0.00002 0.00001 -3.14156 D23 3.14157 0.00000 0.00004 -0.00002 0.00002 3.14158 D24 -0.00005 0.00000 0.00001 0.00004 0.00005 0.00001 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14157 0.00000 -0.00002 0.00006 0.00004 -3.14158 D27 -3.14157 0.00000 0.00002 -0.00006 -0.00004 3.14158 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00005 0.00000 -0.00005 0.00008 0.00003 -0.00002 D30 -3.14157 0.00000 -0.00004 0.00002 -0.00002 -3.14158 D31 3.14157 0.00000 -0.00003 0.00002 -0.00001 3.14156 D32 0.00005 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D33 0.00053 0.00001 0.00010 -0.00019 -0.00009 0.00043 D34 1.87752 0.00183 0.00010 -0.00032 -0.00022 1.87730 D35 -1.87524 -0.00184 -0.00005 -0.00036 -0.00041 -1.87565 D36 -3.14095 0.00001 -0.00001 -0.00022 -0.00023 -3.14118 D37 -1.26396 0.00183 -0.00001 -0.00035 -0.00036 -1.26432 D38 1.26647 -0.00185 -0.00016 -0.00039 -0.00055 1.26592 D39 -0.00052 -0.00001 -0.00010 0.00019 0.00009 -0.00043 D40 -1.87756 -0.00183 -0.00010 0.00032 0.00023 -1.87734 D41 1.87525 0.00184 0.00006 0.00036 0.00042 1.87566 D42 3.14095 -0.00001 0.00001 0.00022 0.00023 3.14118 D43 1.26391 -0.00183 0.00001 0.00036 0.00037 1.26427 D44 -1.26647 0.00185 0.00016 0.00039 0.00055 -1.26591 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-5.124452D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5155 -DE/DX = -0.0057 ! ! R2 R(1,6) 1.4805 -DE/DX = -0.0003 ! ! R3 R(1,7) 1.3063 -DE/DX = -0.0027 ! ! R4 R(2,3) 1.4805 -DE/DX = -0.0003 ! ! R5 R(2,8) 1.3063 -DE/DX = -0.0027 ! ! R6 R(3,4) 1.3441 -DE/DX = 0.0004 ! ! R7 R(3,9) 1.0907 -DE/DX = 0.0 ! ! R8 R(4,5) 1.457 -DE/DX = 0.0007 ! ! R9 R(4,10) 1.0896 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3441 -DE/DX = 0.0004 ! ! R11 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0409 -DE/DX = 0.0 ! ! R14 R(7,15) 2.4162 -DE/DX = -0.0642 ! ! R15 R(8,14) 1.041 -DE/DX = 0.0 ! ! R16 R(8,15) 2.4145 -DE/DX = -0.0643 ! ! R17 R(15,16) 1.4193 -DE/DX = 0.0001 ! ! R18 R(15,17) 1.4194 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.277 -DE/DX = 0.0013 ! ! A2 A(2,1,7) 124.3332 -DE/DX = -0.006 ! ! A3 A(6,1,7) 119.3897 -DE/DX = 0.0047 ! ! A4 A(1,2,3) 116.2764 -DE/DX = 0.0013 ! ! A5 A(1,2,8) 124.3382 -DE/DX = -0.006 ! ! A6 A(3,2,8) 119.3854 -DE/DX = 0.0047 ! ! A7 A(2,3,4) 123.0997 -DE/DX = -0.0011 ! ! A8 A(2,3,9) 115.3085 -DE/DX = 0.0006 ! ! A9 A(4,3,9) 121.5918 -DE/DX = 0.0006 ! ! A10 A(3,4,5) 120.6241 -DE/DX = -0.0001 ! ! A11 A(3,4,10) 121.9726 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 117.4033 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.6229 -DE/DX = -0.0001 ! ! A14 A(4,5,11) 117.4037 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 121.9734 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 123.0999 -DE/DX = -0.0011 ! ! A17 A(1,6,12) 115.3073 -DE/DX = 0.0006 ! ! A18 A(5,6,12) 121.5929 -DE/DX = 0.0006 ! ! A19 A(1,7,13) 147.2423 -DE/DX = 0.0002 ! ! A20 A(1,7,15) 107.4129 -DE/DX = -0.0005 ! ! A21 A(13,7,15) 105.3448 -DE/DX = 0.0002 ! ! A22 A(2,8,14) 147.1899 -DE/DX = 0.0002 ! ! A23 A(2,8,15) 107.46 -DE/DX = -0.0005 ! ! A24 A(14,8,15) 105.3501 -DE/DX = 0.0002 ! ! A25 A(7,15,8) 76.4557 -DE/DX = 0.0129 ! ! A26 A(7,15,16) 110.943 -DE/DX = -0.0025 ! ! A27 A(7,15,17) 110.8664 -DE/DX = -0.0025 ! ! A28 A(8,15,16) 110.9408 -DE/DX = -0.0025 ! ! A29 A(8,15,17) 110.866 -DE/DX = -0.0025 ! ! A30 A(16,15,17) 125.9723 -DE/DX = 0.0015 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0006 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9986 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0024 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9985 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9986 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0025 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 179.9594 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0289 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -0.0396 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) 179.9721 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0029 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -179.999 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 179.998 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) 0.0019 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -179.9591 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 0.0284 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) 0.0399 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) -179.9726 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0028 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.9986 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 179.9986 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0028 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -180.0012 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 180.0014 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0001 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0027 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -179.9986 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9987 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.0028 -DE/DX = 0.0 ! ! D33 D(1,7,15,8) 0.0302 -DE/DX = 0.0 ! ! D34 D(1,7,15,16) 107.574 -DE/DX = 0.0018 ! ! D35 D(1,7,15,17) -107.4431 -DE/DX = -0.0018 ! ! D36 D(13,7,15,8) -179.9632 -DE/DX = 0.0 ! ! D37 D(13,7,15,16) -72.4194 -DE/DX = 0.0018 ! ! D38 D(13,7,15,17) 72.5635 -DE/DX = -0.0018 ! ! D39 D(2,8,15,7) -0.03 -DE/DX = 0.0 ! ! D40 D(2,8,15,16) -107.5765 -DE/DX = -0.0018 ! ! D41 D(2,8,15,17) 107.4438 -DE/DX = 0.0018 ! ! D42 D(14,8,15,7) 179.963 -DE/DX = 0.0 ! ! D43 D(14,8,15,16) 72.4165 -DE/DX = -0.0018 ! ! D44 D(14,8,15,17) -72.5633 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603299 -0.268206 -0.024921 2 6 0 -1.603318 1.247329 -0.024871 3 6 0 -0.275981 1.902755 -0.004691 4 6 0 0.880538 1.218080 0.012907 5 6 0 0.880561 -0.238931 0.012864 6 6 0 -0.275949 -0.923617 -0.004776 7 6 0 -2.681855 -1.004967 -0.041352 8 6 0 -2.681867 1.984185 -0.041244 9 1 0 -0.294418 2.993332 -0.004917 10 1 0 1.847738 1.719576 0.027634 11 1 0 1.847770 -0.740403 0.027563 12 1 0 -0.294394 -2.014195 -0.005067 13 1 0 -3.086996 -1.963803 -0.047946 14 1 0 -3.086095 2.943474 -0.047759 15 16 0 -4.579028 0.490973 -0.068995 16 8 0 -5.206297 0.491346 -1.342208 17 8 0 -5.240993 0.491220 1.186544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515535 0.000000 3 C 2.544652 1.480477 0.000000 4 C 2.894810 2.484316 1.344108 0.000000 5 C 2.484320 2.894832 2.434074 1.457011 0.000000 6 C 1.480483 2.544665 2.826372 2.434059 1.344106 7 C 1.306281 2.497269 3.774178 4.199468 3.644250 8 C 2.497367 1.306328 2.407541 3.644253 4.199532 9 H 3.514427 2.182234 1.090733 2.128934 3.439247 10 H 3.982925 3.483613 2.131849 1.089582 2.184353 11 H 3.483619 3.982943 3.390817 2.184355 1.089579 12 H 2.182225 3.514429 3.916993 3.439243 2.128944 13 H 2.253205 3.537400 4.780580 5.086198 4.326706 14 H 3.537526 2.253011 2.996947 4.326066 5.085837 15 S 3.071361 3.070647 4.529181 5.508381 5.508773 16 O 3.910723 3.910032 5.299910 6.278061 6.278485 17 O 3.908605 3.907929 5.297435 6.275261 6.275673 6 7 8 9 10 6 C 0.000000 7 C 2.407559 0.000000 8 C 3.774267 2.989153 0.000000 9 H 3.916993 4.656992 2.592221 0.000000 10 H 3.390806 5.286313 4.537850 2.492458 0.000000 11 H 2.131852 4.537867 5.286372 4.304742 2.459979 12 H 1.090734 2.592263 4.657079 5.007527 4.304747 13 H 2.997638 1.040936 3.968726 5.689774 6.158294 14 H 4.780498 3.969085 1.040998 2.792451 5.083927 15 S 4.530087 2.416168 2.414472 4.962236 6.543861 16 O 5.300866 3.209983 3.208399 5.672287 7.290022 17 O 5.298366 3.208659 3.207107 5.669987 7.287115 11 12 13 14 15 11 H 0.000000 12 H 2.492484 0.000000 13 H 5.084714 2.793386 0.000000 14 H 6.157893 5.689807 4.907277 0.000000 15 S 6.544413 4.963673 2.872722 2.871247 0.000000 16 O 7.290634 5.673842 3.492035 3.490528 1.419344 17 O 7.287708 5.671498 3.491534 3.490077 1.419358 16 17 16 O 0.000000 17 O 2.528990 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.770033 0.758088 0.000420 2 6 0 0.769468 -0.757446 0.000410 3 6 0 2.096721 -1.413352 0.000116 4 6 0 3.253622 -0.729095 -0.000187 5 6 0 3.254171 0.727916 -0.000183 6 6 0 2.097774 1.413020 0.000127 7 6 0 -0.308381 1.495240 0.000686 8 6 0 -0.309472 -1.493913 0.000657 9 1 0 2.077888 -2.503923 0.000095 10 1 0 4.220752 -1.230941 -0.000422 11 1 0 4.221672 1.229038 -0.000416 12 1 0 2.079721 2.503604 0.000113 13 1 0 -0.713228 2.454222 0.001190 14 1 0 -0.714099 -2.453055 0.001147 15 16 0 -2.206296 -0.000015 -0.000030 16 8 0 -2.852552 -0.000120 1.263651 17 8 0 -2.849395 -0.000062 -1.265337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4411027 0.5691823 0.5091300 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19671 -1.10943 -1.09388 -1.00668 -0.99383 Alpha occ. eigenvalues -- -0.90018 -0.82363 -0.76824 -0.74206 -0.71198 Alpha occ. eigenvalues -- -0.63678 -0.61599 -0.59164 -0.56001 -0.55744 Alpha occ. eigenvalues -- -0.54383 -0.53637 -0.52982 -0.50366 -0.48342 Alpha occ. eigenvalues -- -0.45793 -0.45334 -0.45318 -0.41310 -0.41229 Alpha occ. eigenvalues -- -0.38215 -0.33221 -0.31890 Alpha virt. eigenvalues -- -0.07592 -0.03248 0.00382 0.03256 0.03281 Alpha virt. eigenvalues -- 0.05483 0.08598 0.09866 0.12864 0.13896 Alpha virt. eigenvalues -- 0.14111 0.16117 0.18440 0.19183 0.19373 Alpha virt. eigenvalues -- 0.20739 0.20980 0.21329 0.21552 0.21809 Alpha virt. eigenvalues -- 0.22367 0.22653 0.26448 0.26725 0.27012 Alpha virt. eigenvalues -- 0.28638 0.31197 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19671 -1.10943 -1.09388 -1.00668 -0.99383 1 1 C 1S 0.00995 0.00029 0.37294 -0.36421 -0.30997 2 1PX -0.01157 -0.00002 0.06606 0.16102 -0.01604 3 1PY -0.00237 -0.00003 -0.03949 0.02136 -0.20147 4 1PZ 0.00000 -0.00369 -0.00001 -0.00004 0.00000 5 2 C 1S 0.00997 0.00029 0.37300 -0.36468 0.30936 6 1PX -0.01159 -0.00002 0.06609 0.16101 0.01611 7 1PY 0.00236 0.00003 0.03941 -0.02117 -0.20155 8 1PZ 0.00000 -0.00370 -0.00001 -0.00004 0.00000 9 3 C 1S -0.00211 0.00019 0.36371 0.09691 0.40176 10 1PX -0.00150 -0.00002 0.00718 0.19981 -0.03133 11 1PY -0.00026 0.00006 0.12058 0.04382 0.00161 12 1PZ 0.00000 -0.00050 0.00000 -0.00005 0.00000 13 4 C 1S -0.00248 0.00016 0.35828 0.36490 0.19108 14 1PX 0.00073 -0.00006 -0.11955 -0.01090 -0.09087 15 1PY -0.00012 0.00002 0.04989 0.06292 -0.13113 16 1PZ 0.00000 -0.00007 0.00003 0.00001 0.00002 17 5 C 1S -0.00247 0.00016 0.35826 0.36510 -0.19061 18 1PX 0.00073 -0.00006 -0.11958 -0.01106 0.09079 19 1PY 0.00012 -0.00002 -0.04981 -0.06277 -0.13128 20 1PZ 0.00000 -0.00007 0.00003 0.00000 -0.00002 21 6 C 1S -0.00210 0.00019 0.36366 0.09742 -0.40169 22 1PX -0.00149 -0.00002 0.00710 0.19969 0.03162 23 1PY 0.00026 -0.00006 -0.12058 -0.04396 0.00155 24 1PZ 0.00000 -0.00050 -0.00001 -0.00005 0.00000 25 7 C 1S 0.02775 0.00018 0.15283 -0.30676 -0.26902 26 1PX -0.02141 0.00005 0.09665 -0.10827 -0.12706 27 1PY -0.01610 -0.00008 -0.06332 0.10036 0.02090 28 1PZ -0.00001 -0.00902 -0.00001 0.00002 0.00002 29 8 C 1S 0.02785 0.00018 0.15289 -0.30721 0.26861 30 1PX -0.02149 0.00005 0.09671 -0.10851 0.12691 31 1PY 0.01613 0.00008 0.06325 -0.10032 0.02064 32 1PZ -0.00001 -0.00905 -0.00001 0.00001 -0.00002 33 9 H 1S -0.00059 0.00006 0.11339 0.01906 0.18356 34 10 H 1S -0.00075 0.00004 0.10683 0.14694 0.07733 35 11 H 1S -0.00075 0.00004 0.10682 0.14701 -0.07713 36 12 H 1S -0.00059 0.00006 0.11337 0.01930 -0.18354 37 13 H 1S 0.01248 0.00005 0.03657 -0.09070 -0.10092 38 14 H 1S 0.01253 0.00005 0.03661 -0.09088 0.10085 39 15 S 1S 0.62042 0.00017 0.01251 -0.04108 0.00000 40 1PX -0.22257 0.00057 0.02931 -0.07973 0.00001 41 1PY -0.00006 0.00001 -0.00001 0.00006 -0.02439 42 1PZ -0.00017 -0.47116 0.00030 -0.00015 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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 36 37 38 39 40 36 12 H 1S 0.84560 37 13 H 1S 0.00000 0.81815 38 14 H 1S 0.00000 0.00000 0.81815 39 15 S 1S 0.00000 0.00000 0.00000 1.58768 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81949 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 41 42 43 44 45 41 1PY 0.76305 42 1PZ 0.00000 0.70237 43 1D 0 0.00000 0.00000 0.19830 44 1D+1 0.00000 0.00000 0.00000 0.11332 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08690 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 46 47 48 49 50 46 1D+2 0.00857 47 1D-2 0.00000 0.03044 48 16 O 1S 0.00000 0.00000 1.87256 49 1PX 0.00000 0.00000 0.00000 1.70931 50 1PY 0.00000 0.00000 0.00000 0.00000 1.71105 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 51 52 53 54 55 51 1PZ 1.40561 52 17 O 1S 0.00000 1.87256 53 1PX 0.00000 0.00000 1.71007 54 1PY 0.00000 0.00000 0.00000 1.71103 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.40490 Gross orbital populations: 1 1 1 C 1S 1.08333 2 1PX 0.94836 3 1PY 0.94664 4 1PZ 0.96823 5 2 C 1S 1.08336 6 1PX 0.94834 7 1PY 0.94663 8 1PZ 0.96791 9 3 C 1S 1.11286 10 1PX 0.96158 11 1PY 1.06842 12 1PZ 1.00903 13 4 C 1S 1.10691 14 1PX 1.04628 15 1PY 0.99175 16 1PZ 0.99224 17 5 C 1S 1.10691 18 1PX 1.04636 19 1PY 0.99171 20 1PZ 0.99242 21 6 C 1S 1.11287 22 1PX 0.96154 23 1PY 1.06842 24 1PZ 1.00884 25 7 C 1S 1.19725 26 1PX 1.08347 27 1PY 1.08757 28 1PZ 1.02988 29 8 C 1S 1.19723 30 1PX 1.08330 31 1PY 1.08755 32 1PZ 1.03035 33 9 H 1S 0.84558 34 10 H 1S 0.84889 35 11 H 1S 0.84888 36 12 H 1S 0.84560 37 13 H 1S 0.81815 38 14 H 1S 0.81815 39 15 S 1S 1.58768 40 1PX 0.81949 41 1PY 0.76305 42 1PZ 0.70237 43 1D 0 0.19830 44 1D+1 0.11332 45 1D-1 0.08690 46 1D+2 0.00857 47 1D-2 0.03044 48 16 O 1S 1.87256 49 1PX 1.70931 50 1PY 1.71105 51 1PZ 1.40561 52 17 O 1S 1.87256 53 1PX 1.71007 54 1PY 1.71103 55 1PZ 1.40490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946564 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137182 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151668 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.398166 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.398438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845580 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848892 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848875 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845596 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.818155 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.818147 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.310102 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.698535 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.698564 Mulliken charges: 1 1 C 0.053436 2 C 0.053761 3 C -0.151891 4 C -0.137182 5 C -0.137407 6 C -0.151668 7 C -0.398166 8 C -0.398438 9 H 0.154420 10 H 0.151108 11 H 0.151125 12 H 0.154404 13 H 0.181845 14 H 0.181853 15 S 1.689898 16 O -0.698535 17 O -0.698564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053436 2 C 0.053761 3 C 0.002529 4 C 0.013926 5 C 0.013718 6 C 0.002737 7 C -0.216321 8 C -0.216585 15 S 1.689898 16 O -0.698535 17 O -0.698564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7893 Y= -0.0003 Z= 0.0044 Tot= 3.7893 N-N= 3.091097722086D+02 E-N=-5.492371437958D+02 KE=-3.244360009788D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196712 -0.898610 2 O -1.109431 -0.855693 3 O -1.093875 -1.090416 4 O -1.006680 -0.993053 5 O -0.993827 -0.989770 6 O -0.900182 -0.883848 7 O -0.823629 -0.807234 8 O -0.768235 -0.755151 9 O -0.742061 -0.610245 10 O -0.711978 -0.714205 11 O -0.636778 -0.622728 12 O -0.615992 -0.608398 13 O -0.591641 -0.502512 14 O -0.560010 -0.389080 15 O -0.557441 -0.364890 16 O -0.543832 -0.416837 17 O -0.536373 -0.522581 18 O -0.529821 -0.471466 19 O -0.503659 -0.489876 20 O -0.483419 -0.461689 21 O -0.457928 -0.261932 22 O -0.453340 -0.258197 23 O -0.453184 -0.432659 24 O -0.413098 -0.417353 25 O -0.412292 -0.417753 26 O -0.382146 -0.299683 27 O -0.332212 -0.358348 28 O -0.318896 -0.327594 29 V -0.075924 -0.269186 30 V -0.032483 -0.306944 31 V 0.003816 -0.135109 32 V 0.032560 -0.267841 33 V 0.032810 -0.263910 34 V 0.054834 -0.079363 35 V 0.085978 -0.233299 36 V 0.098658 -0.042541 37 V 0.128643 -0.233944 38 V 0.138957 -0.201205 39 V 0.141113 -0.211882 40 V 0.161174 -0.180024 41 V 0.184400 -0.187862 42 V 0.191828 -0.214694 43 V 0.193730 -0.241868 44 V 0.207390 -0.215413 45 V 0.209796 -0.235884 46 V 0.213291 -0.233373 47 V 0.215524 -0.231475 48 V 0.218094 -0.176115 49 V 0.223674 -0.192690 50 V 0.226532 -0.214110 51 V 0.264482 -0.113936 52 V 0.267248 -0.096249 53 V 0.270118 -0.097592 54 V 0.286381 -0.051451 55 V 0.311974 -0.016297 Total kinetic energy from orbitals=-3.244360009788D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H6O2S1|SB6014|03-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||EX3_CT_REACTANTSOPT||0,1|C,-1.6032992989,-0.26 82058654,-0.024921045|C,-1.6033178833,1.2473289293,-0.0248706597|C,-0. 2759812309,1.9027546995,-0.0046905011|C,0.8805384014,1.2180798622,0.01 29073106|C,0.8805613229,-0.2389314977,0.0128642516|C,-0.2759485336,-0. 923617489,-0.0047761314|C,-2.6818546965,-1.0049673489,-0.0413517157|C, -2.6818670348,1.9841853765,-0.0412435268|H,-0.2944182579,2.9933321093, -0.0049165023|H,1.8477376567,1.7195760241,0.0276338264|H,1.8477696649, -0.7404033563,0.0275629724|H,-0.2943936511,-2.0141952305,-0.0050667584 |H,-3.0869955127,-1.9638029846,-0.0479457512|H,-3.0860952681,2.9434735 83,-0.0477593603|S,-4.5790282724,0.4909730252,-0.0689952545|O,-5.20629 72734,0.4913459282,-1.3422075611|O,-5.2409933422,0.491219705,1.1865444 865||Version=EM64W-G09RevD.01|State=1-A|HF=0.1407288|RMSD=5.399e-009|R MSF=1.993e-002|Dipole=1.4906822,-0.0004325,0.0205731|PG=C01 [X(C8H6O2S 1)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:17:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.chk" ------------------- EX3_CT_REACTANTSOPT ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6032992989,-0.2682058654,-0.024921045 C,0,-1.6033178833,1.2473289293,-0.0248706597 C,0,-0.2759812309,1.9027546995,-0.0046905011 C,0,0.8805384014,1.2180798622,0.0129073106 C,0,0.8805613229,-0.2389314977,0.0128642516 C,0,-0.2759485336,-0.923617489,-0.0047761314 C,0,-2.6818546965,-1.0049673489,-0.0413517157 C,0,-2.6818670348,1.9841853765,-0.0412435268 H,0,-0.2944182579,2.9933321093,-0.0049165023 H,0,1.8477376567,1.7195760241,0.0276338264 H,0,1.8477696649,-0.7404033563,0.0275629724 H,0,-0.2943936511,-2.0141952305,-0.0050667584 H,0,-3.0869955127,-1.9638029846,-0.0479457512 H,0,-3.0860952681,2.943473583,-0.0477593603 S,0,-4.5790282724,0.4909730252,-0.0689952545 O,0,-5.2062972734,0.4913459282,-1.3422075611 O,0,-5.2409933422,0.491219705,1.1865444865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5155 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4805 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3063 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4805 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3063 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3441 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.457 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3441 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0409 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4162 frozen, calculate D2E/DX2 analyt! ! R15 R(8,14) 1.041 calculate D2E/DX2 analytically ! ! R16 R(8,15) 2.4145 frozen, calculate D2E/DX2 analyt! ! R17 R(15,16) 1.4193 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4194 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.277 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.3332 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3897 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.2764 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.3382 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.3854 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.0997 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 115.3085 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5918 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6241 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.9726 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.4033 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6229 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4037 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.9734 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 123.0999 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 115.3073 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5929 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 147.2423 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 107.4129 calculate D2E/DX2 analytically ! ! A21 A(13,7,15) 105.3448 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 147.1899 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 107.46 calculate D2E/DX2 analytically ! ! A24 A(14,8,15) 105.3501 calculate D2E/DX2 analytically ! ! A25 A(7,15,8) 76.4557 calculate D2E/DX2 analytically ! ! A26 A(7,15,16) 110.943 calculate D2E/DX2 analytically ! ! A27 A(7,15,17) 110.8664 calculate D2E/DX2 analytically ! ! A28 A(8,15,16) 110.9408 calculate D2E/DX2 analytically ! ! A29 A(8,15,17) 110.866 calculate D2E/DX2 analytically ! ! A30 A(16,15,17) 125.9723 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9994 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9986 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0024 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9985 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9986 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0025 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 179.9594 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0289 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) -0.0396 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,15) 179.9721 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0029 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -179.999 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 179.998 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.0019 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -179.9591 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) 0.0284 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) 0.0399 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,15) -179.9726 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0028 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.9986 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 179.9986 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0028 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9988 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.9986 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0027 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -179.9986 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9987 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.0028 calculate D2E/DX2 analytically ! ! D33 D(1,7,15,8) 0.0302 calculate D2E/DX2 analytically ! ! D34 D(1,7,15,16) 107.574 calculate D2E/DX2 analytically ! ! D35 D(1,7,15,17) -107.4431 calculate D2E/DX2 analytically ! ! D36 D(13,7,15,8) -179.9632 calculate D2E/DX2 analytically ! ! D37 D(13,7,15,16) -72.4194 calculate D2E/DX2 analytically ! ! D38 D(13,7,15,17) 72.5635 calculate D2E/DX2 analytically ! ! D39 D(2,8,15,7) -0.03 calculate D2E/DX2 analytically ! ! D40 D(2,8,15,16) -107.5765 calculate D2E/DX2 analytically ! ! D41 D(2,8,15,17) 107.4438 calculate D2E/DX2 analytically ! ! D42 D(14,8,15,7) 179.963 calculate D2E/DX2 analytically ! ! D43 D(14,8,15,16) 72.4165 calculate D2E/DX2 analytically ! ! D44 D(14,8,15,17) -72.5633 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603299 -0.268206 -0.024921 2 6 0 -1.603318 1.247329 -0.024871 3 6 0 -0.275981 1.902755 -0.004691 4 6 0 0.880538 1.218080 0.012907 5 6 0 0.880561 -0.238931 0.012864 6 6 0 -0.275949 -0.923617 -0.004776 7 6 0 -2.681855 -1.004967 -0.041352 8 6 0 -2.681867 1.984185 -0.041244 9 1 0 -0.294418 2.993332 -0.004917 10 1 0 1.847738 1.719576 0.027634 11 1 0 1.847770 -0.740403 0.027563 12 1 0 -0.294394 -2.014195 -0.005067 13 1 0 -3.086996 -1.963803 -0.047946 14 1 0 -3.086095 2.943474 -0.047759 15 16 0 -4.579028 0.490973 -0.068995 16 8 0 -5.206297 0.491346 -1.342208 17 8 0 -5.240993 0.491220 1.186544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515535 0.000000 3 C 2.544652 1.480477 0.000000 4 C 2.894810 2.484316 1.344108 0.000000 5 C 2.484320 2.894832 2.434074 1.457011 0.000000 6 C 1.480483 2.544665 2.826372 2.434059 1.344106 7 C 1.306281 2.497269 3.774178 4.199468 3.644250 8 C 2.497367 1.306328 2.407541 3.644253 4.199532 9 H 3.514427 2.182234 1.090733 2.128934 3.439247 10 H 3.982925 3.483613 2.131849 1.089582 2.184353 11 H 3.483619 3.982943 3.390817 2.184355 1.089579 12 H 2.182225 3.514429 3.916993 3.439243 2.128944 13 H 2.253205 3.537400 4.780580 5.086198 4.326706 14 H 3.537526 2.253011 2.996947 4.326066 5.085837 15 S 3.071361 3.070647 4.529181 5.508381 5.508773 16 O 3.910723 3.910032 5.299910 6.278061 6.278485 17 O 3.908605 3.907929 5.297435 6.275261 6.275673 6 7 8 9 10 6 C 0.000000 7 C 2.407559 0.000000 8 C 3.774267 2.989153 0.000000 9 H 3.916993 4.656992 2.592221 0.000000 10 H 3.390806 5.286313 4.537850 2.492458 0.000000 11 H 2.131852 4.537867 5.286372 4.304742 2.459979 12 H 1.090734 2.592263 4.657079 5.007527 4.304747 13 H 2.997638 1.040936 3.968726 5.689774 6.158294 14 H 4.780498 3.969085 1.040998 2.792451 5.083927 15 S 4.530087 2.416168 2.414472 4.962236 6.543861 16 O 5.300866 3.209983 3.208399 5.672287 7.290022 17 O 5.298366 3.208659 3.207107 5.669987 7.287115 11 12 13 14 15 11 H 0.000000 12 H 2.492484 0.000000 13 H 5.084714 2.793386 0.000000 14 H 6.157893 5.689807 4.907277 0.000000 15 S 6.544413 4.963673 2.872722 2.871247 0.000000 16 O 7.290634 5.673842 3.492035 3.490528 1.419344 17 O 7.287708 5.671498 3.491534 3.490077 1.419358 16 17 16 O 0.000000 17 O 2.528990 0.000000 Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 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 0.770033 0.758088 0.000420 2 6 0 0.769468 -0.757446 0.000410 3 6 0 2.096721 -1.413352 0.000116 4 6 0 3.253622 -0.729095 -0.000187 5 6 0 3.254171 0.727916 -0.000183 6 6 0 2.097774 1.413020 0.000127 7 6 0 -0.308381 1.495240 0.000686 8 6 0 -0.309472 -1.493913 0.000657 9 1 0 2.077888 -2.503923 0.000095 10 1 0 4.220752 -1.230941 -0.000422 11 1 0 4.221672 1.229038 -0.000416 12 1 0 2.079721 2.503604 0.000113 13 1 0 -0.713228 2.454222 0.001190 14 1 0 -0.714099 -2.453055 0.001147 15 16 0 -2.206296 -0.000015 -0.000030 16 8 0 -2.852552 -0.000120 1.263651 17 8 0 -2.849395 -0.000062 -1.265337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4411027 0.5691823 0.5091300 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.455152190426 1.432579450378 0.000793562811 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 1.454083106963 -1.431366058729 0.000774015600 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 3.962227730971 -2.670848122533 0.000219645973 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 6.148453647330 -1.377790499474 -0.000354222319 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 6.149491150669 1.375561749282 -0.000345453670 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 3.964218030747 2.670220895252 0.000240295646 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 C7 Shell 7 SP 6 bf 25 - 28 -0.582755069493 2.825593742397 0.001295847831 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 C8 Shell 8 SP 6 bf 29 - 32 -0.584817472148 -2.823085904915 0.001241331973 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 H9 Shell 9 S 6 bf 33 - 33 3.926639244116 -4.731728024017 0.000180012569 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 34 - 34 7.976064410366 -2.326141706662 -0.000797988866 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 H11 Shell 11 S 6 bf 35 - 35 7.977803511421 2.322545291850 -0.000786861035 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 H12 Shell 12 S 6 bf 36 - 36 3.930102564953 4.731126621719 0.000212903209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.347805889992 4.637807231123 0.002247868229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.349452178932 -4.635601556154 0.002167820114 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 S15 Shell 15 SPD 6 bf 39 - 47 -4.169295604735 -0.000027466815 -0.000057168382 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 O16 Shell 16 SP 6 bf 48 - 51 -5.390542084975 -0.000227115795 2.387953745277 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 O17 Shell 17 SP 6 bf 52 - 55 -5.384575649895 -0.000117871550 -2.391141145675 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.1097722086 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= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_CT_REACTANTSOPT.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=1900447. 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) = 0.140728758082 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 1.0043 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 54 RMS=3.61D-01 Max=7.10D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=7.08D-02 Max=5.80D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=1.60D-02 Max=2.00D-01 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=3.38D-03 Max=3.51D-02 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=1.01D-03 Max=1.10D-02 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=3.37D-04 Max=3.81D-03 NDo= 54 LinEq1: Iter= 6 NonCon= 54 RMS=6.80D-05 Max=8.62D-04 NDo= 54 LinEq1: Iter= 7 NonCon= 52 RMS=1.25D-05 Max=1.15D-04 NDo= 54 LinEq1: Iter= 8 NonCon= 40 RMS=2.05D-06 Max=1.84D-05 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=6.77D-07 Max=8.02D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.52D-07 Max=1.78D-06 NDo= 54 LinEq1: Iter= 11 NonCon= 2 RMS=3.49D-08 Max=4.07D-07 NDo= 54 LinEq1: Iter= 12 NonCon= 0 RMS=8.69D-09 Max=9.98D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 126.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19671 -1.10943 -1.09388 -1.00668 -0.99383 Alpha occ. eigenvalues -- -0.90018 -0.82363 -0.76824 -0.74206 -0.71198 Alpha occ. eigenvalues -- -0.63678 -0.61599 -0.59164 -0.56001 -0.55744 Alpha occ. eigenvalues -- -0.54383 -0.53637 -0.52982 -0.50366 -0.48342 Alpha occ. eigenvalues -- -0.45793 -0.45334 -0.45318 -0.41310 -0.41229 Alpha occ. eigenvalues -- -0.38215 -0.33221 -0.31890 Alpha virt. eigenvalues -- -0.07592 -0.03248 0.00382 0.03256 0.03281 Alpha virt. eigenvalues -- 0.05483 0.08598 0.09866 0.12864 0.13896 Alpha virt. eigenvalues -- 0.14111 0.16117 0.18440 0.19183 0.19373 Alpha virt. eigenvalues -- 0.20739 0.20980 0.21329 0.21552 0.21809 Alpha virt. eigenvalues -- 0.22367 0.22653 0.26448 0.26725 0.27012 Alpha virt. eigenvalues -- 0.28638 0.31197 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19671 -1.10943 -1.09388 -1.00668 -0.99383 1 1 C 1S 0.00995 0.00029 0.37294 -0.36421 -0.30997 2 1PX -0.01157 -0.00002 0.06606 0.16102 -0.01604 3 1PY -0.00237 -0.00003 -0.03949 0.02136 -0.20147 4 1PZ 0.00000 -0.00369 -0.00001 -0.00004 0.00000 5 2 C 1S 0.00997 0.00029 0.37300 -0.36468 0.30936 6 1PX -0.01159 -0.00002 0.06609 0.16101 0.01611 7 1PY 0.00236 0.00003 0.03941 -0.02117 -0.20155 8 1PZ 0.00000 -0.00370 -0.00001 -0.00004 0.00000 9 3 C 1S -0.00211 0.00019 0.36371 0.09691 0.40176 10 1PX -0.00150 -0.00002 0.00718 0.19981 -0.03133 11 1PY -0.00026 0.00006 0.12058 0.04382 0.00161 12 1PZ 0.00000 -0.00050 0.00000 -0.00005 0.00000 13 4 C 1S -0.00248 0.00016 0.35828 0.36490 0.19108 14 1PX 0.00073 -0.00006 -0.11955 -0.01090 -0.09087 15 1PY -0.00012 0.00002 0.04989 0.06292 -0.13113 16 1PZ 0.00000 -0.00007 0.00003 0.00001 0.00002 17 5 C 1S -0.00247 0.00016 0.35826 0.36510 -0.19061 18 1PX 0.00073 -0.00006 -0.11958 -0.01106 0.09079 19 1PY 0.00012 -0.00002 -0.04981 -0.06277 -0.13128 20 1PZ 0.00000 -0.00007 0.00003 0.00000 -0.00002 21 6 C 1S -0.00210 0.00019 0.36366 0.09742 -0.40169 22 1PX -0.00149 -0.00002 0.00710 0.19969 0.03162 23 1PY 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0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.08755 32 1PZ 0.00000 1.03035 33 9 H 1S 0.00000 0.00000 0.84558 34 10 H 1S 0.00000 0.00000 0.00000 0.84889 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84888 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 36 37 38 39 40 36 12 H 1S 0.84560 37 13 H 1S 0.00000 0.81815 38 14 H 1S 0.00000 0.00000 0.81815 39 15 S 1S 0.00000 0.00000 0.00000 1.58768 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81949 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 41 42 43 44 45 41 1PY 0.76305 42 1PZ 0.00000 0.70237 43 1D 0 0.00000 0.00000 0.19830 44 1D+1 0.00000 0.00000 0.00000 0.11332 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08690 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 46 47 48 49 50 46 1D+2 0.00857 47 1D-2 0.00000 0.03044 48 16 O 1S 0.00000 0.00000 1.87256 49 1PX 0.00000 0.00000 0.00000 1.70931 50 1PY 0.00000 0.00000 0.00000 0.00000 1.71105 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 51 52 53 54 55 51 1PZ 1.40561 52 17 O 1S 0.00000 1.87256 53 1PX 0.00000 0.00000 1.71007 54 1PY 0.00000 0.00000 0.00000 1.71103 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.40490 Gross orbital populations: 1 1 1 C 1S 1.08333 2 1PX 0.94836 3 1PY 0.94664 4 1PZ 0.96823 5 2 C 1S 1.08336 6 1PX 0.94834 7 1PY 0.94663 8 1PZ 0.96791 9 3 C 1S 1.11286 10 1PX 0.96158 11 1PY 1.06842 12 1PZ 1.00903 13 4 C 1S 1.10691 14 1PX 1.04628 15 1PY 0.99175 16 1PZ 0.99224 17 5 C 1S 1.10691 18 1PX 1.04636 19 1PY 0.99171 20 1PZ 0.99242 21 6 C 1S 1.11287 22 1PX 0.96154 23 1PY 1.06842 24 1PZ 1.00884 25 7 C 1S 1.19725 26 1PX 1.08347 27 1PY 1.08757 28 1PZ 1.02988 29 8 C 1S 1.19723 30 1PX 1.08330 31 1PY 1.08755 32 1PZ 1.03035 33 9 H 1S 0.84558 34 10 H 1S 0.84889 35 11 H 1S 0.84888 36 12 H 1S 0.84560 37 13 H 1S 0.81815 38 14 H 1S 0.81815 39 15 S 1S 1.58768 40 1PX 0.81949 41 1PY 0.76305 42 1PZ 0.70237 43 1D 0 0.19830 44 1D+1 0.11332 45 1D-1 0.08690 46 1D+2 0.00857 47 1D-2 0.03044 48 16 O 1S 1.87256 49 1PX 1.70931 50 1PY 1.71105 51 1PZ 1.40561 52 17 O 1S 1.87256 53 1PX 1.71007 54 1PY 1.71103 55 1PZ 1.40490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946564 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137182 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151668 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.398166 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.398438 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845580 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848892 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848875 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845596 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.818155 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.818147 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.310102 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.698535 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.698564 Mulliken charges: 1 1 C 0.053436 2 C 0.053761 3 C -0.151891 4 C -0.137182 5 C -0.137407 6 C -0.151668 7 C -0.398166 8 C -0.398438 9 H 0.154420 10 H 0.151108 11 H 0.151125 12 H 0.154404 13 H 0.181845 14 H 0.181853 15 S 1.689898 16 O -0.698535 17 O -0.698564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053436 2 C 0.053761 3 C 0.002529 4 C 0.013926 5 C 0.013718 6 C 0.002737 7 C -0.216321 8 C -0.216585 15 S 1.689898 16 O -0.698535 17 O -0.698564 APT charges: 1 1 C -0.174777 2 C -0.174147 3 C -0.094858 4 C -0.205808 5 C -0.206509 6 C -0.094429 7 C -0.154667 8 C -0.155522 9 H 0.171424 10 H 0.199452 11 H 0.199523 12 H 0.171445 13 H 0.175140 14 H 0.175464 15 S 2.423681 16 O -1.128116 17 O -1.127215 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.174777 2 C -0.174147 3 C 0.076565 4 C -0.006356 5 C -0.006986 6 C 0.077015 7 C 0.020473 8 C 0.019942 15 S 2.423681 16 O -1.128116 17 O -1.127215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7893 Y= -0.0003 Z= 0.0044 Tot= 3.7893 N-N= 3.091097722086D+02 E-N=-5.492371437951D+02 KE=-3.244360009785D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196712 -0.898610 2 O -1.109431 -0.855693 3 O -1.093875 -1.090416 4 O -1.006680 -0.993053 5 O -0.993827 -0.989770 6 O -0.900182 -0.883848 7 O -0.823629 -0.807234 8 O -0.768235 -0.755151 9 O -0.742061 -0.610245 10 O -0.711978 -0.714205 11 O -0.636778 -0.622728 12 O -0.615992 -0.608398 13 O -0.591641 -0.502512 14 O -0.560010 -0.389080 15 O -0.557441 -0.364890 16 O -0.543832 -0.416837 17 O -0.536373 -0.522581 18 O -0.529821 -0.471466 19 O -0.503659 -0.489876 20 O -0.483419 -0.461689 21 O -0.457928 -0.261932 22 O -0.453340 -0.258197 23 O -0.453184 -0.432659 24 O -0.413098 -0.417353 25 O -0.412292 -0.417753 26 O -0.382146 -0.299683 27 O -0.332212 -0.358348 28 O -0.318896 -0.327594 29 V -0.075924 -0.269186 30 V -0.032483 -0.306944 31 V 0.003816 -0.135109 32 V 0.032560 -0.267841 33 V 0.032810 -0.263910 34 V 0.054834 -0.079363 35 V 0.085978 -0.233299 36 V 0.098658 -0.042541 37 V 0.128643 -0.233944 38 V 0.138957 -0.201205 39 V 0.141113 -0.211882 40 V 0.161174 -0.180024 41 V 0.184400 -0.187862 42 V 0.191828 -0.214694 43 V 0.193730 -0.241868 44 V 0.207390 -0.215413 45 V 0.209796 -0.235884 46 V 0.213291 -0.233373 47 V 0.215524 -0.231475 48 V 0.218094 -0.176115 49 V 0.223674 -0.192690 50 V 0.226532 -0.214110 51 V 0.264482 -0.113936 52 V 0.267248 -0.096249 53 V 0.270118 -0.097592 54 V 0.286381 -0.051451 55 V 0.311974 -0.016297 Total kinetic energy from orbitals=-3.244360009785D+01 Exact polarizability: 202.153 0.075 131.259 -0.023 0.000 45.008 Approx polarizability: 147.650 0.072 117.976 -0.030 0.000 39.734 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 --- -370.2170 -118.7033 -0.0112 -0.0083 -0.0073 29.7796 Low frequencies --- 51.4136 71.4901 84.2875 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 44.8748205 67.4518222 29.3232208 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 -- -370.2170 -113.6992 71.9335 Red. masses -- 14.6250 7.7988 5.5825 Frc consts -- 1.1810 0.0594 0.0170 IR Inten -- 0.4640 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.04 0.00 0.11 0.17 0.00 0.00 0.00 -0.04 2 6 0.11 -0.04 0.00 -0.11 0.17 0.00 0.00 0.00 0.04 3 6 0.14 0.01 0.00 -0.17 0.03 0.00 0.00 0.00 0.24 4 6 0.12 0.00 0.00 -0.09 -0.09 0.00 0.00 0.00 0.15 5 6 0.12 0.00 0.00 0.09 -0.09 0.00 0.00 0.00 -0.16 6 6 0.14 -0.01 0.00 0.17 0.03 0.00 0.00 0.00 -0.24 7 6 0.40 0.33 0.00 0.22 0.31 0.00 0.00 0.00 0.07 8 6 0.40 -0.33 0.00 -0.22 0.31 0.00 0.00 0.00 -0.07 9 1 0.14 0.01 0.00 -0.29 0.04 0.00 0.00 0.00 0.47 10 1 0.12 0.00 0.00 -0.15 -0.21 0.00 0.00 0.00 0.31 11 1 0.12 0.00 0.00 0.15 -0.21 0.00 0.00 0.00 -0.31 12 1 0.14 -0.01 0.00 0.29 0.04 0.00 0.00 0.00 -0.47 13 1 -0.14 0.05 0.00 0.10 0.24 0.00 0.00 0.00 0.09 14 1 -0.14 -0.05 0.00 -0.10 0.24 0.00 0.00 0.00 -0.09 15 16 -0.42 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 16 8 -0.16 0.00 0.10 0.00 -0.19 0.00 0.00 -0.29 0.00 17 8 -0.16 0.00 -0.10 0.00 -0.18 0.00 0.00 0.30 0.00 4 5 6 A A A Frequencies -- 93.2263 176.3019 192.3657 Red. masses -- 8.2590 4.5944 4.1312 Frc consts -- 0.0423 0.0841 0.0901 IR Inten -- 3.0100 3.8482 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 0.08 2 6 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.08 3 6 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.09 4 6 0.00 0.00 0.23 0.00 0.00 -0.20 0.00 0.00 0.10 5 6 0.00 0.00 0.23 0.00 0.00 -0.20 0.00 0.00 -0.10 6 6 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 -0.09 7 6 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 0.27 8 6 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 -0.27 9 1 0.00 0.00 -0.01 0.00 0.00 0.41 0.00 0.00 0.21 10 1 0.00 0.00 0.39 0.00 0.00 -0.40 0.00 0.00 0.26 11 1 0.00 0.00 0.39 0.00 0.00 -0.41 0.00 0.00 -0.26 12 1 0.00 0.00 -0.02 0.00 0.00 0.41 0.00 0.00 -0.21 13 1 0.00 0.00 -0.28 0.00 0.00 -0.13 0.00 0.00 0.51 14 1 0.00 0.00 -0.28 0.00 0.00 -0.14 0.00 0.00 -0.51 15 16 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 0.00 16 8 0.36 0.00 0.13 0.15 0.00 -0.03 0.00 0.18 0.00 17 8 -0.37 0.00 0.13 -0.15 0.00 -0.03 0.00 -0.18 0.00 7 8 9 A A A Frequencies -- 288.7501 297.4958 300.5796 Red. masses -- 3.8433 11.8849 20.7240 Frc consts -- 0.1888 0.6197 1.1032 IR Inten -- 6.8406 41.3989 196.5858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 -0.02 0.00 0.08 0.03 0.00 2 6 0.00 0.00 0.03 0.17 0.02 0.00 -0.08 0.03 0.00 3 6 0.00 0.00 -0.12 0.16 0.00 0.00 -0.06 0.06 0.00 4 6 0.00 0.00 0.03 0.18 0.00 0.00 -0.07 0.08 0.00 5 6 0.00 0.00 0.03 0.18 0.00 0.00 0.07 0.08 0.00 6 6 0.00 0.00 -0.12 0.16 0.00 0.00 0.06 0.06 0.00 7 6 0.00 0.00 0.26 -0.03 -0.25 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 0.26 -0.03 0.25 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 -0.31 0.15 0.00 0.00 -0.02 0.07 0.00 10 1 0.00 0.00 0.04 0.18 -0.01 0.00 -0.08 0.02 0.00 11 1 0.00 0.00 0.04 0.18 0.01 0.00 0.08 0.02 0.00 12 1 0.00 0.00 -0.31 0.15 0.00 0.00 0.02 0.07 0.00 13 1 0.00 0.00 0.54 0.11 -0.18 0.00 -0.04 -0.10 0.00 14 1 0.00 0.00 0.54 0.11 0.18 0.00 0.04 -0.11 0.00 15 16 0.00 0.00 -0.11 0.06 0.00 0.00 0.00 -0.60 0.00 16 8 0.14 0.00 -0.05 -0.44 0.00 -0.23 0.00 0.51 0.00 17 8 -0.14 0.00 -0.05 -0.44 0.00 0.23 0.00 0.51 0.00 10 11 12 A A A Frequencies -- 408.0368 422.9616 428.4837 Red. masses -- 2.4253 5.4102 2.6023 Frc consts -- 0.2379 0.5703 0.2815 IR Inten -- 0.0000 14.9014 13.9656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.09 0.26 0.00 0.00 0.00 0.22 2 6 0.00 0.00 0.10 0.09 0.26 0.00 0.00 0.00 0.22 3 6 0.00 0.00 0.13 -0.04 -0.01 0.00 0.00 0.00 -0.12 4 6 0.00 0.00 -0.18 0.04 -0.19 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.18 -0.04 -0.19 0.00 0.00 0.00 0.05 6 6 0.00 0.00 -0.13 0.04 -0.01 0.00 0.00 0.00 -0.12 7 6 0.00 0.00 0.06 -0.29 -0.01 0.00 0.00 0.00 -0.07 8 6 0.00 0.00 -0.06 0.29 -0.01 0.00 0.00 0.00 -0.07 9 1 0.00 0.00 0.20 -0.26 -0.01 0.00 0.00 0.00 -0.53 10 1 0.00 0.00 -0.62 0.00 -0.24 0.00 0.00 0.00 -0.05 11 1 0.00 0.00 0.62 0.00 -0.24 0.00 0.00 0.00 -0.05 12 1 0.00 0.00 -0.20 0.26 -0.01 0.00 0.00 0.00 -0.53 13 1 0.00 0.00 0.12 -0.42 -0.05 0.00 0.00 0.00 -0.37 14 1 0.00 0.00 -0.12 0.42 -0.05 0.00 0.00 0.00 -0.37 15 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 445.6519 515.5485 554.7927 Red. masses -- 9.4327 5.9592 7.2327 Frc consts -- 1.1038 0.9332 1.3116 IR Inten -- 108.1476 5.9025 0.0455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.00 0.19 0.05 0.00 -0.20 -0.01 0.00 2 6 -0.09 -0.02 0.00 -0.19 0.05 0.00 -0.20 0.01 0.00 3 6 -0.11 -0.02 0.00 -0.22 0.13 0.00 0.03 0.38 0.00 4 6 -0.14 0.00 0.00 -0.20 0.08 0.00 0.26 0.02 0.00 5 6 -0.14 0.00 0.00 0.20 0.08 0.00 0.27 -0.02 0.00 6 6 -0.11 0.02 0.00 0.22 0.13 0.00 0.03 -0.38 0.00 7 6 0.17 0.36 0.00 -0.02 -0.26 0.00 -0.12 0.12 0.00 8 6 0.17 -0.36 0.00 0.02 -0.26 0.00 -0.12 -0.12 0.00 9 1 -0.09 -0.03 0.00 -0.17 0.12 0.00 0.02 0.36 0.00 10 1 -0.13 0.02 0.00 -0.30 -0.13 0.00 0.13 -0.21 0.00 11 1 -0.13 -0.02 0.00 0.30 -0.13 0.00 0.13 0.21 0.00 12 1 -0.09 0.03 0.00 0.17 0.12 0.00 0.02 -0.36 0.00 13 1 0.20 0.37 0.00 -0.17 -0.32 0.00 -0.12 0.12 0.00 14 1 0.20 -0.37 0.00 0.17 -0.32 0.00 -0.12 -0.12 0.00 15 16 0.27 0.00 0.00 0.00 0.06 0.00 0.02 0.00 0.00 16 8 -0.14 0.00 -0.20 0.00 -0.04 0.00 0.00 0.00 -0.01 17 8 -0.14 0.00 0.20 0.00 -0.04 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 689.8342 735.8987 778.3534 Red. masses -- 3.2712 1.3017 1.2684 Frc consts -- 0.9172 0.4153 0.4528 IR Inten -- 0.0000 38.6457 0.0344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 0.01 -0.09 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.30 0.01 0.09 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.04 -0.03 0.04 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.06 0.02 -0.04 0.00 0.00 0.00 0.10 8 6 0.00 0.00 0.06 0.02 0.03 0.00 0.00 0.00 -0.11 9 1 0.00 0.00 0.58 -0.07 0.04 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 -0.11 -0.03 -0.03 0.00 0.00 0.00 -0.02 11 1 0.00 0.00 0.11 -0.03 0.02 0.00 0.00 0.00 -0.03 12 1 0.00 0.00 -0.58 -0.07 -0.04 0.00 0.00 0.00 0.03 13 1 0.00 0.00 -0.22 0.65 0.25 0.00 0.00 0.00 -0.68 14 1 0.00 0.00 0.22 0.64 -0.24 0.00 0.00 0.00 0.71 15 16 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 778.7758 794.2644 828.5027 Red. masses -- 1.2199 1.5252 2.6409 Frc consts -- 0.4359 0.5669 1.0680 IR Inten -- 13.9106 62.0746 11.1951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.04 -0.02 0.00 0.07 0.02 0.00 2 6 0.00 0.00 -0.02 -0.04 -0.02 0.00 -0.07 0.02 0.00 3 6 0.00 0.00 0.07 0.02 0.06 0.00 0.01 0.16 0.00 4 6 0.00 0.00 0.04 0.09 -0.05 0.00 0.16 -0.10 0.00 5 6 0.00 0.00 0.04 -0.09 -0.05 0.00 -0.16 -0.10 0.00 6 6 0.00 0.00 0.07 -0.02 0.06 0.00 -0.01 0.16 0.00 7 6 0.00 0.00 -0.06 0.09 0.01 0.00 0.02 -0.08 0.00 8 6 0.00 0.00 -0.05 -0.08 0.01 0.00 -0.02 -0.08 0.00 9 1 0.00 0.00 -0.35 -0.01 0.05 0.00 -0.10 0.15 0.00 10 1 0.00 0.00 -0.49 0.10 -0.01 0.00 0.15 -0.08 0.00 11 1 0.00 0.00 -0.49 -0.10 0.00 0.00 -0.15 -0.09 0.00 12 1 0.00 0.00 -0.35 0.01 0.05 0.00 0.10 0.15 0.00 13 1 0.00 0.00 0.39 -0.60 -0.31 0.00 0.58 0.18 0.00 14 1 0.00 0.00 0.32 0.61 -0.31 0.00 -0.58 0.17 0.00 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 17 8 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 835.9945 861.1708 891.9581 Red. masses -- 1.4163 3.0053 1.5438 Frc consts -- 0.5832 1.3131 0.7236 IR Inten -- 152.4663 0.3267 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.06 -0.12 0.00 0.00 0.00 -0.09 2 6 0.00 0.00 -0.07 0.06 0.12 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.03 -0.11 0.15 0.00 0.00 0.00 -0.10 4 6 0.00 0.00 0.03 -0.07 0.02 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 0.03 -0.07 -0.02 0.00 0.00 0.00 0.08 6 6 0.00 0.00 0.03 -0.11 -0.14 0.00 0.00 0.00 0.10 7 6 0.00 0.00 0.11 0.16 -0.09 0.00 0.00 0.00 0.02 8 6 0.00 0.00 0.11 0.16 0.09 0.00 0.00 0.00 -0.02 9 1 0.00 0.00 -0.12 -0.23 0.14 0.00 0.00 0.00 0.58 10 1 0.00 0.00 -0.36 -0.14 -0.10 0.00 0.00 0.00 0.38 11 1 0.00 0.00 -0.36 -0.14 0.10 0.00 0.00 0.00 -0.38 12 1 0.00 0.00 -0.12 -0.23 -0.14 0.00 0.00 0.00 -0.58 13 1 0.00 0.00 -0.58 -0.41 -0.37 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.58 -0.42 0.37 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 954.7967 979.9457 998.0067 Red. masses -- 1.4503 1.6752 17.1219 Frc consts -- 0.7790 0.9478 10.0477 IR Inten -- 5.3336 0.0000 532.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.02 0.01 -0.01 0.00 2 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.01 0.01 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.00 6 6 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.03 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 0.00 9 1 0.00 0.00 0.54 0.00 0.00 -0.36 -0.01 0.00 0.00 10 1 0.00 0.00 -0.42 0.00 0.00 0.58 -0.01 -0.02 0.00 11 1 0.00 0.00 -0.42 0.00 0.00 -0.58 -0.01 0.02 0.00 12 1 0.00 0.00 0.54 0.00 0.00 0.36 -0.01 0.00 0.00 13 1 0.00 0.00 0.06 0.00 0.00 0.00 -0.02 0.03 0.00 14 1 0.00 0.00 0.06 0.00 0.00 0.00 -0.02 -0.03 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.61 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 -0.61 28 29 30 A A A Frequencies -- 1095.3543 1115.5280 1178.4606 Red. masses -- 2.2058 2.2873 1.2182 Frc consts -- 1.5593 1.6770 0.9968 IR Inten -- 0.2889 0.2021 0.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.00 0.13 0.13 0.00 -0.05 -0.08 0.00 2 6 0.04 -0.07 0.00 -0.13 0.13 0.00 -0.05 0.08 0.00 3 6 0.01 0.09 0.00 0.05 -0.13 0.00 0.03 -0.01 0.00 4 6 -0.10 0.17 0.00 0.03 0.02 0.00 0.00 0.02 0.00 5 6 -0.10 -0.17 0.00 -0.03 0.02 0.00 0.00 -0.02 0.00 6 6 0.01 -0.09 0.00 -0.05 -0.13 0.00 0.03 0.01 0.00 7 6 -0.01 -0.01 0.00 0.03 -0.05 0.00 0.01 0.00 0.00 8 6 -0.01 0.01 0.00 -0.03 -0.05 0.00 0.01 0.00 0.00 9 1 0.59 0.08 0.00 -0.14 -0.10 0.00 -0.18 0.01 0.00 10 1 -0.02 0.29 0.00 0.30 0.56 0.00 0.31 0.60 0.00 11 1 -0.02 -0.29 0.00 -0.30 0.56 0.00 0.30 -0.60 0.00 12 1 0.59 -0.08 0.00 0.14 -0.10 0.00 -0.18 -0.01 0.00 13 1 0.07 0.03 0.00 0.06 -0.04 0.00 -0.05 -0.03 0.00 14 1 0.07 -0.03 0.00 -0.06 -0.04 0.00 -0.05 0.03 0.00 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1232.7405 1251.9666 1299.9029 Red. masses -- 20.2799 1.2293 2.2533 Frc consts -- 18.1576 1.1352 2.2433 IR Inten -- 325.7869 22.7626 2.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.06 0.07 0.00 0.12 0.19 0.00 2 6 0.00 0.00 0.01 -0.06 0.07 0.00 0.12 -0.19 0.00 3 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.04 0.08 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.04 -0.08 0.00 7 6 0.00 0.00 -0.04 0.01 -0.01 0.00 -0.02 0.00 0.00 8 6 0.00 0.00 -0.04 -0.01 -0.01 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.01 0.64 -0.03 0.00 -0.60 0.06 0.00 10 1 0.00 0.00 0.00 -0.12 -0.26 0.00 0.10 0.23 0.00 11 1 0.00 0.00 0.00 0.11 -0.26 0.00 0.10 -0.23 0.00 12 1 0.00 0.00 0.01 -0.64 -0.03 0.00 -0.60 -0.06 0.00 13 1 0.00 0.00 0.10 0.02 -0.01 0.00 0.10 0.07 0.00 14 1 0.00 0.00 0.10 -0.02 -0.01 0.00 0.10 -0.07 0.00 15 16 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.26 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1322.1374 1385.1960 1726.2151 Red. masses -- 1.5243 2.4935 9.8774 Frc consts -- 1.5699 2.8189 17.3414 IR Inten -- 6.7771 6.2403 3.7507 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 -0.03 -0.03 0.00 -0.14 0.07 0.00 2 6 -0.04 0.03 0.00 -0.03 0.03 0.00 -0.14 -0.07 0.00 3 6 0.11 -0.05 0.00 0.14 -0.03 0.00 0.39 0.17 0.00 4 6 0.03 0.08 0.00 -0.03 0.21 0.00 -0.31 -0.31 0.00 5 6 -0.03 0.08 0.00 -0.03 -0.21 0.00 -0.31 0.31 0.00 6 6 -0.11 -0.05 0.00 0.14 0.03 0.00 0.39 -0.18 0.00 7 6 0.02 -0.02 0.00 -0.02 0.01 0.00 0.06 -0.07 0.00 8 6 -0.02 -0.02 0.00 -0.02 -0.01 0.00 0.06 0.07 0.00 9 1 -0.42 -0.02 0.00 -0.54 0.01 0.00 0.00 0.17 0.00 10 1 -0.25 -0.49 0.00 -0.24 -0.28 0.00 -0.22 -0.05 0.00 11 1 0.25 -0.49 0.00 -0.24 0.28 0.00 -0.22 0.05 0.00 12 1 0.42 -0.02 0.00 -0.54 -0.01 0.00 0.00 -0.17 0.00 13 1 0.01 -0.02 0.00 -0.02 0.02 0.00 0.11 -0.08 0.00 14 1 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.11 0.08 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1767.3029 1778.1805 1850.7619 Red. masses -- 9.5155 7.5257 7.8383 Frc consts -- 17.5108 14.0200 15.8187 IR Inten -- 1.0206 6.3540 9.4073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.33 -0.24 0.00 0.37 -0.22 0.00 2 6 -0.03 0.02 0.00 0.33 0.24 0.00 -0.37 -0.22 0.00 3 6 0.40 0.18 0.00 0.07 0.07 0.00 0.02 0.01 0.00 4 6 -0.37 -0.22 0.00 -0.10 -0.09 0.00 0.01 0.00 0.00 5 6 0.37 -0.22 0.00 -0.10 0.09 0.00 -0.01 0.00 0.00 6 6 -0.40 0.18 0.00 0.07 -0.07 0.00 -0.02 0.01 0.00 7 6 0.03 -0.01 0.00 -0.26 0.20 0.00 -0.29 0.20 0.00 8 6 -0.03 -0.01 0.00 -0.26 -0.20 0.00 0.29 0.20 0.00 9 1 -0.05 0.19 0.00 0.05 0.07 0.00 -0.06 0.01 0.00 10 1 -0.05 0.27 0.00 -0.07 0.00 0.00 0.02 -0.01 0.00 11 1 0.05 0.27 0.00 -0.07 0.00 0.00 -0.02 -0.01 0.00 12 1 0.05 0.19 0.00 0.05 -0.07 0.00 0.06 0.01 0.00 13 1 0.02 -0.02 0.00 -0.34 0.28 0.00 -0.22 0.37 0.00 14 1 -0.02 -0.02 0.00 -0.34 -0.28 0.00 0.22 0.37 0.00 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2741.0719 2745.1748 2752.6062 Red. masses -- 1.0693 1.0690 1.0734 Frc consts -- 4.7334 4.7465 4.7917 IR Inten -- 44.6867 50.2318 119.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.05 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.55 0.00 0.01 0.61 0.00 -0.01 -0.44 0.00 10 1 0.39 -0.20 0.00 0.31 -0.16 0.00 0.49 -0.25 0.00 11 1 -0.39 -0.20 0.00 0.31 0.16 0.00 -0.49 -0.25 0.00 12 1 -0.01 0.55 0.00 0.01 -0.61 0.00 0.01 -0.44 0.00 13 1 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 14 1 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 2761.8666 2807.9369 2812.5742 Red. masses -- 1.0809 1.1079 1.1061 Frc consts -- 4.8578 5.1466 5.1553 IR Inten -- 215.3493 525.3648 12.1805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 -0.06 0.00 0.03 -0.06 0.00 8 6 0.00 0.00 0.00 -0.03 -0.06 0.00 0.03 0.06 0.00 9 1 -0.01 -0.35 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 10 1 0.54 -0.28 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 11 1 0.55 0.28 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.01 0.35 0.00 0.00 0.03 0.00 0.00 0.04 0.00 13 1 0.02 -0.03 0.00 -0.29 0.63 0.00 -0.29 0.65 0.00 14 1 0.02 0.03 0.00 0.29 0.65 0.00 -0.29 -0.63 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Molecular mass: 166.00885 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 739.313913170.761263544.75505 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11715 0.02732 0.02443 Rotational constants (GHZ): 2.44110 0.56918 0.50913 2 imaginary frequencies ignored. Zero-point vibrational energy 286796.4 (Joules/Mol) 68.54597 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.50 134.13 253.66 276.77 415.45 (Kelvin) 428.03 432.47 587.07 608.55 616.49 641.19 741.76 798.22 992.52 1058.79 1119.88 1120.48 1142.77 1192.03 1202.81 1239.03 1283.33 1373.74 1409.92 1435.91 1575.97 1604.99 1695.54 1773.64 1801.30 1870.27 1902.26 1992.99 2483.64 2542.75 2558.40 2662.83 3943.79 3949.69 3960.38 3973.71 4039.99 4046.66 Zero-point correction= 0.109235 (Hartree/Particle) Thermal correction to Energy= 0.118567 Thermal correction to Enthalpy= 0.119512 Thermal correction to Gibbs Free Energy= 0.074132 Sum of electronic and zero-point Energies= 0.249964 Sum of electronic and thermal Energies= 0.259296 Sum of electronic and thermal Enthalpies= 0.260240 Sum of electronic and thermal Free Energies= 0.214861 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.402 35.403 95.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.497 Vibrational 72.625 29.442 23.782 Vibration 1 0.598 1.967 4.100 Vibration 2 0.602 1.954 3.591 Vibration 3 0.628 1.872 2.367 Vibration 4 0.634 1.850 2.205 Vibration 5 0.685 1.695 1.481 Vibration 6 0.691 1.678 1.431 Vibration 7 0.693 1.673 1.414 Vibration 8 0.773 1.453 0.934 Vibration 9 0.785 1.420 0.882 Vibration 10 0.790 1.408 0.864 Vibration 11 0.805 1.370 0.809 Vibration 12 0.871 1.216 0.620 Vibration 13 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.797335D-34 -34.098359 -78.514374 Total V=0 0.140000D+17 16.146129 37.177836 Vib (Bot) 0.919079D-48 -48.036647 -110.608468 Vib (Bot) 1 0.286637D+01 0.457333 1.053047 Vib (Bot) 2 0.220418D+01 0.343247 0.790356 Vib (Bot) 3 0.114068D+01 0.057165 0.131627 Vib (Bot) 4 0.103952D+01 0.016831 0.038755 Vib (Bot) 5 0.662730D+00 -0.178663 -0.411387 Vib (Bot) 6 0.640157D+00 -0.193714 -0.446042 Vib (Bot) 7 0.632494D+00 -0.198944 -0.458085 Vib (Bot) 8 0.434230D+00 -0.362280 -0.834182 Vib (Bot) 9 0.414201D+00 -0.382789 -0.881403 Vib (Bot) 10 0.407121D+00 -0.390277 -0.898645 Vib (Bot) 11 0.386156D+00 -0.413238 -0.951515 Vib (Bot) 12 0.314368D+00 -0.502562 -1.157192 Vib (Bot) 13 0.281564D+00 -0.550423 -1.267395 Vib (V=0) 0.161377D+03 2.207841 5.083742 Vib (V=0) 1 0.340965D+01 0.532710 1.226611 Vib (V=0) 2 0.276018D+01 0.440938 1.015296 Vib (V=0) 3 0.174545D+01 0.241909 0.557015 Vib (V=0) 4 0.165351D+01 0.218408 0.502902 Vib (V=0) 5 0.133019D+01 0.123913 0.285320 Vib (V=0) 6 0.131228D+01 0.118027 0.271767 Vib (V=0) 7 0.130626D+01 0.116028 0.267165 Vib (V=0) 8 0.116224D+01 0.065294 0.150345 Vib (V=0) 9 0.114928D+01 0.060425 0.139134 Vib (V=0) 10 0.114478D+01 0.058724 0.135217 Vib (V=0) 11 0.113176D+01 0.053753 0.123771 Vib (V=0) 12 0.109062D+01 0.037672 0.086742 Vib (V=0) 13 0.107383D+01 0.030935 0.071230 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840721D+08 7.924652 18.247186 Rotational 0.103190D+07 6.013636 13.846908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029968 0.000066649 0.000007244 2 6 0.000030128 -0.000066062 0.000007266 3 6 -0.000045509 -0.000027505 0.000000484 4 6 0.000051697 0.000033154 -0.000002084 5 6 0.000051639 -0.000033062 -0.000002048 6 6 -0.000045572 0.000027300 0.000000488 7 6 -0.052861440 0.041611186 -0.000801755 8 6 -0.052934434 -0.041592735 -0.000805706 9 1 0.000002202 0.000033177 -0.000001049 10 1 -0.000009671 -0.000000636 0.000000823 11 1 -0.000009639 0.000000608 0.000000820 12 1 0.000002223 -0.000033177 -0.000001065 13 1 0.000009323 -0.000008296 0.000012655 14 1 0.000010226 0.000008764 0.000012739 15 16 0.105785447 -0.000019282 0.001596368 16 8 -0.000015537 -0.000000209 -0.000051212 17 8 -0.000051050 0.000000125 0.000026032 ------------------------------------------------------------------- Cartesian Forces: Max 0.105785447 RMS 0.019927450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064251517 RMS 0.009692933 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00302 0.00367 0.00583 0.00697 0.00971 Eigenvalues --- 0.00983 0.01469 0.01997 0.02144 0.02349 Eigenvalues --- 0.02354 0.02902 0.02992 0.03672 0.03692 Eigenvalues --- 0.04221 0.05066 0.07317 0.10181 0.10427 Eigenvalues --- 0.10900 0.11102 0.11173 0.11540 0.13855 Eigenvalues --- 0.14357 0.15365 0.24601 0.26056 0.26854 Eigenvalues --- 0.27612 0.27726 0.27937 0.28103 0.37120 Eigenvalues --- 0.38012 0.41902 0.50587 0.52217 0.67011 Eigenvalues --- 0.72105 0.76157 0.776091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 70.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062842 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86395 -0.00567 0.00000 -0.00022 -0.00022 2.86372 R2 2.79771 -0.00031 0.00000 -0.00002 -0.00002 2.79769 R3 2.46851 -0.00275 0.00000 0.00010 0.00010 2.46861 R4 2.79770 -0.00031 0.00000 -0.00002 -0.00002 2.79768 R5 2.46860 -0.00274 0.00000 0.00010 0.00010 2.46870 R6 2.54000 0.00039 0.00000 0.00006 0.00006 2.54005 R7 2.06119 0.00003 0.00000 0.00013 0.00013 2.06132 R8 2.75335 0.00073 0.00000 0.00010 0.00010 2.75346 R9 2.05901 -0.00001 0.00000 -0.00006 -0.00006 2.05895 R10 2.53999 0.00039 0.00000 0.00006 0.00006 2.54005 R11 2.05901 -0.00001 0.00000 -0.00006 -0.00006 2.05895 R12 2.06119 0.00003 0.00000 0.00013 0.00013 2.06132 R13 1.96708 0.00000 0.00000 0.00002 0.00002 1.96711 R14 4.56590 -0.06421 0.00000 0.00000 0.00000 4.56590 R15 1.96720 0.00000 0.00000 0.00002 0.00002 1.96722 R16 4.56269 -0.06425 0.00000 0.00000 0.00000 4.56269 R17 2.68217 0.00005 0.00000 0.00012 0.00012 2.68229 R18 2.68220 0.00005 0.00000 0.00009 0.00009 2.68229 A1 2.02942 0.00128 0.00000 0.00001 0.00001 2.02942 A2 2.17002 -0.00600 0.00000 0.00012 0.00012 2.17014 A3 2.08374 0.00472 0.00000 -0.00012 -0.00012 2.08362 A4 2.02941 0.00128 0.00000 0.00000 0.00000 2.02941 A5 2.17011 -0.00600 0.00000 0.00012 0.00012 2.17023 A6 2.08367 0.00472 0.00000 -0.00012 -0.00012 2.08355 A7 2.14850 -0.00113 0.00000 0.00008 0.00008 2.14858 A8 2.01251 0.00057 0.00000 0.00002 0.00002 2.01253 A9 2.12218 0.00056 0.00000 -0.00010 -0.00010 2.12208 A10 2.10529 -0.00015 0.00000 -0.00009 -0.00009 2.10520 A11 2.12882 0.00007 0.00000 0.00002 0.00002 2.12884 A12 2.04907 0.00008 0.00000 0.00007 0.00007 2.04915 A13 2.10527 -0.00015 0.00000 -0.00009 -0.00009 2.10518 A14 2.04908 0.00008 0.00000 0.00007 0.00007 2.04915 A15 2.12884 0.00007 0.00000 0.00001 0.00001 2.12885 A16 2.14850 -0.00113 0.00000 0.00008 0.00008 2.14858 A17 2.01249 0.00057 0.00000 0.00002 0.00002 2.01251 A18 2.12220 0.00056 0.00000 -0.00010 -0.00010 2.12210 A19 2.56986 0.00022 0.00000 -0.00024 -0.00024 2.56962 A20 1.87471 -0.00046 0.00000 -0.00017 -0.00017 1.87454 A21 1.83861 0.00024 0.00000 0.00041 0.00041 1.83902 A22 2.56895 0.00021 0.00000 -0.00026 -0.00026 2.56868 A23 1.87553 -0.00045 0.00000 -0.00017 -0.00017 1.87536 A24 1.83871 0.00024 0.00000 0.00043 0.00043 1.83914 A25 1.33440 0.01291 0.00000 0.00010 0.00010 1.33451 A26 1.93632 -0.00251 0.00000 -0.00057 -0.00057 1.93575 A27 1.93498 -0.00246 0.00000 0.00069 0.00069 1.93568 A28 1.93628 -0.00251 0.00000 -0.00055 -0.00055 1.93573 A29 1.93498 -0.00246 0.00000 0.00068 0.00067 1.93565 A30 2.19863 0.00145 0.00000 -0.00020 -0.00020 2.19843 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D6 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D7 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 3.14088 0.00000 0.00000 0.00071 0.00071 -3.14159 D10 -0.00051 0.00000 0.00000 0.00049 0.00049 -0.00002 D11 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D12 3.14111 0.00000 0.00000 0.00047 0.00047 3.14158 D13 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D14 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D16 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D17 -3.14088 0.00000 0.00000 -0.00071 -0.00071 3.14159 D18 0.00050 0.00000 0.00000 -0.00048 -0.00048 0.00002 D19 0.00070 0.00000 0.00000 -0.00070 -0.00070 0.00000 D20 -3.14111 0.00000 0.00000 -0.00046 -0.00046 -3.14158 D21 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D22 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D23 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D32 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D33 0.00053 0.00001 0.00000 -0.00051 -0.00051 0.00002 D34 1.87752 0.00183 0.00000 -0.00100 -0.00100 1.87652 D35 -1.87524 -0.00184 0.00000 -0.00118 -0.00118 -1.87641 D36 -3.14095 0.00001 0.00000 -0.00063 -0.00063 -3.14158 D37 -1.26396 0.00183 0.00000 -0.00112 -0.00112 -1.26508 D38 1.26647 -0.00185 0.00000 -0.00130 -0.00130 1.26517 D39 -0.00052 -0.00001 0.00000 0.00051 0.00051 -0.00002 D40 -1.87756 -0.00183 0.00000 0.00101 0.00101 -1.87655 D41 1.87525 0.00184 0.00000 0.00119 0.00119 1.87644 D42 3.14095 -0.00001 0.00000 0.00064 0.00064 3.14158 D43 1.26391 -0.00183 0.00000 0.00115 0.00115 1.26505 D44 -1.26647 0.00185 0.00000 0.00133 0.00133 -1.26514 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:17:21 2017.